From 0bb74d120fea39b45efcb64ae45e37f4ee9626c3 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 22 Jul 2021 11:18:12 -0300 Subject: [PATCH 01/62] moved origs to inside conditional --- src/CellListMap.jl | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 778b1003..dc155431 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -899,12 +899,12 @@ function inner_loop!(f,box,icell,cl::CellList,output) xpᵢ = pᵢ.coordinates pⱼ = cl.np[i] j = pⱼ.index - i_orig = pᵢ.index_original while j > 0 xpⱼ = pⱼ.coordinates d2 = distance_sq(xpᵢ,xpⱼ) - j_orig = pⱼ.index_original if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end pⱼ = cl.np[pⱼ.index] @@ -935,12 +935,12 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) xpᵢ = pᵢ.coordinates pⱼ = cl.fp[jc] j = pⱼ.index - i_orig = pᵢ.index_original while j > 0 xpⱼ = pⱼ.coordinates d2 = distance_sq(xpᵢ,xpⱼ) - j_orig = pⱼ.index_original if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end pⱼ = cl.np[pⱼ.index] @@ -999,10 +999,10 @@ function inner_loop!(f,output,i,box,cl::CellListPair) j = pⱼ.index # loop over particles of cell jc while j > 0 - j_orig = pⱼ.index_original xpⱼ = pⱼ.coordinates d2 = distance_sq(xpᵢ,xpⱼ) if d2 <= cutoff_sq + j_orig = pⱼ.index_original output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) end pⱼ = cl.large.np[j] From 24db5c9dda84b3ad28a63bc0089c9d175b07640d Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 22 Jul 2021 14:28:36 -0300 Subject: [PATCH 02/62] up --- src/CellListMap.jl | 97 ++++++++++++++++++++++++++++++++++++++++------ 1 file changed, 85 insertions(+), 12 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index dc155431..cf4a7a53 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -190,6 +190,8 @@ Base.@kwdef struct CellList{N,T} fp::Vector{AtomWithIndex{N,T}} " Next particle of cell " np::Vector{AtomWithIndex{N,T}} + " Number of particles in of cell " + npcell::Vector{Int} end function Base.show(io::IO,::MIME"text/plain",cl::CellList) println(typeof(cl)) @@ -243,7 +245,8 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) cwp = Vector{Cell{N}}(undef,number_of_cells) fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) - cl = CellList{N,T}(ncwp,ncp,cwp,fp,np) + npcell = Vector{Int}(undef,number_of_cells) + cl = CellList{N,T}(ncwp,ncp,cwp,fp,np,npcell) return UpdateCellList!(x,box,cl,parallel=parallel) end @@ -321,13 +324,14 @@ function UpdateCellList!( cl::CellList{N,T}; parallel::Bool=true ) where {N,T} - @unpack cwp, fp, np = cl + @unpack cwp, fp, np, npcell = cl number_of_cells = prod(box.nc) if number_of_cells > length(cwp) number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations resize!(cwp,number_of_cells) resize!(fp,number_of_cells) + resize!(npcell,number_of_cells) end @set! cl.ncwp = 0 @@ -335,6 +339,7 @@ function UpdateCellList!( @threads for i in eachindex(cwp) cwp[i] = Cell{N}(0,zero(CartesianIndex{N})) fp[i] = AtomWithIndex{N,T}() + npcell[i] = 0 end @threads for i in eachindex(np) np[i] = AtomWithIndex{N,T}() @@ -343,6 +348,7 @@ function UpdateCellList!( fill!(cwp,Cell{N}(0,zero(CartesianIndex{N}))) fill!(fp,AtomWithIndex{N,T}()) fill!(np,AtomWithIndex{N,T}()) + fill!(npcell,0) end # @@ -500,14 +506,19 @@ Set one index of a cell list """ function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool=true) where {N,T} - @unpack cwp, fp, np = cl + @unpack cwp, fp, np, npcell = cl @set! cl.ncp += 1 icell_cartesian = particle_cell(x,box) icell = cell_linear_index(box.nc,icell_cartesian) # Cells starting with real particles are annotated to be run over - if real_particle && fp[icell].index == 0 - @set! cl.ncwp += 1 - cwp[cl.ncwp] = Cell{N}(icell,icell_cartesian) + if fp[icell] == 0 + npcell[icell] = 1 + if real_particle + @set! cl.ncwp += 1 + cwp[cl.ncwp] = Cell{N}(icell,icell_cartesian) + end + else + npcell[icell] += 1 end if cl.ncp > length(np) old_length = length(np) @@ -921,10 +932,49 @@ function inner_loop!(f,box,icell,cl::CellList,output) return output end +""" +``` +partialsort_cutoff!(x,cutoff) +``` +Function that reorders x vector by putting in the first positions the +elements with values smaller than cutoff + +""" +function partialsort_cutoff!(x,cutoff;by=isequal(x)) + iswap = 1 + @inbounds for i in 1:length(x) + if by(x[i]) <= cutoff + if iswap != i + xtmp = x[iswap] + x[iswap] = x[i] + x[i] = xtmp + end + iswap = iswap + 1 + end + end + return iswap - 1 +end + +struct DIPair + i::Int + d::Float64 + x::SVector{3,Float64} +end + + +using LoopVectorization + +struct S + n::Int + s::Vector{DIPair} +end +const s = S(0,[ DIPair(0,0.,zero(SVector{3,Float64})) for i in 1:100_000 ]) + # # loops over the particles of a neighbour cell # function cell_output!(f,box,cell,cl,output,jc_cartesian) + global s @unpack nc, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) @@ -933,19 +983,42 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates + + for is in 1:s.n + s.s[is] = DIPair(0,0.,zero(SVector{3,Float64})) + end + @set! s.n = cl.npcell[jc] + pⱼ = cl.fp[jc] j = pⱼ.index - while j > 0 + for is in 1:cl.npcell[jc] xpⱼ = pⱼ.coordinates d2 = distance_sq(xpᵢ,xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end + s.s[is] = DIPair(pⱼ.index_original,d2,xpⱼ) pⱼ = cl.np[pⱼ.index] j = pⱼ.index end + n = partialsort_cutoff!(@view(s.s[1:n]),cutoff_sq,by=x->x.d) + + for is in 1:n + j_orig = s.s[is].i + d2 = s.s[is].d + xpⱼ = s.s[is].x + i_orig = pᵢ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + + #while j > 0 + # xpⱼ = pⱼ.coordinates + # d2 = distance_sq(xpᵢ,xpⱼ) + # if d2 <= cutoff_sq + # i_orig = pᵢ.index_original + # j_orig = pⱼ.index_original + # output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + # end + # pⱼ = cl.np[pⱼ.index] + # j = pⱼ.index + #end pᵢ = cl.np[pᵢ.index] i = pᵢ.index end From bc495eaa7327271b4913e8f784166fb637205446 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 22 Jul 2021 14:32:49 -0300 Subject: [PATCH 03/62] up --- src/CellListMap.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index cf4a7a53..471222c9 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -511,7 +511,7 @@ function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool icell_cartesian = particle_cell(x,box) icell = cell_linear_index(box.nc,icell_cartesian) # Cells starting with real particles are annotated to be run over - if fp[icell] == 0 + if fp[icell].index == 0 npcell[icell] = 1 if real_particle @set! cl.ncwp += 1 From 50283a5b44a6e0555a53031ad45caf23b16ac0ca Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 23 Jul 2021 18:20:38 -0300 Subject: [PATCH 04/62] serial version working, but slower for low density --- Project.toml | 2 +- src/CellListMap.jl | 196 +++++++++++++++++++++++++++++++-------------- src/examples.jl | 12 ++- 3 files changed, 147 insertions(+), 63 deletions(-) diff --git a/Project.toml b/Project.toml index 35a48ac6..afb03ddd 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "CellListMap" uuid = "69e1c6dd-3888-40e6-b3c8-31ac5f578864" authors = ["Leandro Martinez and contributors"] -version = "0.5.1" +version = "0.5.2" [deps] DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae" diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 471222c9..2bd44799 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -6,6 +6,7 @@ using StaticArrays using DocStringExtensions using ProgressMeter using Setfield +using LoopVectorization export Box export CellList, UpdateCellList! @@ -155,7 +156,8 @@ struct AtomWithIndex{N,T} index_original::Int coordinates::SVector{N,T} end -AtomWithIndex{N,T}() where {N,T} = AtomWithIndex{N,T}(0,0,zero(SVector{N,T})) +Base.zero(::Type{AtomWithIndex{N,T}}) where {N,T} = + AtomWithIndex{N,T}(0,0,zeros(SVector{N,T})) """ @@ -165,10 +167,27 @@ This structure contains the cell linear index and the information about if this is in the border of the box (such that its neighbouring cells need to be wrapped) """ -struct Cell{N} +struct Cell{N,T} icell::Int cartesian::CartesianIndex{N} + center::SVector{N,T} end +Base.zero(::Type{Cell{N,T}}) where {N,T} = + Cell{N,T}(0,CartesianIndex{N}(0,0,0),zeros(SVector{N,T})) + +""" + +``` +cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} +``` + +Computes the geometric center of a cell, to be used in the projection +of points. Returns a `SVector{N,T}` + +""" +cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = + SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) + """ @@ -185,7 +204,7 @@ Base.@kwdef struct CellList{N,T} " *mutable* number of particles in the computing box " ncp::Int " Indices of the unique cells with Particles " - cwp::Vector{Cell{N}} + cwp::Vector{Cell{N,T}} " First particle of cell " fp::Vector{AtomWithIndex{N,T}} " Next particle of cell " @@ -242,7 +261,7 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) number_of_particles = length(x) ncwp = 0 ncp = 0 - cwp = Vector{Cell{N}}(undef,number_of_cells) + cwp = Vector{Cell{N,T}}(undef,number_of_cells) fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) npcell = Vector{Int}(undef,number_of_cells) @@ -337,17 +356,17 @@ function UpdateCellList!( @set! cl.ncwp = 0 if parallel @threads for i in eachindex(cwp) - cwp[i] = Cell{N}(0,zero(CartesianIndex{N})) - fp[i] = AtomWithIndex{N,T}() + cwp[i] = zero(Cell{N,T}) + fp[i] = zero(AtomWithIndex{N,T}) npcell[i] = 0 end @threads for i in eachindex(np) - np[i] = AtomWithIndex{N,T}() + np[i] = zero(AtomWithIndex{N,T}) end else - fill!(cwp,Cell{N}(0,zero(CartesianIndex{N}))) - fill!(fp,AtomWithIndex{N,T}()) - fill!(np,AtomWithIndex{N,T}()) + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) fill!(npcell,0) end @@ -506,6 +525,7 @@ Set one index of a cell list """ function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool=true) where {N,T} + @unpack cutoff = box @unpack cwp, fp, np, npcell = cl @set! cl.ncp += 1 icell_cartesian = particle_cell(x,box) @@ -515,7 +535,7 @@ function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool npcell[icell] = 1 if real_particle @set! cl.ncwp += 1 - cwp[cl.ncwp] = Cell{N}(icell,icell_cartesian) + cwp[cl.ncwp] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cutoff)) end else npcell[icell] += 1 @@ -524,7 +544,7 @@ function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool old_length = length(np) resize!(np,ceil(Int,1.2*old_length)) for i in old_length+1:length(np) - np[i] = AtomWithIndex{N,T}() + np[i] = zero(AtomWithIndex{N,T}) end end np[cl.ncp] = fp[icell] @@ -704,6 +724,41 @@ end """ +``` +norm(v::SVector{N,T}) where {N,T} +``` + +Computes the norm of a static vector. + +""" +@inline function norm(v::AbstractVector{T}) where T + norm = zero(T) + for x in v + norm += x^2 + end + return sqrt(norm) +end + +""" + +``` +dot(x::SVector{N,T},y::SVector{N,T}) where {N,T} +``` + +Computes the norm of a static vector. + +""" +@inline function dot(x::AbstractVector{T},y::AbstractVector{T}) where T + @assert length(x) == length(y) + dot = zero(T) + for i in eachindex(x) + @inbounds dot += x[i]*y[i] + end + return dot +end + +""" + ``` distance_sq(x,y) ``` @@ -955,71 +1010,92 @@ function partialsort_cutoff!(x,cutoff;by=isequal(x)) return iswap - 1 end -struct DIPair - i::Int - d::Float64 - x::SVector{3,Float64} +struct ProjectedParticle + index_original::Int + xproj::Float64 + coordinates::SVector{3,Float64} end - -using LoopVectorization - -struct S - n::Int - s::Vector{DIPair} +struct ProjectedParticleVector + n::Vector{Int} + p::Vector{ProjectedParticle} end -const s = S(0,[ DIPair(0,0.,zero(SVector{3,Float64})) for i in 1:100_000 ]) + +const projected_particles = ProjectedParticleVector( + [0], [ ProjectedParticle(0,0.,zero(SVector{3,Float64})) for i in 1:100_000 ] +) # # loops over the particles of a neighbour cell # function cell_output!(f,box,cell,cl,output,jc_cartesian) - global s - @unpack nc, cutoff_sq = box + global projected_particles + @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) - # loop over list of non-repeated particles of cell ic + # compute vector connecting cell centers + dc = cell.center - cell_center(jc_cartesian,cutoff) + dc = dc / norm(dc) + + # reset array of projections + pⱼ = cl.fp[jc] + npcell = cl.npcell[jc] + j = pⱼ.index + @turbo for jp in 1:npcell + j_orig = pⱼ.index_original + xpⱼ = pⱼ.coordinates + projected_particles.p[jp] = ProjectedParticle(j_orig,0.,xpⱼ) + pⱼ = cl.np[j] + j = pⱼ.index + end + projected_particles.n[1] = npcell + + @turbo for jp in 1:npcell + j_orig = projected_particles.p[jp].index_original + xpⱼ = projected_particles.p[jp].coordinates + xproj = dot(xpⱼ,dc) + projected_particles.p[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) + end + + # Sort particles according to projection + pp = @view(projected_particles.p[1:npcell]) + sort!(pp,by=x->x.xproj,alg=InsertionSort) + + # Loop over particles of cell icell pᵢ = cl.fp[cell.icell] i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates - - for is in 1:s.n - s.s[is] = DIPair(0,0.,zero(SVector{3,Float64})) - end - @set! s.n = cl.npcell[jc] - - pⱼ = cl.fp[jc] - j = pⱼ.index - for is in 1:cl.npcell[jc] - xpⱼ = pⱼ.coordinates + xproj = dot(xpᵢ,dc) + # Now loop over particles of icell, until abs(xproj - yproj) < cutoff + ipos = searchsortedfirst( + pp, + ProjectedParticle(0,xproj,zero(SVector{3,Float64})), + by=x->x.xproj + ) + j = ipos - 1 + while j >= 1 && xproj - pp[j].xproj <= cutoff + xpⱼ = pp[j].coordinates d2 = distance_sq(xpᵢ,xpⱼ) - s.s[is] = DIPair(pⱼ.index_original,d2,xpⱼ) - pⱼ = cl.np[pⱼ.index] - j = pⱼ.index + if d2 < cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + j -= 1 end - n = partialsort_cutoff!(@view(s.s[1:n]),cutoff_sq,by=x->x.d) - - for is in 1:n - j_orig = s.s[is].i - d2 = s.s[is].d - xpⱼ = s.s[is].x - i_orig = pᵢ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + j = ipos + while j <= npcell && pp[j].xproj - xproj <= cutoff + xpⱼ = pp[j].coordinates + d2 = distance_sq(xpᵢ,xpⱼ) + if d2 < cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + j += 1 end - - #while j > 0 - # xpⱼ = pⱼ.coordinates - # d2 = distance_sq(xpᵢ,xpⱼ) - # if d2 <= cutoff_sq - # i_orig = pᵢ.index_original - # j_orig = pⱼ.index_original - # output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - # end - # pⱼ = cl.np[pⱼ.index] - # j = pⱼ.index - #end - pᵢ = cl.np[pᵢ.index] + pᵢ = cl.np[i] i = pᵢ.index end diff --git a/src/examples.jl b/src/examples.jl index 98810bdd..99422b37 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -377,7 +377,7 @@ function florpi(;N=100_000,cd=true,parallel=true) positions = reshape(reinterpret(SVector{3,Float64},positions),n) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) - box = Box(Lbox, r_max) + box = Box(Lbox, r_max, lcell=1) cl = CellList(positions,box,parallel=parallel) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) @@ -400,6 +400,14 @@ function florpi(;N=100_000,cd=true,parallel=true) n_pairs = hist[1] mean_v_r = hist[2] mean_v_r[n_pairs .> 0] = mean_v_r[n_pairs .> 0]./n_pairs[n_pairs .> 0] - return mean_v_r + + correct_result = [ + 0.0007883474482652579 + -0.0035662371878635722 + -0.00040742008823982926 + 0.0003623877989466509 + -0.0010441334538614498 + ] + return mean_v_r ≈ correct_result, mean_v_r end From 92b3b6e3b5b6424ee083037f1b576504dec369e3 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sat, 24 Jul 2021 15:34:12 -0300 Subject: [PATCH 05/62] deleting projections --- src/CellListMap.jl | 106 ++++++++++++++++++++++----------------------- 1 file changed, 53 insertions(+), 53 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 2bd44799..af0dabea 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -188,6 +188,11 @@ of points. Returns a `SVector{N,T}` cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) +struct ProjectedParticle{N,T} + index_original::Int + xproj::T + coordinates::SVector{N,T} +end """ @@ -211,6 +216,8 @@ Base.@kwdef struct CellList{N,T} np::Vector{AtomWithIndex{N,T}} " Number of particles in of cell " npcell::Vector{Int} + " Auxiliar vector to store projected particles. " + projected_particles::Vector{ProjectedParticle{N,T}} end function Base.show(io::IO,::MIME"text/plain",cl::CellList) println(typeof(cl)) @@ -265,7 +272,8 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) npcell = Vector{Int}(undef,number_of_cells) - cl = CellList{N,T}(ncwp,ncp,cwp,fp,np,npcell) + projected_particles = Vector{ProjectedParticle{N,T}}(undef,number_of_particles) + cl = CellList{N,T}(ncwp,ncp,cwp,fp,np,npcell,projected_particles) return UpdateCellList!(x,box,cl,parallel=parallel) end @@ -992,7 +1000,8 @@ end partialsort_cutoff!(x,cutoff) ``` Function that reorders x vector by putting in the first positions the -elements with values smaller than cutoff +elements with values smaller than cutoff. Returns the number of elements +that satisfy the condition. """ function partialsort_cutoff!(x,cutoff;by=isequal(x)) @@ -1010,91 +1019,82 @@ function partialsort_cutoff!(x,cutoff;by=isequal(x)) return iswap - 1 end -struct ProjectedParticle - index_original::Int - xproj::Float64 - coordinates::SVector{3,Float64} -end - -struct ProjectedParticleVector - n::Vector{Int} - p::Vector{ProjectedParticle} -end - -const projected_particles = ProjectedParticleVector( - [0], [ ProjectedParticle(0,0.,zero(SVector{3,Float64})) for i in 1:100_000 ] -) - # # loops over the particles of a neighbour cell # function cell_output!(f,box,cell,cl,output,jc_cartesian) - global projected_particles + @unpack projected_particles = cl @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) - # compute vector connecting cell centers - dc = cell.center - cell_center(jc_cartesian,cutoff) - dc = dc / norm(dc) - - # reset array of projections +# # Compute projected coordinates of particles of cell j +# pⱼ = cl.fp[jc] +# npcell = cl.npcell[jc] +# j = pⱼ.index +# for jp in 1:npcell +# j_orig = pⱼ.index_original +# xpⱼ = pⱼ.coordinates +# xproj = dot(xpⱼ-cell.center,dc) +# projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) +# pⱼ = cl.np[j] +# j = pⱼ.index +# end + + # Compute projected coordinates of particles of cell j pⱼ = cl.fp[jc] npcell = cl.npcell[jc] j = pⱼ.index - @turbo for jp in 1:npcell + for jp in 1:npcell j_orig = pⱼ.index_original xpⱼ = pⱼ.coordinates - projected_particles.p[jp] = ProjectedParticle(j_orig,0.,xpⱼ) + projected_particles[jp] = ProjectedParticle(j_orig,0.,xpⱼ) pⱼ = cl.np[j] j = pⱼ.index end - projected_particles.n[1] = npcell - - @turbo for jp in 1:npcell - j_orig = projected_particles.p[jp].index_original - xpⱼ = projected_particles.p[jp].coordinates - xproj = dot(xpⱼ,dc) - projected_particles.p[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) - end # Sort particles according to projection - pp = @view(projected_particles.p[1:npcell]) - sort!(pp,by=x->x.xproj,alg=InsertionSort) + pp = @view(projected_particles[1:npcell]) + #sort!(pp,by=x->x.xproj,alg=InsertionSort) # Loop over particles of cell icell pᵢ = cl.fp[cell.icell] i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ,dc) - # Now loop over particles of icell, until abs(xproj - yproj) < cutoff - ipos = searchsortedfirst( - pp, - ProjectedParticle(0,xproj,zero(SVector{3,Float64})), - by=x->x.xproj - ) - j = ipos - 1 - while j >= 1 && xproj - pp[j].xproj <= cutoff +# xproj = dot(xpᵢ-cell.center,dc) + + @turbo for j in 1:npcell + j_orig = pp[j].index_original xpⱼ = pp[j].coordinates d2 = distance_sq(xpᵢ,xpⱼ) - if d2 < cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - j -= 1 + projected_particles[j] = ProjectedParticle(j_orig,d2,xpⱼ) end - j = ipos - while j <= npcell && pp[j].xproj - xproj <= cutoff + n = partialsort_cutoff!(pp,cutoff_sq,by= x -> x.xproj) + + for j in 1:n xpⱼ = pp[j].coordinates d2 = distance_sq(xpᵢ,xpⱼ) +global n1 += 1 if d2 < cutoff_sq +global n2 += 1 i_orig = pᵢ.index_original j_orig = pp[j].index_original output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - j += 1 end + + # Now loop over particles of icell, until abs(xproj - yproj) < cutoff + #j = 1 + #while j <= npcell && pp[j].xproj - xproj <= cutoff + # xpⱼ = pp[j].coordinates + # d2 = distance_sq(xpᵢ,xpⱼ) + # if d2 < cutoff_sq + # i_orig = pᵢ.index_original + # j_orig = pp[j].index_original + # output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + # end + # j += 1 + #end pᵢ = cl.np[i] i = pᵢ.index end From 38dcb8b04ef69dea1a599c76838e18c5b9e2b6da Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sat, 24 Jul 2021 16:46:40 -0300 Subject: [PATCH 06/62] removed repeated computations --- src/CellListMap.jl | 53 +++++++++------------------------------------- 1 file changed, 10 insertions(+), 43 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index af0dabea..80580be1 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -996,9 +996,11 @@ function inner_loop!(f,box,icell,cl::CellList,output) end """ + ``` partialsort_cutoff!(x,cutoff) ``` + Function that reorders x vector by putting in the first positions the elements with values smaller than cutoff. Returns the number of elements that satisfy the condition. @@ -1006,14 +1008,12 @@ that satisfy the condition. """ function partialsort_cutoff!(x,cutoff;by=isequal(x)) iswap = 1 - @inbounds for i in 1:length(x) + @inbounds for i in eachindex(x) if by(x[i]) <= cutoff if iswap != i - xtmp = x[iswap] - x[iswap] = x[i] - x[i] = xtmp + x[iswap], x[i] = x[i], x[iswap] end - iswap = iswap + 1 + iswap += 1 end end return iswap - 1 @@ -1027,20 +1027,7 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) -# # Compute projected coordinates of particles of cell j -# pⱼ = cl.fp[jc] -# npcell = cl.npcell[jc] -# j = pⱼ.index -# for jp in 1:npcell -# j_orig = pⱼ.index_original -# xpⱼ = pⱼ.coordinates -# xproj = dot(xpⱼ-cell.center,dc) -# projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) -# pⱼ = cl.np[j] -# j = pⱼ.index -# end - - # Compute projected coordinates of particles of cell j + # Copy coordinates of particles of cell jcell into continuous array pⱼ = cl.fp[jc] npcell = cl.npcell[jc] j = pⱼ.index @@ -1051,17 +1038,13 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) pⱼ = cl.np[j] j = pⱼ.index end - - # Sort particles according to projection pp = @view(projected_particles[1:npcell]) - #sort!(pp,by=x->x.xproj,alg=InsertionSort) # Loop over particles of cell icell pᵢ = cl.fp[cell.icell] i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates -# xproj = dot(xpᵢ-cell.center,dc) @turbo for j in 1:npcell j_orig = pp[j].index_original @@ -1073,28 +1056,12 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) for j in 1:n xpⱼ = pp[j].coordinates - d2 = distance_sq(xpᵢ,xpⱼ) -global n1 += 1 - if d2 < cutoff_sq -global n2 += 1 - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end + d2 = pp[j].xproj + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - # Now loop over particles of icell, until abs(xproj - yproj) < cutoff - #j = 1 - #while j <= npcell && pp[j].xproj - xproj <= cutoff - # xpⱼ = pp[j].coordinates - # d2 = distance_sq(xpᵢ,xpⱼ) - # if d2 < cutoff_sq - # i_orig = pᵢ.index_original - # j_orig = pp[j].index_original - # output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - # end - # j += 1 - #end pᵢ = cl.np[i] i = pᵢ.index end From 077a123fc48a69a5721a5c3b63dae9e663247dd2 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sat, 24 Jul 2021 20:28:07 -0300 Subject: [PATCH 07/62] up --- src/CellListMap.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 80580be1..44338fd3 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1006,10 +1006,10 @@ elements with values smaller than cutoff. Returns the number of elements that satisfy the condition. """ -function partialsort_cutoff!(x,cutoff;by=isequal(x)) +function partialsort_cutoff!(x,cutoff) iswap = 1 @inbounds for i in eachindex(x) - if by(x[i]) <= cutoff + if x[i].xproj <= cutoff if iswap != i x[iswap], x[i] = x[i], x[iswap] end @@ -1052,7 +1052,7 @@ function cell_output!(f,box,cell,cl,output,jc_cartesian) d2 = distance_sq(xpᵢ,xpⱼ) projected_particles[j] = ProjectedParticle(j_orig,d2,xpⱼ) end - n = partialsort_cutoff!(pp,cutoff_sq,by= x -> x.xproj) + n = partialsort_cutoff!(pp, cutoff_sq) for j in 1:n xpⱼ = pp[j].coordinates From b1241aad66802074fa90c88ffff92790981c132b Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 26 Jul 2021 14:04:54 -0300 Subject: [PATCH 08/62] up (projection implementation serial) --- src/CellListMap.jl | 49 ++++++++++++++++++++++++---------------------- 1 file changed, 26 insertions(+), 23 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 44338fd3..9b09d5f0 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -998,18 +998,18 @@ end """ ``` -partialsort_cutoff!(x,cutoff) +partition!(x::AbstractVector,by) ``` -Function that reorders x vector by putting in the first positions the -elements with values smaller than cutoff. Returns the number of elements +Function that reorders `x` vector by putting in the first positions the +elements with values satisfying `by(el)`. Returns the number of elements that satisfy the condition. """ -function partialsort_cutoff!(x,cutoff) +function partition!(x::AbstractVector,by) where T iswap = 1 @inbounds for i in eachindex(x) - if x[i].xproj <= cutoff + if by(x[i]) if iswap != i x[iswap], x[i] = x[i], x[iswap] end @@ -1022,46 +1022,49 @@ end # # loops over the particles of a neighbour cell # -function cell_output!(f,box,cell,cl,output,jc_cartesian) +function cell_output!(f,box,icell,cl,output,jc_cartesian) @unpack projected_particles = cl @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) - # Copy coordinates of particles of cell jcell into continuous array + # Vector connecting cell centers + Δc = cell_center(jc_cartesian,cutoff) - icell.center + + # Copy coordinates of particles of icell jcell into continuous array, + # and project them into the vector connecting cell centers pⱼ = cl.fp[jc] npcell = cl.npcell[jc] j = pⱼ.index for jp in 1:npcell j_orig = pⱼ.index_original xpⱼ = pⱼ.coordinates - projected_particles[jp] = ProjectedParticle(j_orig,0.,xpⱼ) + xproj = dot(xpⱼ - icell.center,Δc) + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) pⱼ = cl.np[j] j = pⱼ.index end pp = @view(projected_particles[1:npcell]) + # Sort particles according to projection norm + sort!(pp, by=el->el.xproj,alg=InsertionSort) + # Loop over particles of cell icell - pᵢ = cl.fp[cell.icell] + pᵢ = cl.fp[icell.icell] i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates - - @turbo for j in 1:npcell - j_orig = pp[j].index_original + xproj = dot(xpᵢ-icell.center,Δc) + j = 1 + while j <= npcell && xproj - pp[j].xproj <= cutoff xpⱼ = pp[j].coordinates d2 = distance_sq(xpᵢ,xpⱼ) - projected_particles[j] = ProjectedParticle(j_orig,d2,xpⱼ) - end - n = partialsort_cutoff!(pp, cutoff_sq) - - for j in 1:n - xpⱼ = pp[j].coordinates - d2 = pp[j].xproj - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + j += 1 end - pᵢ = cl.np[i] i = pᵢ.index end From e6156ce6818644cdb94864cd4eac6dab27f30ca3 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 26 Jul 2021 15:48:15 -0300 Subject: [PATCH 09/62] split files --- src/CellListMap.jl | 592 +-------------------------------------- src/LargeDenseSystems.jl | 329 ++++++++++++++++++++++ src/StructTypes.jl | 312 +++++++++++++++++++++ 3 files changed, 645 insertions(+), 588 deletions(-) create mode 100644 src/LargeDenseSystems.jl create mode 100644 src/StructTypes.jl diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 9b09d5f0..cd226f65 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -12,168 +12,8 @@ export Box export CellList, UpdateCellList! export map_pairwise! -""" - -$(TYPEDEF) - -$(TYPEDFIELDS) - -Structure that contains some data required to compute the linked cells. To -be initialized with the box size and cutoff. - -## Example - -```julia-repl -julia> sides = [250,250,250]; - -julia> cutoff = 10; - -julia> box = Box(sides,cutoff) -Box{3, Float64} - sides: [250.0, 250.0, 250.0] - cutoff: 10.0 - number of cells on each dimension: [25, 25, 25] (lcell: 1) - Total number of cells: 15625 - -``` - -""" -Base.@kwdef struct Box{N,T,M} - unit_cell::SMatrix{N,N,T,M} - unit_cell_max::SVector{N,T} - lcell::Int - nc::SVector{N,Int} - cutoff::T - cutoff_sq::T - ranges::SVector{N,UnitRange{Int}} -end - -""" - -``` -Box(unit_cell::AbstractMatrix, cutoff; T::DataType=Float64, lcell::Int=1) -``` - -Construct box structure given the cell matrix of lattice vectors. - -### Example -```julia -julia> unit_cell = [ 100 50 0 - 0 120 0 - 0 0 130 ]; - -julia> box = Box(unit_cell,10) -Box{3, Float64} - unit cell: [100.0 50.0 0.0; 0.0 120.0 0.0; 0.0 0.0 130.0] - cutoff: 10.0 - number of cells on each dimension: [16, 13, 14] (lcell: 1) - Total number of cells: 2912 - -``` - -""" -function Box(unit_cell::AbstractMatrix, cutoff, T::DataType, lcell::Int=1) - N = size(unit_cell)[1] - @assert N == size(unit_cell)[2] "Unit cell matrix must be square." - @assert count(unit_cell .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." - unit_cell_max = SVector{N,T}(sum(@view(unit_cell[:,i]) for i in 1:N)) - unit_cell = SMatrix{N,N,T}(unit_cell) - nc = SVector{N,Int}( - ceil.(Int,max.(1,(unit_cell_max .+ 2*cutoff)/(cutoff/lcell))) - ) - ranges = ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max) - return Box{N,T,N*N}( - unit_cell, - unit_cell_max, - lcell, nc, - cutoff, - cutoff^2, - ranges - ) -end -Box(unit_cell::AbstractMatrix,cutoff;T::DataType=Float64,lcell::Int=1) = - Box(unit_cell,cutoff,T,lcell) - -function Base.show(io::IO,::MIME"text/plain",box::Box) - println(typeof(box)) - println(" unit cell: ", box.unit_cell) - println(" unit cell maximum: ", box.unit_cell_max) - println(" cutoff: ", box.cutoff) - println(" number of cells on each dimension: ",box.nc, " (lcell: ",box.lcell,")") - print(" Total number of cells: ", prod(box.nc)) -end - -""" - -``` -Box(sides::AbstractVector, cutoff; T::DataType=Float64, lcell::Int=1) -``` - -For orthorhombic unit cells, `Box` can be initialized with a vector of the length of each side. - -### Example -```julia -julia> box = Box([120,150,100],10) -Box{3, Float64} - unit cell: [120.0 0.0 0.0; 0.0 150.0 0.0; 0.0 0.0 100.0] - cutoff: 10.0 - number of cells on each dimension: [13, 16, 11] (lcell: 1) - Total number of cells: 2288 - -``` - -""" -function Box(sides::AbstractVector, cutoff, T::DataType, lcell::Int=1) - N = length(sides) - cart_idxs = CartesianIndices((1:N,1:N)) - # Build unit cell matrix from lengths - unit_cell = SMatrix{N,N,T,N*N}( - ntuple(N*N) do i - c = cart_idxs[i] - if c[1] == c[2] - return sides[c[1]] - else - return zero(T) - end - end - ) - return Box(unit_cell,cutoff,T,lcell) -end -Box(sides::AbstractVector,cutoff;T::DataType=Float64,lcell::Int=1) = - Box(sides,cutoff,T,lcell) - -""" - -$(TYPEDEF) - -Copies particle coordinates and associated index, to build contiguous particle lists -in memory when building the cell lists. This strategy duplicates the particle coordinates -data, but is probably worth the effort. - -""" -struct AtomWithIndex{N,T} - index::Int - index_original::Int - coordinates::SVector{N,T} -end -Base.zero(::Type{AtomWithIndex{N,T}}) where {N,T} = - AtomWithIndex{N,T}(0,0,zeros(SVector{N,T})) - -""" - -$(TYPEDEF) - -This structure contains the cell linear index and the information about if this cell -is in the border of the box (such that its neighbouring cells need to be wrapped) - -""" -struct Cell{N,T} - icell::Int - cartesian::CartesianIndex{N} - center::SVector{N,T} -end -Base.zero(::Type{Cell{N,T}}) where {N,T} = - Cell{N,T}(0,CartesianIndex{N}(0,0,0),zeros(SVector{N,T})) +include("./StructTypes.jl") +include("./LargeDenseSystems.jl") """ @@ -188,221 +28,9 @@ of points. Returns a `SVector{N,T}` cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) -struct ProjectedParticle{N,T} - index_original::Int - xproj::T - coordinates::SVector{N,T} -end - -""" - -$(TYPEDEF) - -$(TYPEDFIELDS) - -Structure that contains the cell lists information. - -""" -Base.@kwdef struct CellList{N,T} - " *mutable* number of cells with particles " - ncwp::Int - " *mutable* number of particles in the computing box " - ncp::Int - " Indices of the unique cells with Particles " - cwp::Vector{Cell{N,T}} - " First particle of cell " - fp::Vector{AtomWithIndex{N,T}} - " Next particle of cell " - np::Vector{AtomWithIndex{N,T}} - " Number of particles in of cell " - npcell::Vector{Int} - " Auxiliar vector to store projected particles. " - projected_particles::Vector{ProjectedParticle{N,T}} -end -function Base.show(io::IO,::MIME"text/plain",cl::CellList) - println(typeof(cl)) - println(" $(cl.ncwp) cells with real particles.") - print(" $(cl.ncp) particles in computing box, including images.") -end - -# Structure that will cointain the cell lists of two independent sets of -# particles for cross-computation of interactions -@with_kw struct CellListPair{V,N,T} - small::V - large::CellList{N,T} - swap::Bool -end -function Base.show(io::IO,::MIME"text/plain",cl::CellListPair) - print(typeof(cl),"\n") - print(" $(length(cl.small)) particles in the smallest vector.\n") - print(" $(cl.large.ncwp) cells with particles.") -end - -""" - -``` -CellList(x::AbstractVector{SVector{N,T}},box::Box,parallel=true) where {N,T} -``` - -Function that will initialize a `CellList` structure from scracth, given a vector -or particle coordinates (as `SVector`s) and a `Box`, which contain the size ofthe -system, cutoff, etc. - -### Example - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:100000 ]; - -julia> cl = CellListMap.CellList(x,box) -CellList{3, Float64} - with 15597 cells with particles. - -``` - -""" -function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) where {N,T} - number_of_cells = ceil(Int,prod(box.nc)) - # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images - number_of_particles = length(x) - ncwp = 0 - ncp = 0 - cwp = Vector{Cell{N,T}}(undef,number_of_cells) - fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) - np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) - npcell = Vector{Int}(undef,number_of_cells) - projected_particles = Vector{ProjectedParticle{N,T}}(undef,number_of_particles) - cl = CellList{N,T}(ncwp,ncp,cwp,fp,np,npcell,projected_particles) - return UpdateCellList!(x,box,cl,parallel=parallel) -end - -""" - -``` -CellList(x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}},box::Box;parallel=true) where {N,T} -``` - -Function that will initialize a `CellListPair` structure from scracth, given two vectors -of particle coordinates and a `Box`, which contain the size ofthe system, cutoff, etc. The cell lists -will be constructed for the largest vector, and a reference to the smallest vector is annotated. - - -### Example - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; - -julia> cl = CellList(x,y,box) -CellListMap.CellListPair{3, Float64} - 1000 particles in the smallest vector. - 7452 cells with particles. - -``` - -""" -function CellList( - x::AbstractVector{SVector{N,T}}, - y::AbstractVector{SVector{N,T}}, - box::Box; - parallel::Bool=true -) where {N,T} - if length(x) <= length(y) - y_cl = CellList(y,box,parallel=parallel) - cl_pair = CellListPair(small=x,large=y_cl,swap=false) - else - x_cl = CellList(x,box,parallel=parallel) - cl_pair = CellListPair(small=y,large=x_cl,swap=true) - end - return cl_pair -end - -""" - -``` -UpdateCellList!(x::AbstractVector{SVector{N,T}},box::Box,cl:CellList{N,T},parallel=true) where {N,T} -``` - -Function that will update a previously allocated `CellList` structure, given new updated particle positions, for example. - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = CellList(x,box); - -julia> box = Box([260,260,260],10); - -julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = UpdateCellList!(x,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box, - cl::CellList{N,T}; - parallel::Bool=true -) where {N,T} - @unpack cwp, fp, np, npcell = cl - - number_of_cells = prod(box.nc) - if number_of_cells > length(cwp) - number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations - resize!(cwp,number_of_cells) - resize!(fp,number_of_cells) - resize!(npcell,number_of_cells) - end - - @set! cl.ncwp = 0 - if parallel - @threads for i in eachindex(cwp) - cwp[i] = zero(Cell{N,T}) - fp[i] = zero(AtomWithIndex{N,T}) - npcell[i] = 0 - end - @threads for i in eachindex(np) - np[i] = zero(AtomWithIndex{N,T}) - end - else - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(AtomWithIndex{N,T})) - fill!(np,zero(AtomWithIndex{N,T})) - fill!(npcell,0) - end - - # - # The following part cannot be *easily* paralelized, because - # there is concurrency on the construction of the cell lists - # - - # - # Add virtual particles to edge cells - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) - cl = replicate_particle!(ip,p,box,cl) - end - # - # Add true particles, such that the first particle of each cell is - # always a true particle - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) - cl = add_particle_to_celllist!(ip,p,box,cl) - end - - return cl -end - +# # Function that checks if the particule is outside the computation bounding box +# function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} for i in 1:N (x[i] >= box.unit_cell_max[i] + box.cutoff) && return true @@ -529,39 +157,6 @@ end """ -Set one index of a cell list - -""" -function add_particle_to_celllist!(ip,x::SVector{N,T},box,cl;real_particle::Bool=true) where {N,T} - @unpack cutoff = box - @unpack cwp, fp, np, npcell = cl - @set! cl.ncp += 1 - icell_cartesian = particle_cell(x,box) - icell = cell_linear_index(box.nc,icell_cartesian) - # Cells starting with real particles are annotated to be run over - if fp[icell].index == 0 - npcell[icell] = 1 - if real_particle - @set! cl.ncwp += 1 - cwp[cl.ncwp] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cutoff)) - end - else - npcell[icell] += 1 - end - if cl.ncp > length(np) - old_length = length(np) - resize!(np,ceil(Int,1.2*old_length)) - for i in old_length+1:length(np) - np[i] = zero(AtomWithIndex{N,T}) - end - end - np[cl.ncp] = fp[icell] - fp[icell] = AtomWithIndex(cl.ncp,ip,x) - return cl -end - -""" - ``` wrap_cell_fraction(x,cell) ``` @@ -924,77 +519,10 @@ function map_pairwise!(f::F1, output, box::Box, cl::CellListPair; return output end -# -# Serial version for self-pairwise computations -# -function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList; - show_progress::Bool=false -) where {F} - show_progress && (p = Progress(cl.ncwp,dt=1)) - for icell in 1:cl.ncwp - output = inner_loop!(f,box,icell,cl,output) - show_progress && next!(p) - end - return output -end - # Chunck splitter, we jump over cells such that possible # heterogeneities have greater changes of getting split into different chuncks splitter(it,n) = it:nthreads():n -# -# Parallel version for self-pairwise computations -# -function map_pairwise_parallel!(f::F1, output, box::Box, cl::CellList; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress::Bool=false -) where {F1,F2} - show_progress && (p = Progress(cl.ncwp,dt=1)) - @threads for it in 1:nthreads() - for icell in splitter(it,cl.ncwp) - output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -function inner_loop!(f,box,icell,cl::CellList,output) - @unpack cutoff_sq = box - cell = cl.cwp[icell] - - # loop over list of non-repeated particles of cell ic - pᵢ = cl.fp[cell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - pⱼ = cl.np[i] - j = pⱼ.index - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = distance_sq(xpᵢ,xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - pⱼ = cl.np[pⱼ.index] - j = pⱼ.index - end - pᵢ = cl.np[pᵢ.index] - i = pᵢ.index - end - - for jcell in neighbour_cells(box) - output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) - end - - return output -end - """ ``` @@ -1019,118 +547,6 @@ function partition!(x::AbstractVector,by) where T return iswap - 1 end -# -# loops over the particles of a neighbour cell -# -function cell_output!(f,box,icell,cl,output,jc_cartesian) - @unpack projected_particles = cl - @unpack nc, cutoff, cutoff_sq = box - jc = cell_linear_index(nc,jc_cartesian) - - # Vector connecting cell centers - Δc = cell_center(jc_cartesian,cutoff) - icell.center - - # Copy coordinates of particles of icell jcell into continuous array, - # and project them into the vector connecting cell centers - pⱼ = cl.fp[jc] - npcell = cl.npcell[jc] - j = pⱼ.index - for jp in 1:npcell - j_orig = pⱼ.index_original - xpⱼ = pⱼ.coordinates - xproj = dot(xpⱼ - icell.center,Δc) - projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) - pⱼ = cl.np[j] - j = pⱼ.index - end - pp = @view(projected_particles[1:npcell]) - - # Sort particles according to projection norm - sort!(pp, by=el->el.xproj,alg=InsertionSort) - - # Loop over particles of cell icell - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ-icell.center,Δc) - j = 1 - while j <= npcell && xproj - pp[j].xproj <= cutoff - xpⱼ = pp[j].coordinates - d2 = distance_sq(xpᵢ,xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - j += 1 - end - pᵢ = cl.np[i] - i = pᵢ.index - end - - return output -end - -# -# Serial version for cross-interaction computations -# -function map_pairwise_serial!(f::F, output, box::Box, cl::CellListPair; - show_progress=show_progress -) where {F} - show_progress && (p = Progress(length(cl.small),dt=1)) - for i in eachindex(cl.small) - output = inner_loop!(f,output,i,box,cl) - show_progress && next!(p) - end - return output -end - -# -# Parallel version for cross-interaction computations -# -function map_pairwise_parallel!(f::F1, output, box::Box, cl::CellListPair; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress=show_progress -) where {F1,F2} - show_progress && (p = Progress(length(cl.small),dt=1)) - @threads for it in 1:nthreads() - for i in splitter(it,length(cl.small)) - output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -# -# Inner loop of cross-interaction computations -# -function inner_loop!(f,output,i,box,cl::CellListPair) - @unpack unit_cell, nc, cutoff_sq = box - xpᵢ = wrap_to_first(cl.small[i],unit_cell) - ic = particle_cell(xpᵢ,box) - for neighbour_cell in neighbour_cells_all(box) - jc = cell_linear_index(nc,neighbour_cell+ic) - pⱼ = cl.large.fp[jc] - j = pⱼ.index - # loop over particles of cell jc - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = distance_sq(xpᵢ,xpⱼ) - if d2 <= cutoff_sq - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) - end - pⱼ = cl.large.np[j] - j = pⱼ.index - end - end - return output -end - # # Functions to reduce the output of common options (vectors of numbers # and vectors of vectors) diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl new file mode 100644 index 00000000..2d2bd946 --- /dev/null +++ b/src/LargeDenseSystems.jl @@ -0,0 +1,329 @@ +# +# Functions to deal with large and dense system, avoiding the maximum number +# of unnecessary loop iterations over non-interacting particles +# + +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box,cl:CellList{LargeDenseSystem,N,T}, + parallel=true +) where {N,T} +``` + +Function that will update a previously allocated `CellList` structure, given new updated particle +positions of large and dense systems. + +## Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = CellList(x,box); + +julia> box = Box([260,260,260],10); + +julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = UpdateCellList!(x,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box, + cl::CellList{LargeDenseSystem,N,T}; + parallel::Bool=true +) where {N,T} + @unpack cwp, fp, np, npcell = cl + + number_of_cells = prod(box.nc) + if number_of_cells > length(cwp) + number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations + resize!(cwp,number_of_cells) + resize!(fp,number_of_cells) + resize!(npcell,number_of_cells) + end + + cl.ncwp[1] = 0 + if parallel + @threads for i in eachindex(cwp) + cwp[i] = zero(Cell{N,T}) + fp[i] = zero(AtomWithIndex{N,T}) + npcell[i] = 0 + end + @threads for i in eachindex(np) + np[i] = zero(AtomWithIndex{N,T}) + end + else + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) + fill!(npcell,0) + end + + # + # The following part cannot be *easily* paralelized, because + # there is concurrency on the construction of the cell lists + # + + # + # Add virtual particles to edge cells + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = replicate_particle!(ip,p,box,cl) + end + # + # Add true particles, such that the first particle of each cell is + # always a true particle + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = add_particle_to_celllist!(ip,p,box,cl) + end + + return cl +end + +""" + +Set one index of a cell list + +""" +function add_particle_to_celllist!( + ip, + x::SVector{N,T}, + box, + cl::CellList{LargeDenseSystem,N,T}; + real_particle::Bool=true +) where {N,T} + @unpack cutoff = box + @unpack ncp, ncwp, cwp, fp, np, npcell = cl + ncp[1] += 1 + icell_cartesian = particle_cell(x,box) + icell = cell_linear_index(box.nc,icell_cartesian) + # Cells starting with real particles are annotated to be run over + if fp[icell].index == 0 + npcell[icell] = 1 + if real_particle + ncwp[1] += 1 + cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cutoff)) + end + else + npcell[icell] += 1 + end + if ncp[1] > length(np) + old_length = length(np) + resize!(np,ceil(Int,1.2*old_length)) + for i in old_length+1:length(np) + np[i] = zero(AtomWithIndex{N,T}) + end + end + np[ncp[1]] = fp[icell] + fp[icell] = AtomWithIndex(ncp[1],ip,x) + return cl +end + +# +# Serial version for self-pairwise computations +# +function map_pairwise_serial!( + f::F, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + show_progress::Bool=false +) where {F,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + for icell in 1:cl.ncwp[1] + output = inner_loop!(f,box,icell,cl,output) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for self-pairwise computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress::Bool=false +) where {F1,F2,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + @threads for it in 1:nthreads() + for icell in splitter(it,cl.ncwp[1]) + output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +function inner_loop!( + f,box,icell, + cl::CellList{LargeDenseSystem,N,T}, + output +) where {N,T} + @unpack cutoff_sq = box + cell = cl.cwp[icell] + + # loop over list of non-repeated particles of cell ic + pᵢ = cl.fp[cell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + pⱼ = cl.np[i] + j = pⱼ.index + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = distance_sq(xpᵢ,xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + pⱼ = cl.np[pⱼ.index] + j = pⱼ.index + end + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + end + + for jcell in neighbour_cells(box) + output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) + end + + return output +end + +# +# loops over the particles of a neighbour cell +# +function cell_output!( + f, + box, + icell, + cl::CellList{LargeDenseSystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack projected_particles = cl + @unpack nc, cutoff, cutoff_sq = box + jc = cell_linear_index(nc,jc_cartesian) + + # Vector connecting cell centers + Δc = cell_center(jc_cartesian,cutoff) - icell.center + + # Copy coordinates of particles of icell jcell into continuous array, + # and project them into the vector connecting cell centers + pⱼ = cl.fp[jc] + npcell = cl.npcell[jc] + j = pⱼ.index + for jp in 1:npcell + j_orig = pⱼ.index_original + xpⱼ = pⱼ.coordinates + xproj = dot(xpⱼ - icell.center,Δc) + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) + pⱼ = cl.np[j] + j = pⱼ.index + end + pp = @view(projected_particles[1:npcell]) + + # Sort particles according to projection norm + sort!(pp, by=el->el.xproj,alg=InsertionSort) + + # Loop over particles of cell icell + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + xproj = dot(xpᵢ-icell.center,Δc) + j = 1 + while j <= npcell && xproj - pp[j].xproj <= cutoff + xpⱼ = pp[j].coordinates + d2 = distance_sq(xpᵢ,xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + j += 1 + end + pᵢ = cl.np[i] + i = pᵢ.index + end + + return output +end + +# +# Serial version for cross-interaction computations +# +function map_pairwise_serial!( + f::F, output, box::Box, + cl::CellListPair{LargeDenseSystem,N,T}; + show_progress=show_progress +) where {F,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + for i in eachindex(cl.small) + output = inner_loop!(f,output,i,box,cl) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for cross-interaction computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, + cl::CellListPair{LargeDenseSystem,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress=show_progress +) where {F1,F2,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + @threads for it in 1:nthreads() + for i in splitter(it,length(cl.small)) + output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +# +# Inner loop of cross-interaction computations +# +function inner_loop!( + f,output,i,box, + cl::CellListPair{LargeDenseSystem,N,T} +) where {N,T} + @unpack unit_cell, nc, cutoff_sq = box + xpᵢ = wrap_to_first(cl.small[i],unit_cell) + ic = particle_cell(xpᵢ,box) + for neighbour_cell in neighbour_cells_all(box) + jc = cell_linear_index(nc,neighbour_cell+ic) + pⱼ = cl.large.fp[jc] + j = pⱼ.index + # loop over particles of cell jc + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = distance_sq(xpᵢ,xpⱼ) + if d2 <= cutoff_sq + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + end + pⱼ = cl.large.np[j] + j = pⱼ.index + end + end + return output +end diff --git a/src/StructTypes.jl b/src/StructTypes.jl new file mode 100644 index 00000000..c6542706 --- /dev/null +++ b/src/StructTypes.jl @@ -0,0 +1,312 @@ + +# +# Type of systems, to dispatch methods accordingly +# +struct TinySystem end +struct MediumSparseSystem end +struct MediumDenseSystem end +struct LargeSparseSystem end +struct LargeDenseSystem end + +""" + +$(TYPEDEF) + +$(TYPEDFIELDS) + +Structure that contains some data required to compute the linked cells. To +be initialized with the box size and cutoff. + +## Example + +```julia-repl +julia> sides = [250,250,250]; + +julia> cutoff = 10; + +julia> box = Box(sides,cutoff) +Box{3, Float64} + sides: [250.0, 250.0, 250.0] + cutoff: 10.0 + number of cells on each dimension: [25, 25, 25] (lcell: 1) + Total number of cells: 15625 + +``` + +""" +Base.@kwdef struct Box{N,T,M} + unit_cell::SMatrix{N,N,T,M} + unit_cell_max::SVector{N,T} + lcell::Int + nc::SVector{N,Int} + cutoff::T + cutoff_sq::T + ranges::SVector{N,UnitRange{Int}} +end + +""" + +``` +Box(unit_cell::AbstractMatrix, cutoff; T::DataType=Float64, lcell::Int=1) +``` + +Construct box structure given the cell matrix of lattice vectors. + +### Example +```julia +julia> unit_cell = [ 100 50 0 + 0 120 0 + 0 0 130 ]; + +julia> box = Box(unit_cell,10) +Box{3, Float64} + unit cell: [100.0 50.0 0.0; 0.0 120.0 0.0; 0.0 0.0 130.0] + cutoff: 10.0 + number of cells on each dimension: [16, 13, 14] (lcell: 1) + Total number of cells: 2912 + +``` + +""" +function Box(unit_cell::AbstractMatrix, cutoff, T::DataType, lcell::Int=1) + N = size(unit_cell)[1] + @assert N == size(unit_cell)[2] "Unit cell matrix must be square." + @assert count(unit_cell .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." + unit_cell_max = SVector{N,T}(sum(@view(unit_cell[:,i]) for i in 1:N)) + unit_cell = SMatrix{N,N,T}(unit_cell) + nc = SVector{N,Int}( + ceil.(Int,max.(1,(unit_cell_max .+ 2*cutoff)/(cutoff/lcell))) + ) + ranges = ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max) + return Box{N,T,N*N}( + unit_cell, + unit_cell_max, + lcell, nc, + cutoff, + cutoff^2, + ranges + ) +end +Box(unit_cell::AbstractMatrix,cutoff;T::DataType=Float64,lcell::Int=1) = + Box(unit_cell,cutoff,T,lcell) + +function Base.show(io::IO,::MIME"text/plain",box::Box) + println(typeof(box)) + println(" unit cell: ", box.unit_cell) + println(" unit cell maximum: ", box.unit_cell_max) + println(" cutoff: ", box.cutoff) + println(" number of cells on each dimension: ",box.nc, " (lcell: ",box.lcell,")") + print(" Total number of cells: ", prod(box.nc)) +end + +""" + +``` +Box(sides::AbstractVector, cutoff; T::DataType=Float64, lcell::Int=1) +``` + +For orthorhombic unit cells, `Box` can be initialized with a vector of the length of each side. + +### Example +```julia +julia> box = Box([120,150,100],10) +Box{3, Float64} + unit cell: [120.0 0.0 0.0; 0.0 150.0 0.0; 0.0 0.0 100.0] + cutoff: 10.0 + number of cells on each dimension: [13, 16, 11] (lcell: 1) + Total number of cells: 2288 + +``` + +""" +function Box(sides::AbstractVector, cutoff, T::DataType, lcell::Int=1) + N = length(sides) + cart_idxs = CartesianIndices((1:N,1:N)) + # Build unit cell matrix from lengths + unit_cell = SMatrix{N,N,T,N*N}( + ntuple(N*N) do i + c = cart_idxs[i] + if c[1] == c[2] + return sides[c[1]] + else + return zero(T) + end + end + ) + return Box(unit_cell,cutoff,T,lcell) +end +Box(sides::AbstractVector,cutoff;T::DataType=Float64,lcell::Int=1) = + Box(sides,cutoff,T,lcell) + +""" + +$(TYPEDEF) + +Copies particle coordinates and associated index, to build contiguous particle lists +in memory when building the cell lists. This strategy duplicates the particle coordinates +data, but is probably worth the effort. + +""" +struct AtomWithIndex{N,T} + index::Int + index_original::Int + coordinates::SVector{N,T} +end +Base.zero(::Type{AtomWithIndex{N,T}}) where {N,T} = + AtomWithIndex{N,T}(0,0,zeros(SVector{N,T})) + +""" + +$(TYPEDEF) + +This structure contains the cell linear index and the information about if this cell +is in the border of the box (such that its neighbouring cells need to be wrapped) + +""" +struct Cell{N,T} + icell::Int + cartesian::CartesianIndex{N} + center::SVector{N,T} +end +Base.zero(::Type{Cell{N,T}}) where {N,T} = + Cell{N,T}(0,CartesianIndex{N}(0,0,0),zeros(SVector{N,T})) + +""" + +Auxiliary structure to contain projected particles in large and +and dense systems. + +""" +struct ProjectedParticle{N,T} + index_original::Int + xproj::T + coordinates::SVector{N,T} +end + +""" + +$(TYPEDEF) + +$(TYPEDFIELDS) + +Structure that contains the cell lists information. + +""" +Base.@kwdef struct CellList{SystemType,N,T} + " *mutable* number of cells with particles " + ncwp::Vector{Int} + " *mutable* number of particles in the computing box " + ncp::Vector{Int} + " Indices of the unique cells with Particles " + cwp::Vector{Cell{N,T}} + " First particle of cell " + fp::Vector{AtomWithIndex{N,T}} + " Next particle of cell " + np::Vector{AtomWithIndex{N,T}} + " Number of particles in of cell " + npcell::Vector{Int} + " Auxiliar vector to store projected particles. " + projected_particles::Vector{ProjectedParticle{N,T}} +end +function Base.show(io::IO,::MIME"text/plain",cl::CellList) + println(typeof(cl)) + println(" $(cl.ncwp[1]) cells with real particles.") + print(" $(cl.ncp[1]) particles in computing box, including images.") +end + +# Structure that will cointain the cell lists of two independent sets of +# particles for cross-computation of interactions +@with_kw struct CellListPair{SystemType,V,N,T} + small::V + large::CellList{SystemType,N,T} + swap::Bool +end +function Base.show(io::IO,::MIME"text/plain",cl::CellListPair) + print(typeof(cl),"\n") + print(" $(length(cl.small)) particles in the smallest vector.\n") + print(" $(cl.large.ncwp[1]) cells with particles.") +end + +""" + +``` +CellList(x::AbstractVector{SVector{N,T}},box::Box,parallel=true) where {N,T} +``` + +Function that will initialize a `CellList` structure from scracth, given a vector +or particle coordinates (as `SVector`s) and a `Box`, which contain the size ofthe +system, cutoff, etc. + +### Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:100000 ]; + +julia> cl = CellListMap.CellList(x,box) +CellList{3, Float64} + with 15597 cells with particles. + +``` + +""" +function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) where {N,T} + number_of_cells = ceil(Int,prod(box.nc)) + # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images + number_of_particles = length(x) + ncwp = [0] + ncp = [0] + cwp = Vector{Cell{N,T}}(undef,number_of_cells) + fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) + np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) + npcell = Vector{Int}(undef,number_of_cells) + projected_particles = Vector{ProjectedParticle{N,T}}(undef,number_of_particles) + cl = CellList{LargeDenseSystem,N,T}(ncwp,ncp,cwp,fp,np,npcell,projected_particles) + return UpdateCellList!(x,box,cl,parallel=parallel) +end + +""" + +``` +CellList(x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}},box::Box;parallel=true) where {N,T} +``` + +Function that will initialize a `CellListPair` structure from scracth, given two vectors +of particle coordinates and a `Box`, which contain the size ofthe system, cutoff, etc. The cell lists +will be constructed for the largest vector, and a reference to the smallest vector is annotated. + + +### Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; + +julia> cl = CellList(x,y,box) +CellListMap.CellListPair{3, Float64} + 1000 particles in the smallest vector. + 7452 cells with particles. + +``` + +""" +function CellList( + x::AbstractVector{SVector{N,T}}, + y::AbstractVector{SVector{N,T}}, + box::Box; + parallel::Bool=true +) where {N,T} + if length(x) <= length(y) + y_cl = CellList(y,box,parallel=parallel) + cl_pair = CellListPair(small=x,large=y_cl,swap=false) + else + x_cl = CellList(x,box,parallel=parallel) + cl_pair = CellListPair(small=y,large=x_cl,swap=true) + end + return cl_pair +end + From 43eda1a6d155149ba229c395e6115f14cc039c86 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 26 Jul 2021 15:54:54 -0300 Subject: [PATCH 10/62] split files --- src/CellListMap.jl | 308 +-------------------------------------- src/CellOperations.jl | 297 +++++++++++++++++++++++++++++++++++++ src/LargeDenseSystems.jl | 13 ++ 3 files changed, 311 insertions(+), 307 deletions(-) create mode 100644 src/CellOperations.jl diff --git a/src/CellListMap.jl b/src/CellListMap.jl index cd226f65..44273ef7 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -13,229 +13,11 @@ export CellList, UpdateCellList! export map_pairwise! include("./StructTypes.jl") +include("./CellOperations.jl") include("./LargeDenseSystems.jl") """ -``` -cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} -``` - -Computes the geometric center of a cell, to be used in the projection -of points. Returns a `SVector{N,T}` - -""" -cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = - SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) - -# -# Function that checks if the particule is outside the computation bounding box -# -function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} - for i in 1:N - (x[i] >= box.unit_cell_max[i] + box.cutoff) && return true - (x[i] < -box.cutoff) && return true - end - return false -end -out_of_bounding_box(p::AtomWithIndex,box::Box{N,T,M}) where {N,T,M} = - out_of_bounding_box(p.coordinates,box) - -""" - -``` -replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} -``` - -Replicates the particle as many times as necessary to fill the computing box. - -""" -function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} - @unpack ranges = box - for i in ranges[1] - for j in ranges[2] - i == 0 && j == 0 && continue - x = translation_image(p,box.unit_cell,(i,j)) - if ! out_of_bounding_box(x,box) - cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) - end - end - end - return cl -end - -""" - -``` -replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} -``` - -Replicates the particle as many times as necessary to fill the computing box. - -""" -function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} - @unpack ranges = box - for i in ranges[1] - for j in ranges[2] - for k in ranges[3] - i == 0 && j == 0 && k == 0 && continue - x = translation_image(p,box.unit_cell,(i,j,k)) - if ! out_of_bounding_box(x,box) - cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) - end - end - end - end - return cl -end - -function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{3,T}) where T - V = SVector{3,T} - c = cutoff - um = unit_cell_max - cell_vertices = SVector{8,V}( - V( -c, -c, -c ), - V( um[1] + c, -c, -c ), - V( um[1] + c, um[2] + c, -c ), - V( um[1] + c, -c, um[3] + c ), - V( um[1] + c, um[2] + c, um[3] + c ), - V( -c, um[2] + c, -c ), - V( -c, um[2] + c, um[3] + c ), - V( -c, -c, um[3] + c ) - ) - r_min, r_max = _ranges_of_replicas( - nc, - SVector{3,Int}(-1,-1,-1), - unit_cell, - cell_vertices - ) - ranges = SVector{3,UnitRange{Int}}( - r_min[1]:r_max[1], - r_min[2]:r_max[2], - r_min[3]:r_max[3] - ) - return ranges -end - -function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{2,T}) where T - V = SVector{2,T} - c = cutoff - um = unit_cell_max - cell_vertices = SVector{4,V}( - V( -c, -c ), - V( um[1] + c, -c ), - V( -c, um[2] + c ), - V( um[1] + c, um[2] + c ) - ) - r_min, r_max = _ranges_of_replicas( - nc, - SVector{2,Int}(-1,-1), - unit_cell, - cell_vertices - ) - ranges = SVector{2,UnitRange{Int}}( - r_min[1]:r_max[1], - r_min[2]:r_max[2] - ) - return ranges -end - -function _ranges_of_replicas(r_min,r_max,unit_cell,cell_vertices) - for vert in cell_vertices - r = unit_cell \ vert - ri = @. ceil(Int,abs(r)) - for (i,el) in pairs(r) - if el < 0 - @set! ri[i] = -ri[i] - end - end - r_min = min.(ri,r_min) - r_max = max.(ri,r_max) - end - return r_min, r_max -end - -""" - -``` -wrap_cell_fraction(x,cell) -``` - -`x` is a vector of dimension `N` and `cell` a matrix of dimension `NxN` - -""" -@inline function wrap_cell_fraction(x,cell) - p = rem.(cell\x,1) - for i in eachindex(p) - if p[i] < 0 - @set! p[i] += 1 - end - end - return p -end - -""" - -``` -wrap_to_first(x::SVector{N,T},cell) where {N,T} -``` - -Wraps the coordinates of point `x` such that the returning coordinates are in the -first unit cell with all-positive coordinates. - -""" -@inline function wrap_to_first(x,cell) - p = wrap_cell_fraction(x,cell) - return cell*p -end -""" - -``` -wrap_to_first(x::SVector{N,T},box::Box) -``` - -Wraps the coordinates of point `x` such that the returning coordinates are in the -first unit cell with all-positive coordinates, given the `Box` structure. - -""" -@inline wrap_to_first(x,box::Box) = wrap_to_first(x,box.unit_cell) - -""" - -``` -wrap_relative_to(x::T, xref, cell) where T<:AbstractVector -``` - -Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`. - -""" -function wrap_relative_to(x::T, xref, cell) where T<:AbstractVector - p = SVector{length(x),eltype(x)}(rem.(cell\(x-xref),1)) - for i in eachindex(p) - if p[i] > 0.5 - @set! p[i] -= 1 - elseif p[i] < -0.5 - @set! p[i] += 1 - end - end - return cell*p + xref -end - -""" - -``` -translation_image(x::SVector{N,T},unit_cell,indices) where {N,T} -``` - -Translate vector `x` according to the `unit_cell` lattice vectors and the `indices` -provided. - -""" -translation_image(x::SVector{N,T},unit_cell,indices) where {T,N} = - x + unit_cell*SVector{N,T}(ntuple(i -> indices[i],N)) - -""" - ``` UpdateCellList!( x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, @@ -277,56 +59,6 @@ end """ -``` -neighbour_cells(box::Box{N,T,M}) where {N,M} -``` - -Function that returns the iterator of the cartesian indices of the cells that must be -evaluated (forward, i. e. to avoid repeated interactions) -if the cells have sides of length `box.cutoff/box.lcell`. `N` can be -`2` or `3`, for two- or three-dimensional systems. - -""" -function neighbour_cells(box::Box{3,T,9}) where T - @unpack lcell = box - nb = Iterators.flatten(( - CartesianIndices((1:lcell,-lcell:lcell,-lcell:lcell)), - CartesianIndices((0:0,1:lcell,-lcell:lcell)), - CartesianIndices((0:0,0:0,1:lcell)) - )) - return nb -end -function neighbour_cells(box::Box{2,T,4}) where T - @unpack lcell = box - nb = Iterators.flatten(( - CartesianIndices((1:lcell,-lcell:lcell)), - CartesianIndices((0:0,1:lcell)) - )) - return nb -end - -""" - -``` -neighbour_cells_all(box::Box{N,T,M}) where {N,M} -``` - -Function that returns the iterator of the cartesian indices of all neighbouring -cells of a cell if the cells have sides of `box.cutoff/box.lcell`. `N` can be -`2` or `3`, for two- or three-dimensional systems. - -""" -function neighbour_cells_all(box::Box{3,T,9}) where T - @unpack lcell = box - return CartesianIndices((-lcell:lcell,-lcell:lcell,-lcell:lcell)) -end -function neighbour_cells_all(box::Box{2,T,4}) where T - @unpack lcell = box - return CartesianIndices((-lcell:lcell,-lcell:lcell)) -end - -""" - ``` norm(v::SVector{N,T}) where {N,T} ``` @@ -392,44 +124,6 @@ Function to compute Euclidean distances between two n-dimensional vectors. """ -``` -particle_cell(x::SVector{N,T}, box::Box) where {N,T} -``` - -Returns the coordinates of the computing cell to which a particle belongs, given its coordinates -and the cutoff/cell. - -""" -@inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = - CartesianIndex(ntuple(i -> floor(Int,(x[i] .+ box.cutoff)/(box.cutoff/box.lcell) + 1), N)) - -""" - -``` -cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} -``` - -Given the linear index of the cell in the cell list, returns the cartesian indices -of the cell (for arbitrary dimension N). - -""" -@inline cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} = - CartesianIndices(ntuple(i -> nc[i],N))[i1D] - -""" - -``` -cell_linear_index(nc::SVector{N,Int}, indices) where N -``` - -Returns the index of the cell, in the 1D representation, from its cartesian coordinates. - -""" -@inline cell_linear_index(nc::SVector{N,Int}, indices) where N = - LinearIndices(ntuple(i -> nc[i],N))[ntuple(i->indices[i],N)...] - -""" - ``` map_pairwise!(f::Function,output,box::Box,cl::CellList;parallel::Bool=true,show_progress::Bool=false) ``` diff --git a/src/CellOperations.jl b/src/CellOperations.jl new file mode 100644 index 00000000..ff1d987a --- /dev/null +++ b/src/CellOperations.jl @@ -0,0 +1,297 @@ +# +# Function that checks if the particule is outside the computation bounding box +# +function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} + for i in 1:N + (x[i] >= box.unit_cell_max[i] + box.cutoff) && return true + (x[i] < -box.cutoff) && return true + end + return false +end +out_of_bounding_box(p::AtomWithIndex,box::Box{N,T,M}) where {N,T,M} = + out_of_bounding_box(p.coordinates,box) + +""" + +``` +replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} +``` + +Replicates the particle as many times as necessary to fill the computing box. + +""" +function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} + @unpack ranges = box + for i in ranges[1] + for j in ranges[2] + i == 0 && j == 0 && continue + x = translation_image(p,box.unit_cell,(i,j)) + if ! out_of_bounding_box(x,box) + cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) + end + end + end + return cl +end + +""" + +``` +replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} +``` + +Replicates the particle as many times as necessary to fill the computing box. + +""" +function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} + @unpack ranges = box + for i in ranges[1] + for j in ranges[2] + for k in ranges[3] + i == 0 && j == 0 && k == 0 && continue + x = translation_image(p,box.unit_cell,(i,j,k)) + if ! out_of_bounding_box(x,box) + cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) + end + end + end + end + return cl +end + +function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{3,T}) where T + V = SVector{3,T} + c = cutoff + um = unit_cell_max + cell_vertices = SVector{8,V}( + V( -c, -c, -c ), + V( um[1] + c, -c, -c ), + V( um[1] + c, um[2] + c, -c ), + V( um[1] + c, -c, um[3] + c ), + V( um[1] + c, um[2] + c, um[3] + c ), + V( -c, um[2] + c, -c ), + V( -c, um[2] + c, um[3] + c ), + V( -c, -c, um[3] + c ) + ) + r_min, r_max = _ranges_of_replicas( + nc, + SVector{3,Int}(-1,-1,-1), + unit_cell, + cell_vertices + ) + ranges = SVector{3,UnitRange{Int}}( + r_min[1]:r_max[1], + r_min[2]:r_max[2], + r_min[3]:r_max[3] + ) + return ranges +end + +function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{2,T}) where T + V = SVector{2,T} + c = cutoff + um = unit_cell_max + cell_vertices = SVector{4,V}( + V( -c, -c ), + V( um[1] + c, -c ), + V( -c, um[2] + c ), + V( um[1] + c, um[2] + c ) + ) + r_min, r_max = _ranges_of_replicas( + nc, + SVector{2,Int}(-1,-1), + unit_cell, + cell_vertices + ) + ranges = SVector{2,UnitRange{Int}}( + r_min[1]:r_max[1], + r_min[2]:r_max[2] + ) + return ranges +end + +function _ranges_of_replicas(r_min,r_max,unit_cell,cell_vertices) + for vert in cell_vertices + r = unit_cell \ vert + ri = @. ceil(Int,abs(r)) + for (i,el) in pairs(r) + if el < 0 + @set! ri[i] = -ri[i] + end + end + r_min = min.(ri,r_min) + r_max = max.(ri,r_max) + end + return r_min, r_max +end + +""" + +``` +wrap_cell_fraction(x,cell) +``` + +`x` is a vector of dimension `N` and `cell` a matrix of dimension `NxN` + +""" +@inline function wrap_cell_fraction(x,cell) + p = rem.(cell\x,1) + for i in eachindex(p) + if p[i] < 0 + @set! p[i] += 1 + end + end + return p +end + +""" + +``` +wrap_to_first(x::SVector{N,T},cell) where {N,T} +``` + +Wraps the coordinates of point `x` such that the returning coordinates are in the +first unit cell with all-positive coordinates. + +""" +@inline function wrap_to_first(x,cell) + p = wrap_cell_fraction(x,cell) + return cell*p +end +""" + +``` +wrap_to_first(x::SVector{N,T},box::Box) +``` + +Wraps the coordinates of point `x` such that the returning coordinates are in the +first unit cell with all-positive coordinates, given the `Box` structure. + +""" +@inline wrap_to_first(x,box::Box) = wrap_to_first(x,box.unit_cell) + +""" + +``` +wrap_relative_to(x::T, xref, cell) where T<:AbstractVector +``` + +Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`. + +""" +function wrap_relative_to(x::T, xref, cell) where T<:AbstractVector + p = SVector{length(x),eltype(x)}(rem.(cell\(x-xref),1)) + for i in eachindex(p) + if p[i] > 0.5 + @set! p[i] -= 1 + elseif p[i] < -0.5 + @set! p[i] += 1 + end + end + return cell*p + xref +end + +""" + +``` +translation_image(x::SVector{N,T},unit_cell,indices) where {N,T} +``` + +Translate vector `x` according to the `unit_cell` lattice vectors and the `indices` +provided. + +""" +translation_image(x::SVector{N,T},unit_cell,indices) where {T,N} = + x + unit_cell*SVector{N,T}(ntuple(i -> indices[i],N)) + +""" + +``` +neighbour_cells(box::Box{N,T,M}) where {N,M} +``` + +Function that returns the iterator of the cartesian indices of the cells that must be +evaluated (forward, i. e. to avoid repeated interactions) +if the cells have sides of length `box.cutoff/box.lcell`. `N` can be +`2` or `3`, for two- or three-dimensional systems. + +""" +function neighbour_cells(box::Box{3,T,9}) where T + @unpack lcell = box + nb = Iterators.flatten(( + CartesianIndices((1:lcell,-lcell:lcell,-lcell:lcell)), + CartesianIndices((0:0,1:lcell,-lcell:lcell)), + CartesianIndices((0:0,0:0,1:lcell)) + )) + return nb +end +function neighbour_cells(box::Box{2,T,4}) where T + @unpack lcell = box + nb = Iterators.flatten(( + CartesianIndices((1:lcell,-lcell:lcell)), + CartesianIndices((0:0,1:lcell)) + )) + return nb +end + +""" + +``` +neighbour_cells_all(box::Box{N,T,M}) where {N,M} +``` + +Function that returns the iterator of the cartesian indices of all neighbouring +cells of a cell if the cells have sides of `box.cutoff/box.lcell`. `N` can be +`2` or `3`, for two- or three-dimensional systems. + +""" +function neighbour_cells_all(box::Box{3,T,9}) where T + @unpack lcell = box + return CartesianIndices((-lcell:lcell,-lcell:lcell,-lcell:lcell)) +end +function neighbour_cells_all(box::Box{2,T,4}) where T + @unpack lcell = box + return CartesianIndices((-lcell:lcell,-lcell:lcell)) +end + +""" + +``` +particle_cell(x::SVector{N,T}, box::Box) where {N,T} +``` + +Returns the coordinates of the computing cell to which a particle belongs, given its coordinates +and the cutoff/cell. + +""" +@inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = + CartesianIndex(ntuple(i -> floor(Int,(x[i] .+ box.cutoff)/(box.cutoff/box.lcell) + 1), N)) + +""" + +``` +cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} +``` + +Given the linear index of the cell in the cell list, returns the cartesian indices +of the cell (for arbitrary dimension N). + +""" +@inline cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} = + CartesianIndices(ntuple(i -> nc[i],N))[i1D] + +""" + +``` +cell_linear_index(nc::SVector{N,Int}, indices) where N +``` + +Returns the index of the cell, in the 1D representation, from its cartesian coordinates. + +""" +@inline cell_linear_index(nc::SVector{N,Int}, indices) where N = + LinearIndices(ntuple(i -> nc[i],N))[ntuple(i->indices[i],N)...] + + + + diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index 2d2bd946..df9aafde 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -1,3 +1,16 @@ +""" + +``` +cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} +``` + +Computes the geometric center of a cell, to be used in the projection +of points. Returns a `SVector{N,T}` + +""" +cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = + SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) + # # Functions to deal with large and dense system, avoiding the maximum number # of unnecessary loop iterations over non-interacting particles From a901b72b60769b0b097a41035e3385b760c0bb62 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 26 Jul 2021 16:15:51 -0300 Subject: [PATCH 11/62] uses linearalgebra functions --- src/CellListMap.jl | 149 +-------------------------------------- src/LargeDenseSystems.jl | 6 +- src/SystemCommons.jl | 81 +++++++++++++++++++++ src/testing.jl | 4 +- 4 files changed, 89 insertions(+), 151 deletions(-) create mode 100644 src/SystemCommons.jl diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 44273ef7..db2b1926 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,5 +1,7 @@ module CellListMap +using StaticArrays +using LinearAlgebra: dot, norm, norm_sqr using Base.Threads using Parameters using StaticArrays @@ -15,112 +17,7 @@ export map_pairwise! include("./StructTypes.jl") include("./CellOperations.jl") include("./LargeDenseSystems.jl") - -""" - -``` -UpdateCellList!( - x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, - box::Box,cl:CellListPair,parallel=true -) where {N,T} -``` - -Function that will update a previously allocated `CellListPair` structure, given new updated particle positions, for example. - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; - -julia> cl = CellList(x,y,box); - -julia> cl = UpdateCellList!(x,y,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - y::AbstractVector{SVector{N,T}}, - box::Box,cl_pair::CellListPair; - parallel::Bool=true -) where {N,T} - - if length(x) <= length(y) - UpdateCellList!(y,box,cl_pair.large,parallel=parallel) - else - UpdateCellList!(x,box,cl_pair.large,parallel=parallel) - end - - return cl_pair -end - -""" - -``` -norm(v::SVector{N,T}) where {N,T} -``` - -Computes the norm of a static vector. - -""" -@inline function norm(v::AbstractVector{T}) where T - norm = zero(T) - for x in v - norm += x^2 - end - return sqrt(norm) -end - -""" - -``` -dot(x::SVector{N,T},y::SVector{N,T}) where {N,T} -``` - -Computes the norm of a static vector. - -""" -@inline function dot(x::AbstractVector{T},y::AbstractVector{T}) where T - @assert length(x) == length(y) - dot = zero(T) - for i in eachindex(x) - @inbounds dot += x[i]*y[i] - end - return dot -end - -""" - -``` -distance_sq(x,y) -``` - -Function to compute squared Euclidean distances between two n-dimensional vectors. - -""" -@inline function distance_sq(x::AbstractVector{T}, y::AbstractVector{T}) where T - @assert length(x) == length(y) - d = zero(T) - @inbounds for i in eachindex(x) - d += (x[i]-y[i])^2 - end - return d -end - -""" - -``` -distance(x,y) -``` - -Function to compute Euclidean distances between two n-dimensional vectors. - -""" -@inline distance(x::AbstractVector{T}, y::AbstractVector{T}) where T = - sqrt(distance_sq(x,y)) +include("./SystemCommons.jl") """ @@ -213,46 +110,6 @@ function map_pairwise!(f::F1, output, box::Box, cl::CellListPair; return output end -# Chunck splitter, we jump over cells such that possible -# heterogeneities have greater changes of getting split into different chuncks -splitter(it,n) = it:nthreads():n - -""" - -``` -partition!(x::AbstractVector,by) -``` - -Function that reorders `x` vector by putting in the first positions the -elements with values satisfying `by(el)`. Returns the number of elements -that satisfy the condition. - -""" -function partition!(x::AbstractVector,by) where T - iswap = 1 - @inbounds for i in eachindex(x) - if by(x[i]) - if iswap != i - x[iswap], x[i] = x[i], x[iswap] - end - iswap += 1 - end - end - return iswap - 1 -end - -# -# Functions to reduce the output of common options (vectors of numbers -# and vectors of vectors) -# -reduce(output::Number, output_threaded::Vector{<:Number}) = sum(output_threaded) -function reduce(output::AbstractVector, output_threaded::AbstractVector{<:AbstractVector}) - for i in 1:nthreads() - @. output += output_threaded[i] - end - return output -end - # # Test and example functions # diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index df9aafde..17c927b1 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -195,7 +195,7 @@ function inner_loop!( j = pⱼ.index while j > 0 xpⱼ = pⱼ.coordinates - d2 = distance_sq(xpᵢ,xpⱼ) + d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq i_orig = pᵢ.index_original j_orig = pⱼ.index_original @@ -260,7 +260,7 @@ function cell_output!( j = 1 while j <= npcell && xproj - pp[j].xproj <= cutoff xpⱼ = pp[j].coordinates - d2 = distance_sq(xpᵢ,xpⱼ) + d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq i_orig = pᵢ.index_original j_orig = pp[j].index_original @@ -329,7 +329,7 @@ function inner_loop!( # loop over particles of cell jc while j > 0 xpⱼ = pⱼ.coordinates - d2 = distance_sq(xpᵢ,xpⱼ) + d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq j_orig = pⱼ.index_original output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl new file mode 100644 index 00000000..5ba969ca --- /dev/null +++ b/src/SystemCommons.jl @@ -0,0 +1,81 @@ + +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, + box::Box,cl:CellListPair,parallel=true +) where {N,T} +``` + +Function that will update a previously allocated `CellListPair` structure, given new updated particle positions, for example. + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; + +julia> cl = CellList(x,y,box); + +julia> cl = UpdateCellList!(x,y,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + y::AbstractVector{SVector{N,T}}, + box::Box,cl_pair::CellListPair; + parallel::Bool=true +) where {N,T} + + if length(x) <= length(y) + UpdateCellList!(y,box,cl_pair.large,parallel=parallel) + else + UpdateCellList!(x,box,cl_pair.large,parallel=parallel) + end + + return cl_pair +end + +""" + +``` +partition!(x::AbstractVector,by) +``` + +Function that reorders `x` vector by putting in the first positions the +elements with values satisfying `by(el)`. Returns the number of elements +that satisfy the condition. + +""" +function partition!(x::AbstractVector,by) where T + iswap = 1 + @inbounds for i in eachindex(x) + if by(x[i]) + if iswap != i + x[iswap], x[i] = x[i], x[iswap] + end + iswap += 1 + end + end + return iswap - 1 +end + +# Chunck splitter, we jump over cells such that possible +# heterogeneities have greater changes of getting split into different chuncks +splitter(it,n) = it:nthreads():n + +# +# Functions to reduce the output of common options (vectors of numbers +# and vectors of vectors) +# +reduce(output::Number, output_threaded::Vector{<:Number}) = sum(output_threaded) +function reduce(output::AbstractVector, output_threaded::AbstractVector{<:AbstractVector}) + for i in 1:nthreads() + @. output += output_threaded[i] + end + return output +end diff --git a/src/testing.jl b/src/testing.jl index 151aa30d..29363f71 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -7,7 +7,7 @@ function map_naive!(f,output,x,box) xᵢ = x[i] for j in i+1:length(x) xⱼ = wrap_relative_to(x[j],xᵢ,unit_cell) - d2 = distance_sq(xᵢ,xⱼ) + d2 = norm_sqr(xᵢ - xⱼ) if d2 <= cutoff_sq output = f(xᵢ,xⱼ,i,j,d2,output) end @@ -25,7 +25,7 @@ function map_naive_two!(f,output,x,y,box) xᵢ = x[i] for j in 1:length(y) yⱼ = wrap_relative_to(y[j],xᵢ,unit_cell) - d2 = distance_sq(xᵢ,yⱼ) + d2 = norm_sqr(xᵢ - yⱼ) if d2 <= cutoff_sq output = f(xᵢ,yⱼ,i,j,d2,output) end From f66f374bbf5f03ba3c0d928b4573425d1cbc9d46 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 26 Jul 2021 16:17:58 -0300 Subject: [PATCH 12/62] remove repeated using --- src/CellListMap.jl | 1 - 1 file changed, 1 deletion(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index db2b1926..354d2ab9 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,6 +1,5 @@ module CellListMap -using StaticArrays using LinearAlgebra: dot, norm, norm_sqr using Base.Threads using Parameters From b816c8fb525fc3cce60079305798697c510e1608 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 11:32:52 -0300 Subject: [PATCH 13/62] up --- src/CellListMap.jl | 19 ++- src/CellOperations.jl | 54 +++---- src/LargeDenseSystems.jl | 27 ++-- src/StructTypes.jl | 58 +++++-- src/SystemCommons.jl | 15 ++ src/TinySystems.jl | 329 +++++++++++++++++++++++++++++++++++++++ src/examples.jl | 2 +- src/testing.jl | 17 +- 8 files changed, 448 insertions(+), 73 deletions(-) create mode 100644 src/TinySystems.jl diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 354d2ab9..7022a6e0 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -24,16 +24,25 @@ include("./SystemCommons.jl") map_pairwise!(f::Function,output,box::Box,cl::CellList;parallel::Bool=true,show_progress::Bool=false) ``` -This function will run over every pair of particles which are closer than `box.cutoff` and compute -the Euclidean distance between the particles, considering the periodic boundary conditions given -in the `Box` structure. If the distance is smaller than the cutoff, a function `f` of the coordinates -of the two particles will be computed. +This function will run over every pair of particles which are closer than +`box.cutoff` and compute the Euclidean distance between the particles, +considering the periodic boundary conditions given in the `Box` structure. +If the distance is smaller than the cutoff, a function `f` of the +coordinates of the two particles will be computed. The function `f` receives six arguments as input: ``` f(x,y,i,j,d2,output) ``` -Which are the coordinates of one particle, the coordinates of the second particle, the index of the first particle, the index of the second particle, the squared distance between them, and the `output` variable. It has also to return the same `output` variable. Thus, `f` may or not mutate `output`, but in either case it must return it. With that, it is possible to compute an average property of the distance of the particles or, for example, build a histogram. The squared distance `d2` is computed internally for comparison with the `cutoff`, and is passed to the `f` because many times it is used for the desired computation. +Which are the coordinates of one particle, the coordinates of the +second particle, the index of the first particle, the index of the second +particle, the squared distance between them, and the `output` variable. +It has also to return the same `output` variable. Thus, `f` may or not +mutate `output`, but in either case it must return it. With that, it is +possible to compute an average property of the distance of the particles +or, for example, build a histogram. The squared distance `d2` is computed internally for comparison with the +`cutoff`, and is passed to the `f` because many times it is used for the +desired computation. ## Example diff --git a/src/CellOperations.jl b/src/CellOperations.jl index ff1d987a..366de30e 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -2,9 +2,10 @@ # Function that checks if the particule is outside the computation bounding box # function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} + @unpack cell_size, nc, lcell = box for i in 1:N - (x[i] >= box.unit_cell_max[i] + box.cutoff) && return true - (x[i] < -box.cutoff) && return true + (x[i] < -cell_size*lcell) && return true + (x[i] >= (nc[i]-lcell)*cell_size) && return true end return false end @@ -34,6 +35,7 @@ function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} return cl end + """ ``` @@ -59,23 +61,23 @@ function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} return cl end -function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{3,T}) where T +function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) where T V = SVector{3,T} - c = cutoff - um = unit_cell_max + cmin = ntuple(i->-lcell*cell_size,3) + cmax = ntuple(i->(nc[i]-lcell)*cell_size,3) cell_vertices = SVector{8,V}( - V( -c, -c, -c ), - V( um[1] + c, -c, -c ), - V( um[1] + c, um[2] + c, -c ), - V( um[1] + c, -c, um[3] + c ), - V( um[1] + c, um[2] + c, um[3] + c ), - V( -c, um[2] + c, -c ), - V( -c, um[2] + c, um[3] + c ), - V( -c, -c, um[3] + c ) + V( cmin[1], cmin[2], cmin[3] ), + V( cmin[1], cmin[2], cmax[3] ), + V( cmin[1], cmax[2], cmin[3] ), + V( cmin[1], cmax[2], cmax[3] ), + V( cmax[1], cmin[2], cmin[3] ), + V( cmax[1], cmin[2], cmax[3] ), + V( cmax[1], cmax[2], cmin[3] ), + V( cmax[1], cmax[2], cmax[3] ) ) r_min, r_max = _ranges_of_replicas( nc, - SVector{3,Int}(-1,-1,-1), + SVector{3,Int}(-lcell,-lcell,-lcell), unit_cell, cell_vertices ) @@ -87,19 +89,19 @@ function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{3,T}) whe return ranges end -function ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max::SVector{2,T}) where T +function ranges_of_replicas(lcell,cell_size,nc,unit_cell::SMatrix{2,2,T,4}) where T V = SVector{2,T} - c = cutoff - um = unit_cell_max + cmin = ntuple(i->-lcell*cell_size,2) + cmax = ntuple(i->(nc[i]-lcell)*cell_size,2) cell_vertices = SVector{4,V}( - V( -c, -c ), - V( um[1] + c, -c ), - V( -c, um[2] + c ), - V( um[1] + c, um[2] + c ) + V( cmin[1], cmin[2] ), + V( cmin[1], cmax[2] ), + V( cmax[1], cmin[2] ), + V( cmax[1], cmax[2] ), ) r_min, r_max = _ranges_of_replicas( nc, - SVector{2,Int}(-1,-1), + SVector{2,Int}(-lcell,-lcell), unit_cell, cell_vertices ) @@ -212,7 +214,7 @@ neighbour_cells(box::Box{N,T,M}) where {N,M} Function that returns the iterator of the cartesian indices of the cells that must be evaluated (forward, i. e. to avoid repeated interactions) -if the cells have sides of length `box.cutoff/box.lcell`. `N` can be +if the cells have sides of length `box.cell_size`. `N` can be `2` or `3`, for two- or three-dimensional systems. """ @@ -241,7 +243,7 @@ neighbour_cells_all(box::Box{N,T,M}) where {N,M} ``` Function that returns the iterator of the cartesian indices of all neighbouring -cells of a cell if the cells have sides of `box.cutoff/box.lcell`. `N` can be +cells of a cell if the cells have sides of `box.cell_size`. `N` can be `2` or `3`, for two- or three-dimensional systems. """ @@ -261,11 +263,11 @@ particle_cell(x::SVector{N,T}, box::Box) where {N,T} ``` Returns the coordinates of the computing cell to which a particle belongs, given its coordinates -and the cutoff/cell. +and the cell_size. """ @inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = - CartesianIndex(ntuple(i -> floor(Int,(x[i] .+ box.cutoff)/(box.cutoff/box.lcell) + 1), N)) + CartesianIndex(ntuple(i -> floor(Int,(x[i] .+ box.cell_size*box.lcell)/box.cell_size + 1), N)) """ diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index 17c927b1..5a02d702 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -1,16 +1,3 @@ -""" - -``` -cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} -``` - -Computes the geometric center of a cell, to be used in the projection -of points. Returns a `SVector{N,T}` - -""" -cell_center(c::CartesianIndex{N},cutoff::T) where {N,T} = - SVector{N,T}(ntuple(i-> cutoff*c[i]/2, N)) - # # Functions to deal with large and dense system, avoiding the maximum number # of unnecessary loop iterations over non-interacting particles @@ -116,7 +103,7 @@ function add_particle_to_celllist!( cl::CellList{LargeDenseSystem,N,T}; real_particle::Bool=true ) where {N,T} - @unpack cutoff = box + @unpack cell_size = box @unpack ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) @@ -126,7 +113,11 @@ function add_particle_to_celllist!( npcell[icell] = 1 if real_particle ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cutoff)) + cwp[ncwp[1]] = Cell{N,T}( + icell, + icell_cartesian, + cell_center(icell_cartesian,cell_size) + ) end else npcell[icell] += 1 @@ -227,11 +218,11 @@ function cell_output!( jc_cartesian ) where {N,T} @unpack projected_particles = cl - @unpack nc, cutoff, cutoff_sq = box + @unpack nc, cell_size, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) # Vector connecting cell centers - Δc = cell_center(jc_cartesian,cutoff) - icell.center + Δc = cell_center(jc_cartesian,cell_size) - icell.center # Copy coordinates of particles of icell jcell into continuous array, # and project them into the vector connecting cell centers @@ -241,7 +232,7 @@ function cell_output!( for jp in 1:npcell j_orig = pⱼ.index_original xpⱼ = pⱼ.coordinates - xproj = dot(xpⱼ - icell.center,Δc) + xproj = dot(xpⱼ-icell.center,Δc) projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) pⱼ = cl.np[j] j = pⱼ.index diff --git a/src/StructTypes.jl b/src/StructTypes.jl index c6542706..5e4f0d7d 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -36,12 +36,13 @@ Box{3, Float64} """ Base.@kwdef struct Box{N,T,M} unit_cell::SMatrix{N,N,T,M} - unit_cell_max::SVector{N,T} lcell::Int nc::SVector{N,Int} cutoff::T cutoff_sq::T ranges::SVector{N,UnitRange{Int}} + scale_cutoff::T + cell_size::T end """ @@ -68,32 +69,50 @@ Box{3, Float64} ``` """ -function Box(unit_cell::AbstractMatrix, cutoff, T::DataType, lcell::Int=1) +function Box( + unit_cell::AbstractMatrix, + cutoff, + T::DataType, + lcell::Int=1, + scale_cutoff=1.0 +) + + @assert lcell >= 1 "lcell must be greater or equal to 1" + @assert scale_cutoff >= 1 "scale_cutoff must be greater or equal to 1.0" + N = size(unit_cell)[1] @assert N == size(unit_cell)[2] "Unit cell matrix must be square." @assert count(unit_cell .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." - unit_cell_max = SVector{N,T}(sum(@view(unit_cell[:,i]) for i in 1:N)) + unit_cell = SMatrix{N,N,T}(unit_cell) + cell_size = scale_cutoff*cutoff/lcell + unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) nc = SVector{N,Int}( - ceil.(Int,max.(1,(unit_cell_max .+ 2*cutoff)/(cutoff/lcell))) + ceil.(Int,max.(1,(unit_cell_max .+ 2*(lcell*cell_size))/cell_size)) ) - ranges = ranges_of_replicas(cutoff,nc,unit_cell,unit_cell_max) + + ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell) return Box{N,T,N*N}( unit_cell, - unit_cell_max, lcell, nc, cutoff, cutoff^2, - ranges + ranges, + scale_cutoff, + cell_size ) end -Box(unit_cell::AbstractMatrix,cutoff;T::DataType=Float64,lcell::Int=1) = - Box(unit_cell,cutoff,T,lcell) +Box( + unit_cell::AbstractMatrix, + cutoff; + T::DataType=Float64, + lcell::Int=1, + scale_cutoff=1.0 +) = Box(unit_cell,cutoff,T,lcell,scale_cutoff) function Base.show(io::IO,::MIME"text/plain",box::Box) println(typeof(box)) println(" unit cell: ", box.unit_cell) - println(" unit cell maximum: ", box.unit_cell_max) println(" cutoff: ", box.cutoff) println(" number of cells on each dimension: ",box.nc, " (lcell: ",box.lcell,")") print(" Total number of cells: ", prod(box.nc)) @@ -119,7 +138,13 @@ Box{3, Float64} ``` """ -function Box(sides::AbstractVector, cutoff, T::DataType, lcell::Int=1) +function Box( + sides::AbstractVector, + cutoff, + T::DataType, + lcell::Int=1, + scale_cutoff=1.0 +) N = length(sides) cart_idxs = CartesianIndices((1:N,1:N)) # Build unit cell matrix from lengths @@ -133,10 +158,15 @@ function Box(sides::AbstractVector, cutoff, T::DataType, lcell::Int=1) end end ) - return Box(unit_cell,cutoff,T,lcell) + return Box(unit_cell,cutoff,T,lcell,scale_cutoff) end -Box(sides::AbstractVector,cutoff;T::DataType=Float64,lcell::Int=1) = - Box(sides,cutoff,T,lcell) +Box( + sides::AbstractVector, + cutoff; + T::DataType=Float64, + lcell::Int=1, + scale_cutoff=1.0 +) = Box(sides,cutoff,T,lcell,scale_cutoff) """ diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index 5ba969ca..2ec69bbc 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -79,3 +79,18 @@ function reduce(output::AbstractVector, output_threaded::AbstractVector{<:Abstra end return output end + +""" + +``` +cell_center(c::CartesianIndex{N},cell_size::T) where {N,T} +``` + +Computes the geometric center of a computin cell, to be used in the projection +of points. Returns a `SVector{N,T}` + +""" +cell_center(c::CartesianIndex{N},cell_size::T) where {N,T} = + SVector{N,T}(ntuple(i-> cell_size*c[i]/2, N)) + + diff --git a/src/TinySystems.jl b/src/TinySystems.jl new file mode 100644 index 00000000..84a8da4f --- /dev/null +++ b/src/TinySystems.jl @@ -0,0 +1,329 @@ +# +# Functions to deal with large and dense system, avoiding the maximum number +# of unnecessary loop iterations over non-interacting particles +# + +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box,cl:CellList{LargeDenseSystem,N,T}, + parallel=true +) where {N,T} +``` + +Function that will update a previously allocated `CellList` structure, given new updated particle +positions of large and dense systems. + +## Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = CellList(x,box); + +julia> box = Box([260,260,260],10); + +julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = UpdateCellList!(x,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box, + cl::CellList{LargeDenseSystem,N,T}; + parallel::Bool=true +) where {N,T} + @unpack cwp, fp, np, npcell = cl + + number_of_cells = prod(box.nc) + if number_of_cells > length(cwp) + number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations + resize!(cwp,number_of_cells) + resize!(fp,number_of_cells) + resize!(npcell,number_of_cells) + end + + cl.ncwp[1] = 0 + if parallel + @threads for i in eachindex(cwp) + cwp[i] = zero(Cell{N,T}) + fp[i] = zero(AtomWithIndex{N,T}) + npcell[i] = 0 + end + @threads for i in eachindex(np) + np[i] = zero(AtomWithIndex{N,T}) + end + else + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) + fill!(npcell,0) + end + + # + # The following part cannot be *easily* paralelized, because + # there is concurrency on the construction of the cell lists + # + + # + # Add virtual particles to edge cells + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = replicate_particle!(ip,p,box,cl) + end + # + # Add true particles, such that the first particle of each cell is + # always a true particle + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = add_particle_to_celllist!(ip,p,box,cl) + end + + return cl +end + +""" + +Set one index of a cell list + +""" +function add_particle_to_celllist!( + ip, + x::SVector{N,T}, + box, + cl::CellList{LargeDenseSystem,N,T}; + real_particle::Bool=true +) where {N,T} + @unpack cell_size = box + @unpack ncp, ncwp, cwp, fp, np, npcell = cl + ncp[1] += 1 + icell_cartesian = particle_cell(x,box) + icell = cell_linear_index(box.nc,icell_cartesian) + # Cells starting with real particles are annotated to be run over + if fp[icell].index == 0 + npcell[icell] = 1 + if real_particle + ncwp[1] += 1 + cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cell_size)) + end + else + npcell[icell] += 1 + end + if ncp[1] > length(np) + old_length = length(np) + resize!(np,ceil(Int,1.2*old_length)) + for i in old_length+1:length(np) + np[i] = zero(AtomWithIndex{N,T}) + end + end + np[ncp[1]] = fp[icell] + fp[icell] = AtomWithIndex(ncp[1],ip,x) + return cl +end + +# +# Serial version for self-pairwise computations +# +function map_pairwise_serial!( + f::F, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + show_progress::Bool=false +) where {F,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + for icell in 1:cl.ncwp[1] + output = inner_loop!(f,box,icell,cl,output) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for self-pairwise computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress::Bool=false +) where {F1,F2,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + @threads for it in 1:nthreads() + for icell in splitter(it,cl.ncwp[1]) + output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +function inner_loop!( + f,box,icell, + cl::CellList{LargeDenseSystem,N,T}, + output +) where {N,T} + @unpack cutoff_sq = box + cell = cl.cwp[icell] + + # loop over list of non-repeated particles of cell ic + pᵢ = cl.fp[cell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + pⱼ = cl.np[i] + j = pⱼ.index + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + pⱼ = cl.np[pⱼ.index] + j = pⱼ.index + end + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + end + + for jcell in neighbour_cells(box) + output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) + end + + return output +end + +# +# loops over the particles of a neighbour cell +# +function cell_output!( + f, + box, + icell, + cl::CellList{LargeDenseSystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack projected_particles = cl + @unpack nc, cutoff, cutoff_sq, cell_size = box + jc = cell_linear_index(nc,jc_cartesian) + + # Vector connecting cell centers + Δc = cell_center(jc_cartesian,cell_size) - icell.center + + # Copy coordinates of particles of icell jcell into continuous array, + # and project them into the vector connecting cell centers + pⱼ = cl.fp[jc] + npcell = cl.npcell[jc] + j = pⱼ.index + for jp in 1:npcell + j_orig = pⱼ.index_original + xpⱼ = pⱼ.coordinates + xproj = dot(xpⱼ - icell.center,Δc) + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) + pⱼ = cl.np[j] + j = pⱼ.index + end + pp = @view(projected_particles[1:npcell]) + + # Sort particles according to projection norm + sort!(pp, by=el->el.xproj,alg=InsertionSort) + + # Loop over particles of cell icell + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + xproj = dot(xpᵢ-icell.center,Δc) + j = 1 + while j <= npcell && xproj - pp[j].xproj <= cutoff + xpⱼ = pp[j].coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + j += 1 + end + pᵢ = cl.np[i] + i = pᵢ.index + end + + return output +end + +# +# Serial version for cross-interaction computations +# +function map_pairwise_serial!( + f::F, output, box::Box, + cl::CellListPair{LargeDenseSystem,N,T}; + show_progress=show_progress +) where {F,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + for i in eachindex(cl.small) + output = inner_loop!(f,output,i,box,cl) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for cross-interaction computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, + cl::CellListPair{LargeDenseSystem,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress=show_progress +) where {F1,F2,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + @threads for it in 1:nthreads() + for i in splitter(it,length(cl.small)) + output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +# +# Inner loop of cross-interaction computations +# +function inner_loop!( + f,output,i,box, + cl::CellListPair{LargeDenseSystem,N,T} +) where {N,T} + @unpack unit_cell, nc, cutoff_sq = box + xpᵢ = wrap_to_first(cl.small[i],unit_cell) + ic = particle_cell(xpᵢ,box) + for neighbour_cell in neighbour_cells_all(box) + jc = cell_linear_index(nc,neighbour_cell+ic) + pⱼ = cl.large.fp[jc] + j = pⱼ.index + # loop over particles of cell jc + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + end + pⱼ = cl.large.np[j] + j = pⱼ.index + end + end + return output +end diff --git a/src/examples.jl b/src/examples.jl index 99422b37..c28d35cf 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -377,7 +377,7 @@ function florpi(;N=100_000,cd=true,parallel=true) positions = reshape(reinterpret(SVector{3,Float64},positions),n) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) - box = Box(Lbox, r_max, lcell=1) + box = Box(Lbox, r_max, lcell=1, scale_cutoff=1.2) cl = CellList(positions,box,parallel=parallel) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) diff --git a/src/testing.jl b/src/testing.jl index 29363f71..61d3a25d 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -47,23 +47,22 @@ for computing purposes. ```julia julia> box = Box([ 100 50; 50 100 ],10); -julia> p = [ box.unit_cell_max .* rand(SVector{2,Float64}) for i in 1:1000 ]; +julia> x = [ box.unit_cell_max .* rand(SVector{2,Float64}) for i in 1:1000 ]; -julia> cl = CellList(p,box); +julia> cl = CellList(x,box); -julia> x, y = CellListMap.view_celllist_particles(cl); +julia> p = CellListMap.view_celllist_particles(cl); julia> using Plots -julia> scatter(x,y,label=nothing,xlims=(-10,180),ylims=(-10,180)) +julia> scatter(Tuple.(p),label=nothing,xlims=(-10,180),ylims=(-10,180)) ``` """ -function view_celllist_particles(cl::CellList{N,T},box::Box) where {N,T} - @unpack nc = box - @unpack cwp, ncp, fp, np = cl - x = Vector{SVector{N,T}}(undef,ncp) +function view_celllist_particles(cl::CellList{SystemType,N,T}) where {SystemType,N,T} + @unpack ncp, np = cl + x = Vector{SVector{N,T}}(undef,ncp[1]) ip = 0 for p in cl.fp p.index == 0 && continue @@ -75,6 +74,6 @@ function view_celllist_particles(cl::CellList{N,T},box::Box) where {N,T} p = np[p.index] end end - return [SVector{N,T}(ntuple(j -> x[i][j],N)) for i in 1:ncp] + return [SVector{N,T}(ntuple(j -> x[i][j],N)) for i in 1:ncp[1]] end From d8f16e8a5e54b7dc289a28a1e3e954df9072a5b9 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 14:29:13 -0300 Subject: [PATCH 14/62] fixed view particles --- src/testing.jl | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/src/testing.jl b/src/testing.jl index 61d3a25d..932f4916 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -65,10 +65,7 @@ function view_celllist_particles(cl::CellList{SystemType,N,T}) where {SystemType x = Vector{SVector{N,T}}(undef,ncp[1]) ip = 0 for p in cl.fp - p.index == 0 && continue - ip += 1 - x[ip] = p.coordinates - while np[p.index].index > 0 + while p.index > 0 ip += 1 x[ip] = p.coordinates p = np[p.index] From 895272599fa6a1def9b9ed1884f29b202a17011b Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 16:41:06 -0300 Subject: [PATCH 15/62] up --- src/CellOperations.jl | 9 +++++---- src/LargeDenseSystems.jl | 31 ++++++++++++++++++------------- src/StructTypes.jl | 22 ++++++++++++++++------ src/SystemCommons.jl | 6 +++--- src/TinySystems.jl | 5 ++--- src/examples.jl | 15 +++++++-------- 6 files changed, 51 insertions(+), 37 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 366de30e..6eda4574 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -2,10 +2,11 @@ # Function that checks if the particule is outside the computation bounding box # function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} - @unpack cell_size, nc, lcell = box + @unpack cutoff, unit_cell = box + unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) for i in 1:N - (x[i] < -cell_size*lcell) && return true - (x[i] >= (nc[i]-lcell)*cell_size) && return true + (x[i] < -cutoff) && return true + (x[i] >= unit_cell_max[i]+cutoff) && return true end return false end @@ -267,7 +268,7 @@ and the cell_size. """ @inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = - CartesianIndex(ntuple(i -> floor(Int,(x[i] .+ box.cell_size*box.lcell)/box.cell_size + 1), N)) + CartesianIndex(ntuple(i -> ceil(Int,x[i]/box.cell_size) + box.lcell, N)) """ diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index 5a02d702..f11cbf57 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -40,11 +40,12 @@ function UpdateCellList!( cl::CellList{LargeDenseSystem,N,T}; parallel::Bool=true ) where {N,T} - @unpack cwp, fp, np, npcell = cl + @unpack contains_real, cwp, fp, np, npcell = cl number_of_cells = prod(box.nc) if number_of_cells > length(cwp) number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations + resize!(contains_real,number_of_cells) resize!(cwp,number_of_cells) resize!(fp,number_of_cells) resize!(npcell,number_of_cells) @@ -53,6 +54,7 @@ function UpdateCellList!( cl.ncwp[1] = 0 if parallel @threads for i in eachindex(cwp) + contains_real[i] = false cwp[i] = zero(Cell{N,T}) fp[i] = zero(AtomWithIndex{N,T}) npcell[i] = 0 @@ -61,6 +63,7 @@ function UpdateCellList!( np[i] = zero(AtomWithIndex{N,T}) end else + fill!(contains_real,false) fill!(cwp,zero(Cell{N,T})) fill!(fp,zero(AtomWithIndex{N,T})) fill!(np,zero(AtomWithIndex{N,T})) @@ -103,22 +106,24 @@ function add_particle_to_celllist!( cl::CellList{LargeDenseSystem,N,T}; real_particle::Bool=true ) where {N,T} - @unpack cell_size = box - @unpack ncp, ncwp, cwp, fp, np, npcell = cl + @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) icell = cell_linear_index(box.nc,icell_cartesian) + # # Cells starting with real particles are annotated to be run over + # + if real_particle && (!contains_real[icell]) + contains_real[icell] = true + ncwp[1] += 1 + cwp[ncwp[1]] = Cell{N,T}( + icell, + icell_cartesian, + cell_center(icell_cartesian,box) + ) + end if fp[icell].index == 0 npcell[icell] = 1 - if real_particle - ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}( - icell, - icell_cartesian, - cell_center(icell_cartesian,cell_size) - ) - end else npcell[icell] += 1 end @@ -218,11 +223,11 @@ function cell_output!( jc_cartesian ) where {N,T} @unpack projected_particles = cl - @unpack nc, cell_size, cutoff, cutoff_sq = box + @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) # Vector connecting cell centers - Δc = cell_center(jc_cartesian,cell_size) - icell.center + Δc = cell_center(jc_cartesian,box) - icell.center # Copy coordinates of particles of icell jcell into continuous array, # and project them into the vector connecting cell centers diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 5e4f0d7d..cc3cd5b2 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -87,9 +87,7 @@ function Box( unit_cell = SMatrix{N,N,T}(unit_cell) cell_size = scale_cutoff*cutoff/lcell unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) - nc = SVector{N,Int}( - ceil.(Int,max.(1,(unit_cell_max .+ 2*(lcell*cell_size))/cell_size)) - ) + nc = SVector{N,Int}(ceil.(Int,unit_cell_max/cell_size) .+ 2) ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell) return Box{N,T,N*N}( @@ -223,11 +221,13 @@ Structure that contains the cell lists information. """ Base.@kwdef struct CellList{SystemType,N,T} - " *mutable* number of cells with particles " + " *mutable* number of cells with real particles. " ncwp::Vector{Int} " *mutable* number of particles in the computing box " ncp::Vector{Int} - " Indices of the unique cells with Particles " + " Auxiliary array to annotate if the cell contains real particles. " + contains_real::Vector{Bool} + " Indices of the unique cells with real particles. " cwp::Vector{Cell{N,T}} " First particle of cell " fp::Vector{AtomWithIndex{N,T}} @@ -288,11 +288,21 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) ncwp = [0] ncp = [0] cwp = Vector{Cell{N,T}}(undef,number_of_cells) + contains_real = Vector{Bool}(undef,number_of_cells) fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) npcell = Vector{Int}(undef,number_of_cells) projected_particles = Vector{ProjectedParticle{N,T}}(undef,number_of_particles) - cl = CellList{LargeDenseSystem,N,T}(ncwp,ncp,cwp,fp,np,npcell,projected_particles) + cl = CellList{LargeDenseSystem,N,T}( + ncwp, + ncp, + contains_real, + cwp, + fp, + np, + npcell, + projected_particles + ) return UpdateCellList!(x,box,cl,parallel=parallel) end diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index 2ec69bbc..7d2c1a37 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -83,14 +83,14 @@ end """ ``` -cell_center(c::CartesianIndex{N},cell_size::T) where {N,T} +cell_center(c::CartesianIndex{N},box::Box{N,T,M}) where {N,T,M} ``` Computes the geometric center of a computin cell, to be used in the projection of points. Returns a `SVector{N,T}` """ -cell_center(c::CartesianIndex{N},cell_size::T) where {N,T} = - SVector{N,T}(ntuple(i-> cell_size*c[i]/2, N)) +@inline cell_center(c::CartesianIndex{N},box::Box{N,T,M}) where {N,T,M} = + SVector{N,T}(ntuple(i -> box.cell_size*(c[i] - 0.5 - box.lcell), N)) diff --git a/src/TinySystems.jl b/src/TinySystems.jl index 84a8da4f..2f270cb0 100644 --- a/src/TinySystems.jl +++ b/src/TinySystems.jl @@ -103,7 +103,6 @@ function add_particle_to_celllist!( cl::CellList{LargeDenseSystem,N,T}; real_particle::Bool=true ) where {N,T} - @unpack cell_size = box @unpack ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) @@ -113,7 +112,7 @@ function add_particle_to_celllist!( npcell[icell] = 1 if real_particle ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,cell_size)) + cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,box)) end else npcell[icell] += 1 @@ -218,7 +217,7 @@ function cell_output!( jc = cell_linear_index(nc,jc_cartesian) # Vector connecting cell centers - Δc = cell_center(jc_cartesian,cell_size) - icell.center + Δc = cell_center(jc_cartesian,box) - icell.center # Copy coordinates of particles of icell jcell into continuous array, # and project them into the vector connecting cell centers diff --git a/src/examples.jl b/src/examples.jl index c28d35cf..a3702ada 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -8,7 +8,7 @@ function test1(;N=100_000,parallel=true,x=nothing) # Number of particles, sides and cutoff sides = @SVector [250,250,250] cutoff = 10 - box = Box(sides,cutoff) + box = Box(sides,cutoff,scale_cutoff=1) # Particle positions Random.seed!(321) @@ -27,8 +27,9 @@ function test1(;N=100_000,parallel=true,x=nothing) 0.,box,cl, parallel=parallel ) - return avg_dx + correct_result = 100.5799271448272 + return avg_dx ≈ correct_result, avg_dx end # @@ -377,16 +378,14 @@ function florpi(;N=100_000,cd=true,parallel=true) positions = reshape(reinterpret(SVector{3,Float64},positions),n) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) - box = Box(Lbox, r_max, lcell=1, scale_cutoff=1.2) + box = Box(Lbox, r_max) cl = CellList(positions,box,parallel=parallel) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) # Needs this to stabilize the type of velocities and hist, probably - function barrier(f,velocities,rbins,Lbox,hist,positions,box,cl,reduce_hist,parallel) + function barrier(f!,velocities,rbins,Lbox,hist,box,cl,reduce_hist,parallel) hist = map_pairwise!( - (x,y,i,j,d2,hist) -> compute_pairwise_mean_cell_lists!( - x,y,i,j,d2,hist,velocities,rbins,Lbox - ), + (x,y,i,j,d2,hist) -> f!(x,y,i,j,d2,hist,velocities,rbins,Lbox), hist, box, cl, reduce=reduce_hist, parallel=parallel @@ -395,7 +394,7 @@ function florpi(;N=100_000,cd=true,parallel=true) end hist = barrier(compute_pairwise_mean_cell_lists!, - velocities,rbins,Lbox,hist,positions,box,cl,reduce_hist,parallel) + velocities,rbins,Lbox,hist,box,cl,reduce_hist,parallel) n_pairs = hist[1] mean_v_r = hist[2] From 2120546dd6336abf27d5291b26ef35074b14a306 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 16:42:17 -0300 Subject: [PATCH 16/62] up --- src/SystemCommons.jl | 2 +- src/examples.jl | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index 7d2c1a37..e5450ec8 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -66,7 +66,7 @@ end # Chunck splitter, we jump over cells such that possible # heterogeneities have greater changes of getting split into different chuncks -splitter(it,n) = it:nthreads():n +@inline splitter(it,n) = it:nthreads():n # # Functions to reduce the output of common options (vectors of numbers diff --git a/src/examples.jl b/src/examples.jl index a3702ada..aa2a4a4b 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -8,7 +8,7 @@ function test1(;N=100_000,parallel=true,x=nothing) # Number of particles, sides and cutoff sides = @SVector [250,250,250] cutoff = 10 - box = Box(sides,cutoff,scale_cutoff=1) + box = Box(sides,cutoff,scale_cutoff=2) # Particle positions Random.seed!(321) From 8762239eb6753d1ffcb460dea3c79459da67165d Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 21:42:58 -0300 Subject: [PATCH 17/62] up --- src/CellOperations.jl | 10 +++++----- src/StructTypes.jl | 2 +- src/TinySystems.jl | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 6eda4574..04fb9d49 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -77,8 +77,8 @@ function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) w V( cmax[1], cmax[2], cmax[3] ) ) r_min, r_max = _ranges_of_replicas( - nc, - SVector{3,Int}(-lcell,-lcell,-lcell), + SVector{3,Int}(10^6,10^6,10^6), #min + SVector{3,Int}(-1,-1,-1), #max unit_cell, cell_vertices ) @@ -101,8 +101,8 @@ function ranges_of_replicas(lcell,cell_size,nc,unit_cell::SMatrix{2,2,T,4}) wher V( cmax[1], cmax[2] ), ) r_min, r_max = _ranges_of_replicas( - nc, - SVector{2,Int}(-lcell,-lcell), + SVector{2,Int}(10^6,10^6), #min + SVector{2,Int}(-1,-1), #max unit_cell, cell_vertices ) @@ -268,7 +268,7 @@ and the cell_size. """ @inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = - CartesianIndex(ntuple(i -> ceil(Int,x[i]/box.cell_size) + box.lcell, N)) + CartesianIndex(ntuple(i -> floor(Int,x[i]/box.cell_size) + box.lcell + 1, N)) """ diff --git a/src/StructTypes.jl b/src/StructTypes.jl index cc3cd5b2..15a0904a 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -284,7 +284,7 @@ CellList{3, Float64} function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) where {N,T} number_of_cells = ceil(Int,prod(box.nc)) # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images - number_of_particles = length(x) + number_of_particles = ceil(Int,1.2*length(x)) ncwp = [0] ncp = [0] cwp = Vector{Cell{N,T}}(undef,number_of_cells) diff --git a/src/TinySystems.jl b/src/TinySystems.jl index 2f270cb0..fd8d96a4 100644 --- a/src/TinySystems.jl +++ b/src/TinySystems.jl @@ -213,7 +213,7 @@ function cell_output!( jc_cartesian ) where {N,T} @unpack projected_particles = cl - @unpack nc, cutoff, cutoff_sq, cell_size = box + @unpack nc, cutoff, cutoff_sq = box jc = cell_linear_index(nc,jc_cartesian) # Vector connecting cell centers From b145f7e349b9b9330619092583ec1f7d31438b33 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 22:07:35 -0300 Subject: [PATCH 18/62] fixed 2D call order --- src/CellOperations.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 04fb9d49..c2000ad3 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -90,7 +90,7 @@ function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) w return ranges end -function ranges_of_replicas(lcell,cell_size,nc,unit_cell::SMatrix{2,2,T,4}) where T +function ranges_of_replicas(cell_size, lcell, nc,unit_cell::SMatrix{2,2,T,4}) where T V = SVector{2,T} cmin = ntuple(i->-lcell*cell_size,2) cmax = ntuple(i->(nc[i]-lcell)*cell_size,2) From 53c98254202817cdeed5438931bbce20bc32b50f Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 22:25:07 -0300 Subject: [PATCH 19/62] fixed generality of zero function --- src/StructTypes.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 15a0904a..2018a070 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -197,7 +197,7 @@ struct Cell{N,T} center::SVector{N,T} end Base.zero(::Type{Cell{N,T}}) where {N,T} = - Cell{N,T}(0,CartesianIndex{N}(0,0,0),zeros(SVector{N,T})) + Cell{N,T}(0,CartesianIndex{N}(ntuple(i->0,N)),zeros(SVector{N,T})) """ From a33461b685f0a2a8cc6387dd99646a9dae86539d Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 27 Jul 2021 22:53:33 -0300 Subject: [PATCH 20/62] identation fix --- src/CellOperations.jl | 4 +++- src/StructTypes.jl | 6 +++++- src/examples.jl | 2 +- 3 files changed, 9 insertions(+), 3 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index c2000ad3..650c08b0 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -2,11 +2,13 @@ # Function that checks if the particule is outside the computation bounding box # function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} - @unpack cutoff, unit_cell = box + @unpack cutoff, unit_cell, cell_size, lcell, nc = box unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) for i in 1:N (x[i] < -cutoff) && return true (x[i] >= unit_cell_max[i]+cutoff) && return true +# (x[i] < -lcell*cell_size) && return true +# (x[i] >= (nc[i]-lcell)*cell_size) && return true end return false end diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 2018a070..db386f8c 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -88,11 +88,15 @@ function Box( cell_size = scale_cutoff*cutoff/lcell unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) nc = SVector{N,Int}(ceil.(Int,unit_cell_max/cell_size) .+ 2) + @show unit_cell_max/cell_size + @show ceil.(Int,unit_cell_max/cell_size) + @show nc ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell) return Box{N,T,N*N}( unit_cell, - lcell, nc, + lcell, + nc, cutoff, cutoff^2, ranges, diff --git a/src/examples.jl b/src/examples.jl index aa2a4a4b..a3702ada 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -8,7 +8,7 @@ function test1(;N=100_000,parallel=true,x=nothing) # Number of particles, sides and cutoff sides = @SVector [250,250,250] cutoff = 10 - box = Box(sides,cutoff,scale_cutoff=2) + box = Box(sides,cutoff,scale_cutoff=1) # Particle positions Random.seed!(321) From 94bd4f3d62fd9085e5dc4fd3fb15f034e0c9e61e Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Wed, 28 Jul 2021 15:04:00 -0300 Subject: [PATCH 21/62] huge and large working: good version to progreed --- src/CellListMap.jl | 2 +- src/CellOperations.jl | 2 - src/LargeDenseSystems.jl | 178 +++++++++++++++++++-------------------- src/StructTypes.jl | 24 +++--- src/SystemCommons.jl | 74 +++++++++++++++- 5 files changed, 175 insertions(+), 105 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 7022a6e0..df3671ba 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,5 +1,6 @@ module CellListMap +using Base: project_deps_get using LinearAlgebra: dot, norm, norm_sqr using Base.Threads using Parameters @@ -7,7 +8,6 @@ using StaticArrays using DocStringExtensions using ProgressMeter using Setfield -using LoopVectorization export Box export CellList, UpdateCellList! diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 650c08b0..058ccc26 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -7,8 +7,6 @@ function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} for i in 1:N (x[i] < -cutoff) && return true (x[i] >= unit_cell_max[i]+cutoff) && return true -# (x[i] < -lcell*cell_size) && return true -# (x[i] >= (nc[i]-lcell)*cell_size) && return true end return false end diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index f11cbf57..3a022ce4 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -3,6 +3,8 @@ # of unnecessary loop iterations over non-interacting particles # +const UnionLargeDense = Union{LargeDenseSystem,HugeDenseSystem} + """ ``` @@ -37,14 +39,14 @@ julia> cl = UpdateCellList!(x,box,cl); # update lists function UpdateCellList!( x::AbstractVector{SVector{N,T}}, box::Box, - cl::CellList{LargeDenseSystem,N,T}; + cl::CellList{SystemType,N,T}; parallel::Bool=true -) where {N,T} - @unpack contains_real, cwp, fp, np, npcell = cl +) where {SystemType<:UnionLargeDense,N,T} + @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl number_of_cells = prod(box.nc) if number_of_cells > length(cwp) - number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations + number_of_cells = ceil(Int,1.2*number_of_cells) # some margin in case of box size variations resize!(contains_real,number_of_cells) resize!(cwp,number_of_cells) resize!(fp,number_of_cells) @@ -91,6 +93,13 @@ function UpdateCellList!( cl = add_particle_to_celllist!(ip,p,box,cl) end + maximum_npcell = maximum(npcell) + if maximum_npcell > length(projected_particles[1]) + for i in 1:nthreads() + resize!(projected_particles[i],ceil(Int,1.2*maximum_npcell)) + end + end + return cl end @@ -103,9 +112,9 @@ function add_particle_to_celllist!( ip, x::SVector{N,T}, box, - cl::CellList{LargeDenseSystem,N,T}; + cl::CellList{SystemType,N,T}; real_particle::Bool=true -) where {N,T} +) where {SystemType<:UnionLargeDense,N,T} @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) @@ -143,9 +152,9 @@ end # Serial version for self-pairwise computations # function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + f::F, output, box::Box, cl::CellList{SystemType,N,T}; show_progress::Bool=false -) where {F,N,T} +) where {F,SystemType<:UnionLargeDense,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] output = inner_loop!(f,box,icell,cl,output) @@ -158,11 +167,11 @@ end # Parallel version for self-pairwise computations # function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + f::F1, output, box::Box, cl::CellList{SystemType,N,T}; output_threaded=output_threaded, reduce::F2=reduce, show_progress::Bool=false -) where {F1,F2,N,T} +) where {F1,F2,SystemType<:UnionLargeDense,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() for icell in splitter(it,cl.ncwp[1]) @@ -176,9 +185,9 @@ end function inner_loop!( f,box,icell, - cl::CellList{LargeDenseSystem,N,T}, + cl::CellList{SystemType,N,T}, output -) where {N,T} +) where {SystemType<:UnionLargeDense,N,T} @unpack cutoff_sq = box cell = cl.cwp[icell] @@ -195,7 +204,7 @@ function inner_loop!( if d2 <= cutoff_sq i_orig = pᵢ.index_original j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end pⱼ = cl.np[pⱼ.index] j = pⱼ.index @@ -211,27 +220,12 @@ function inner_loop!( return output end -# -# loops over the particles of a neighbour cell -# -function cell_output!( - f, - box, - icell, - cl::CellList{LargeDenseSystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack projected_particles = cl - @unpack nc, cutoff, cutoff_sq = box +function project_particles(jc_cartesian,cl,Δc,icell,box) + @unpack nc = box + @unpack fp = cl + projected_particles = cl.projected_particles[threadid()] jc = cell_linear_index(nc,jc_cartesian) - - # Vector connecting cell centers - Δc = cell_center(jc_cartesian,box) - icell.center - - # Copy coordinates of particles of icell jcell into continuous array, - # and project them into the vector connecting cell centers - pⱼ = cl.fp[jc] + pⱼ = fp[jc] npcell = cl.npcell[jc] j = pⱼ.index for jp in 1:npcell @@ -243,6 +237,29 @@ function cell_output!( j = pⱼ.index end pp = @view(projected_particles[1:npcell]) + return pp +end + +# +# loops over the particles of a neighbour cell, for HugeDenseSystem +# +# all efforts are made to not run anything on unnecessary pairs +# of particles, this includes sorting the projections +# +function cell_output!( + f, + box, + icell, + cl::CellList{HugeDenseSystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack cutoff, cutoff_sq = box + + # Project particles into vector connection cell centers + Δc = cell_center(jc_cartesian,box) - icell.center + Δc = Δc/norm(Δc) + pp = project_particles(jc_cartesian,cl,Δc,icell,box) # Sort particles according to projection norm sort!(pp, by=el->el.xproj,alg=InsertionSort) @@ -253,8 +270,8 @@ function cell_output!( while i > 0 xpᵢ = pᵢ.coordinates xproj = dot(xpᵢ-icell.center,Δc) - j = 1 - while j <= npcell && xproj - pp[j].xproj <= cutoff + for j in eachindex(pp) + xproj - pp[j].xproj > cutoff && break xpⱼ = pp[j].coordinates d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq @@ -262,7 +279,6 @@ function cell_output!( j_orig = pp[j].index_original output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - j += 1 end pᵢ = cl.np[i] i = pᵢ.index @@ -272,67 +288,47 @@ function cell_output!( end # -# Serial version for cross-interaction computations +# loops over the particles of a neighbour cell, for LargeDenseSystem +# not large enough such that sorting the projections is useful # -function map_pairwise_serial!( - f::F, output, box::Box, - cl::CellListPair{LargeDenseSystem,N,T}; - show_progress=show_progress -) where {F,N,T} - show_progress && (p = Progress(length(cl.small),dt=1)) - for i in eachindex(cl.small) - output = inner_loop!(f,output,i,box,cl) - show_progress && next!(p) - end - return output -end +function cell_output!( + f, + box, + icell, + cl::CellList{LargeDenseSystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack cutoff, cutoff_sq = box -# -# Parallel version for cross-interaction computations -# -function map_pairwise_parallel!( - f::F1, output, box::Box, - cl::CellListPair{LargeDenseSystem,N,T}; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress=show_progress -) where {F1,F2,N,T} - show_progress && (p = Progress(length(cl.small),dt=1)) - @threads for it in 1:nthreads() - for i in splitter(it,length(cl.small)) - output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end + # Vector connecting cell centers + Δc = cell_center(jc_cartesian,box) - icell.center + Δc = Δc/norm(Δc) + pp = project_particles(jc_cartesian,cl,Δc,icell,box) -# -# Inner loop of cross-interaction computations -# -function inner_loop!( - f,output,i,box, - cl::CellListPair{LargeDenseSystem,N,T} -) where {N,T} - @unpack unit_cell, nc, cutoff_sq = box - xpᵢ = wrap_to_first(cl.small[i],unit_cell) - ic = particle_cell(xpᵢ,box) - for neighbour_cell in neighbour_cells_all(box) - jc = cell_linear_index(nc,neighbour_cell+ic) - pⱼ = cl.large.fp[jc] - j = pⱼ.index - # loop over particles of cell jc - while j > 0 - xpⱼ = pⱼ.coordinates + # Loop over particles of cell icell + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + xproj = dot(xpᵢ-icell.center,Δc) + + # Partition pp array according to the current projections + n = partition!(pp, el -> el.xproj - xproj <= cutoff) + + # Compute the interactions + for j in 1:n + xpⱼ = pp[j].coordinates d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - pⱼ = cl.large.np[j] - j = pⱼ.index - end + end + pᵢ = cl.np[i] + i = pᵢ.index end + return output end diff --git a/src/StructTypes.jl b/src/StructTypes.jl index db386f8c..4aca003f 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -7,6 +7,7 @@ struct MediumSparseSystem end struct MediumDenseSystem end struct LargeSparseSystem end struct LargeDenseSystem end +struct HugeDenseSystem end """ @@ -87,10 +88,10 @@ function Box( unit_cell = SMatrix{N,N,T}(unit_cell) cell_size = scale_cutoff*cutoff/lcell unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) + +### lcell*cell_size must be == unit_cell_max + nc = SVector{N,Int}(ceil.(Int,unit_cell_max/cell_size) .+ 2) - @show unit_cell_max/cell_size - @show ceil.(Int,unit_cell_max/cell_size) - @show nc ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell) return Box{N,T,N*N}( @@ -191,8 +192,9 @@ Base.zero(::Type{AtomWithIndex{N,T}}) where {N,T} = $(TYPEDEF) -This structure contains the cell linear index and the information about if this cell -is in the border of the box (such that its neighbouring cells need to be wrapped) +This structure contains the cell linear index and the information +about if this cell is in the border of the box (such that its +neighbouring cells need to be wrapped) """ struct Cell{N,T} @@ -233,14 +235,14 @@ Base.@kwdef struct CellList{SystemType,N,T} contains_real::Vector{Bool} " Indices of the unique cells with real particles. " cwp::Vector{Cell{N,T}} - " First particle of cell " + " First particle of cell. " fp::Vector{AtomWithIndex{N,T}} " Next particle of cell " np::Vector{AtomWithIndex{N,T}} - " Number of particles in of cell " + " Number of particles of cell. " npcell::Vector{Int} - " Auxiliar vector to store projected particles. " - projected_particles::Vector{ProjectedParticle{N,T}} + " Auxiliar array to store projected particles. " + projected_particles::Vector{Vector{ProjectedParticle{N,T}}} end function Base.show(io::IO,::MIME"text/plain",cl::CellList) println(typeof(cl)) @@ -296,7 +298,9 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) npcell = Vector{Int}(undef,number_of_cells) - projected_particles = Vector{ProjectedParticle{N,T}}(undef,number_of_particles) + projected_particles = [ + Vector{ProjectedParticle{N,T}}(undef,0) for i in 1:nthreads() + ] cl = CellList{LargeDenseSystem,N,T}( ncwp, ncp, diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index e5450ec8..426334b1 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -51,7 +51,7 @@ elements with values satisfying `by(el)`. Returns the number of elements that satisfy the condition. """ -function partition!(x::AbstractVector,by) where T +function partition!(x::AbstractVector,by) iswap = 1 @inbounds for i in eachindex(x) if by(x[i]) @@ -93,4 +93,76 @@ of points. Returns a `SVector{N,T}` @inline cell_center(c::CartesianIndex{N},box::Box{N,T,M}) where {N,T,M} = SVector{N,T}(ntuple(i -> box.cell_size*(c[i] - 0.5 - box.lcell), N)) +# +# Currently the methods for cross-interaction computations are the +# same for all types of systems +# + +# +# Serial version for cross-interaction computations +# +function map_pairwise_serial!( + f::F, output, box::Box, + cl::CellListPair{SystemType,N,T}; + show_progress=show_progress +) where {F,SystemType,N,T} + show_progress && (p = Progress(length(cl.small),dt=0)) + for i in eachindex(cl.small) + output = inner_loop!(f,output,i,box,cl) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for cross-interaction computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, + cl::CellListPair{SystemType,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress=show_progress +) where {F1,F2,SystemType,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + @threads for it in 1:nthreads() + for i in splitter(it,length(cl.small)) + output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +# +# Inner loop of cross-interaction computations +# +function inner_loop!( + f,output,i,box, + cl::CellListPair{SystemType,N,T} +) where {SystemType,N,T} + @unpack unit_cell, nc, cutoff_sq = box + xpᵢ = wrap_to_first(cl.small[i],unit_cell) + ic = particle_cell(xpᵢ,box) + for neighbour_cell in neighbour_cells_all(box) + jc = cell_linear_index(nc,neighbour_cell+ic) + pⱼ = cl.large.fp[jc] + j = pⱼ.index + # loop over particles of cell jc + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + end + pⱼ = cl.large.np[j] + j = pⱼ.index + end + end + return output +end + + From 13e48293a1bcd3b1331e679f71b2f087e94c85f3 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Wed, 28 Jul 2021 22:02:29 -0300 Subject: [PATCH 22/62] added mediumdensesystem function --- src/LargeDenseSystems.jl | 39 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 39 insertions(+) diff --git a/src/LargeDenseSystems.jl b/src/LargeDenseSystems.jl index 3a022ce4..dd5a4d37 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LargeDenseSystems.jl @@ -332,3 +332,42 @@ function cell_output!( return output end + +# +# loops over the particles of a neighbour cell +# +function cell_output!( + f, + box, + icell, + cl::CellList{MediumDenseSystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack nc, cutoff_sq = box + jc = cell_linear_index(nc,jc_cartesian) + + # loop over list of non-repeated particles of cell ic + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + pⱼ = cl.fp[jc] + j = pⱼ.index + i_orig = pᵢ.index_original + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ-xpⱼ) + j_orig = pⱼ.index_original + if d2 <= cutoff_sq + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + pⱼ = cl.np[pⱼ.index] + j = pⱼ.index + end + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + end + + return output +end From 937b07005c4074ff512a48dd534c1e0ae49ad854 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 29 Jul 2021 17:32:01 -0300 Subject: [PATCH 23/62] high density systems working --- src/CellListMap.jl | 9 +- src/HighDensitySystems.jl | 347 ++++++++++++++++++ ...geDenseSystems.jl => LowDensitySystems.jl} | 8 +- src/StructTypes.jl | 47 ++- src/TinySystems.jl | 320 ++++------------ 5 files changed, 461 insertions(+), 270 deletions(-) create mode 100644 src/HighDensitySystems.jl rename src/{LargeDenseSystems.jl => LowDensitySystems.jl} (97%) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index df3671ba..582a3df7 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -13,9 +13,16 @@ export Box export CellList, UpdateCellList! export map_pairwise! +export TinySystem +export LowDensitySystem +export HighDensitySystem +export LargeHighDensitySystem + + include("./StructTypes.jl") include("./CellOperations.jl") -include("./LargeDenseSystems.jl") +include("./TinySystems.jl") +include("./HighDensitySystems.jl") include("./SystemCommons.jl") """ diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl new file mode 100644 index 00000000..ab8c491a --- /dev/null +++ b/src/HighDensitySystems.jl @@ -0,0 +1,347 @@ +# +# Functions to deal with large and dense system, avoiding the maximum number +# of unnecessary loop iterations over non-interacting particles +# + +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box,cl:CellList{SystemType,N,T}, + parallel=true +) where {SystemType<:UnionLargeDense,N,T} +``` + +Function that will update a previously allocated `CellList` structure, given new updated particle +positions of large and dense systems. + +## Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = CellList(x,box); + +julia> box = Box([260,260,260],10); + +julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = UpdateCellList!(x,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box, + cl::CellList{SystemType,N,T}; + parallel::Bool=true +) where {SystemType<:UnionLargeDense,N,T} + @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl + + number_of_cells = prod(box.nc) + if number_of_cells > length(cwp) + number_of_cells = ceil(Int,1.2*number_of_cells) # some margin in case of box size variations + resize!(contains_real,number_of_cells) + resize!(cwp,number_of_cells) + resize!(fp,number_of_cells) + resize!(npcell,number_of_cells) + end + + cl.ncwp[1] = 0 + if parallel + @threads for i in eachindex(cwp) + contains_real[i] = false + cwp[i] = zero(Cell{N,T}) + fp[i] = zero(AtomWithIndex{N,T}) + npcell[i] = 0 + end + @threads for i in eachindex(np) + np[i] = zero(AtomWithIndex{N,T}) + end + else + fill!(contains_real,false) + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) + fill!(npcell,0) + end + + # + # The following part cannot be *easily* paralelized, because + # there is concurrency on the construction of the cell lists + # + + # + # Add virtual particles to edge cells + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = replicate_particle!(ip,p,box,cl) + end + # + # Add true particles, such that the first particle of each cell is + # always a true particle + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box.unit_cell) + cl = add_particle_to_celllist!(ip,p,box,cl) + end + + maximum_npcell = maximum(npcell) + if maximum_npcell > length(projected_particles[1]) + for i in 1:nthreads() + resize!(projected_particles[i],ceil(Int,1.2*maximum_npcell)) + end + end + + return cl +end + +""" + +Set one index of a cell list + +""" +function add_particle_to_celllist!( + ip, + x::SVector{N,T}, + box, + cl::CellList{SystemType,N,T}; + real_particle::Bool=true +) where {SystemType<:UnionLargeDense,N,T} + @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl + ncp[1] += 1 + icell_cartesian = particle_cell(x,box) + icell = cell_linear_index(box.nc,icell_cartesian) + # + # Cells starting with real particles are annotated to be run over + # + if real_particle && (!contains_real[icell]) + contains_real[icell] = true + ncwp[1] += 1 + cwp[ncwp[1]] = Cell{N,T}( + icell, + icell_cartesian, + cell_center(icell_cartesian,box) + ) + end + if fp[icell].index == 0 + npcell[icell] = 1 + else + npcell[icell] += 1 + end + if ncp[1] > length(np) + old_length = length(np) + resize!(np,ceil(Int,1.2*old_length)) + for i in old_length+1:length(np) + np[i] = zero(AtomWithIndex{N,T}) + end + end + np[ncp[1]] = fp[icell] + fp[icell] = AtomWithIndex(ncp[1],ip,x) + return cl +end + +# +# Serial version for self-pairwise computations +# +function map_pairwise_serial!( + f::F, output, box::Box, cl::CellList{SystemType,N,T}; + show_progress::Bool=false +) where {F,SystemType<:UnionLargeDense,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + for icell in 1:cl.ncwp[1] + output = inner_loop!(f,box,icell,cl,output) + show_progress && next!(p) + end + return output +end + +# +# Parallel version for self-pairwise computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, cl::CellList{SystemType,N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress::Bool=false +) where {F1,F2,SystemType<:UnionLargeDense,N,T} + show_progress && (p = Progress(cl.ncwp[1],dt=1)) + @threads for it in 1:nthreads() + for icell in splitter(it,cl.ncwp[1]) + output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +function inner_loop!( + f,box,icell, + cl::CellList{SystemType,N,T}, + output +) where {SystemType<:UnionLargeDense,N,T} + @unpack cutoff_sq = box + cell = cl.cwp[icell] + + # loop over list of non-repeated particles of cell ic + pᵢ = cl.fp[cell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + pⱼ = cl.np[i] + j = pⱼ.index + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + pⱼ = cl.np[pⱼ.index] + j = pⱼ.index + end + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + end + + for jcell in neighbour_cells(box) + output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) + end + + return output +end + +""" + +``` +project_particles(jc_cartesian,cl,Δc,icell,box) +``` + +Projects all particles of the cell of cartesian coordinates +`jc_cartesian` into the unnitary vector `Δc` with direction +connecting `icell.center` and the center of cell `jc_cartesian`. +Returns a view of the array of projected particles, with length +equal to the number of particles of cell `jc_cartesian`. + +""" +function project_particles(jc_cartesian,cl,Δc,icell,box) + @unpack nc = box + @unpack fp = cl + projected_particles = cl.projected_particles[threadid()] + jc = cell_linear_index(nc,jc_cartesian) + pⱼ = fp[jc] + npcell = cl.npcell[jc] + j = pⱼ.index + for jp in 1:npcell + j_orig = pⱼ.index_original + xpⱼ = pⱼ.coordinates + xproj = dot(xpⱼ-icell.center,Δc) + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) + pⱼ = cl.np[j] + j = pⱼ.index + end + pp = @view(projected_particles[1:npcell]) + return pp +end + +# +# loops over the particles of a neighbour cell, for LargeDenseSystem +# not large enough such that sorting the projections is useful +# +function cell_output!( + f, + box, + icell, + cl::CellList{HighDensitySystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack cutoff, cutoff_sq = box + + # Vector connecting cell centers + Δc = cell_center(jc_cartesian,box) - icell.center + Δc = Δc/norm(Δc) + pp = project_particles(jc_cartesian,cl,Δc,icell,box) + + # Loop over particles of cell icell + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + xproj = dot(xpᵢ-icell.center,Δc) + + # Partition pp array according to the current projections + n = partition!(pp, el -> el.xproj - xproj <= cutoff) + + # Compute the interactions + for j in 1:n + xpⱼ = pp[j].coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + end + pᵢ = cl.np[i] + i = pᵢ.index + end + + return output +end + +# +# loops over the particles of a neighbour cell, for +# a LargeHighDensitySystem +# +# all efforts are made to not run anything on unnecessary pairs +# of particles, this includes sorting the projections of the +# particles on the vector connecting cell centers +# +function cell_output!( + f, + box, + icell, + cl::CellList{LargeHighDensitySystem,N,T}, + output, + jc_cartesian +) where {N,T} + @unpack cutoff, cutoff_sq = box + + # Project particles into vector connection cell centers + Δc = cell_center(jc_cartesian,box) - icell.center + Δc = Δc/norm(Δc) + pp = project_particles(jc_cartesian,cl,Δc,icell,box) + + # Sort particles according to projection norm + sort!(pp, by=el->el.xproj, alg=QuickSort) + + # Loop over particles of cell icell + pᵢ = cl.fp[icell.icell] + i = pᵢ.index + while i > 0 + xpᵢ = pᵢ.coordinates + xproj = dot(xpᵢ-icell.center,Δc) + for j in eachindex(pp) + xproj - pp[j].xproj > cutoff && break + xpⱼ = pp[j].coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pp[j].index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + end + pᵢ = cl.np[i] + i = pᵢ.index + end + + return output +end diff --git a/src/LargeDenseSystems.jl b/src/LowDensitySystems.jl similarity index 97% rename from src/LargeDenseSystems.jl rename to src/LowDensitySystems.jl index dd5a4d37..aaf0e2d9 100644 --- a/src/LargeDenseSystems.jl +++ b/src/LowDensitySystems.jl @@ -1,10 +1,8 @@ # -# Functions to deal with large and dense system, avoiding the maximum number -# of unnecessary loop iterations over non-interacting particles +# Functions to deal with systems of medium size, for which some +# pre-processing of the cell list brings too much overhead. # -const UnionLargeDense = Union{LargeDenseSystem,HugeDenseSystem} - """ ``` @@ -262,7 +260,7 @@ function cell_output!( pp = project_particles(jc_cartesian,cl,Δc,icell,box) # Sort particles according to projection norm - sort!(pp, by=el->el.xproj,alg=InsertionSort) + sort!(pp, by=el->el.xproj, alg=HeapSort) # Loop over particles of cell icell pᵢ = cl.fp[icell.icell] diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 4aca003f..93192d6f 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -3,11 +3,13 @@ # Type of systems, to dispatch methods accordingly # struct TinySystem end -struct MediumSparseSystem end -struct MediumDenseSystem end -struct LargeSparseSystem end -struct LargeDenseSystem end -struct HugeDenseSystem end +struct LowDensitySystem end +struct HighDensitySystem end +struct LargeHighDensitySystem end + +const UnionLargeDense = + Union{HighDensitySystem,LargeHighDensitySystem} + """ @@ -247,7 +249,7 @@ end function Base.show(io::IO,::MIME"text/plain",cl::CellList) println(typeof(cl)) println(" $(cl.ncwp[1]) cells with real particles.") - print(" $(cl.ncp[1]) particles in computing box, including images.") + println(" $(cl.ncp[1]) particles in computing box, including images.") end # Structure that will cointain the cell lists of two independent sets of @@ -287,7 +289,12 @@ CellList{3, Float64} ``` """ -function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) where {N,T} +function CellList( + x::AbstractVector{SVector{N,T}}, + box::Box; + parallel::Bool=true, + SystemType=nothing +) where {N,T} number_of_cells = ceil(Int,prod(box.nc)) # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images number_of_particles = ceil(Int,1.2*length(x)) @@ -301,7 +308,14 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) projected_particles = [ Vector{ProjectedParticle{N,T}}(undef,0) for i in 1:nthreads() ] - cl = CellList{LargeDenseSystem,N,T}( + + # Set automatically the system type, as a function of the + # total number of particles and the number of particles per cell + if isnothing(SystemType) + SystemType = set_system_type(x,box) + end + + cl = CellList{SystemType,N,T}( ncwp, ncp, contains_real, @@ -314,6 +328,21 @@ function CellList(x::AbstractVector{SVector{N,T}},box::Box;parallel::Bool=true) return UpdateCellList!(x,box,cl,parallel=parallel) end +function set_system_type(x,box) + + if length(x) <= 20 + return TinySystem + end + + particles_per_cell = length(x) / prod(box.nc) + + if particles_per_cell < 32 + return LowDensitySystem + end + + return HighDensitySystem +end + """ ``` @@ -358,3 +387,5 @@ function CellList( return cl_pair end +particles_per_cell(cl::CellList,box::Box) = cl.ncp[1] / prod(box.nc) + diff --git a/src/TinySystems.jl b/src/TinySystems.jl index fd8d96a4..32c5aa24 100644 --- a/src/TinySystems.jl +++ b/src/TinySystems.jl @@ -1,20 +1,20 @@ # -# Functions to deal with large and dense system, avoiding the maximum number -# of unnecessary loop iterations over non-interacting particles +# TinySystems: even constructing the cell list may be avoided +# also, these functions are very simple and serve for testing +# purposes # - """ ``` UpdateCellList!( x::AbstractVector{SVector{N,T}}, - box::Box,cl:CellList{LargeDenseSystem,N,T}, + box::Box,cl:CellList{TinySystem,N,T}, parallel=true ) where {N,T} ``` -Function that will update a previously allocated `CellList` structure, given new updated particle -positions of large and dense systems. +Function that will update a previously allocated `CellList` structure, +given new updated particle positions very small systems. ## Example @@ -37,292 +37,100 @@ julia> cl = UpdateCellList!(x,box,cl); # update lists function UpdateCellList!( x::AbstractVector{SVector{N,T}}, box::Box, - cl::CellList{LargeDenseSystem,N,T}; + cl::CellList{TinySystem,N,T}; parallel::Bool=true ) where {N,T} - @unpack cwp, fp, np, npcell = cl - - number_of_cells = prod(box.nc) - if number_of_cells > length(cwp) - number_of_cells = ceil(Int,1.1*number_of_cells) # some margin in case of box size variations - resize!(cwp,number_of_cells) - resize!(fp,number_of_cells) - resize!(npcell,number_of_cells) - end + @unpack np, ncp, projected_particles = cl - cl.ncwp[1] = 0 - if parallel - @threads for i in eachindex(cwp) - cwp[i] = zero(Cell{N,T}) - fp[i] = zero(AtomWithIndex{N,T}) - npcell[i] = 0 - end - @threads for i in eachindex(np) - np[i] = zero(AtomWithIndex{N,T}) - end - else - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(AtomWithIndex{N,T})) - fill!(np,zero(AtomWithIndex{N,T})) - fill!(npcell,0) - end - - # - # The following part cannot be *easily* paralelized, because - # there is concurrency on the construction of the cell lists - # - - # - # Add virtual particles to edge cells - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) - cl = replicate_particle!(ip,p,box,cl) - end - # - # Add true particles, such that the first particle of each cell is - # always a true particle - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) - cl = add_particle_to_celllist!(ip,p,box,cl) + # This copy is of course redundant, but for the moment + # it is what it takes to use the same CellList structure + ncp[1] = length(x) + for (ip,coordinates) in pairs(x) + np[ip] = AtomWithIndex(ip,ip,coordinates) end + resize!(projected_particles[1],ncp[1]) return cl end -""" - -Set one index of a cell list - -""" -function add_particle_to_celllist!( - ip, - x::SVector{N,T}, - box, - cl::CellList{LargeDenseSystem,N,T}; - real_particle::Bool=true -) where {N,T} - @unpack ncp, ncwp, cwp, fp, np, npcell = cl - ncp[1] += 1 - icell_cartesian = particle_cell(x,box) - icell = cell_linear_index(box.nc,icell_cartesian) - # Cells starting with real particles are annotated to be run over - if fp[icell].index == 0 - npcell[icell] = 1 - if real_particle - ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}(icell,icell_cartesian,cell_center(icell_cartesian,box)) - end - else - npcell[icell] += 1 - end - if ncp[1] > length(np) - old_length = length(np) - resize!(np,ceil(Int,1.2*old_length)) - for i in old_length+1:length(np) - np[i] = zero(AtomWithIndex{N,T}) - end - end - np[ncp[1]] = fp[icell] - fp[icell] = AtomWithIndex(ncp[1],ip,x) - return cl -end +using LoopVectorization # # Serial version for self-pairwise computations # function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; + f::F, output, box::Box, cl::CellList{TinySystem,N,T}; show_progress::Bool=false ) where {F,N,T} - show_progress && (p = Progress(cl.ncwp[1],dt=1)) - for icell in 1:cl.ncwp[1] - output = inner_loop!(f,box,icell,cl,output) - show_progress && next!(p) - end - return output -end - -# -# Parallel version for self-pairwise computations -# -function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{LargeDenseSystem,N,T}; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress::Bool=false -) where {F1,F2,N,T} - show_progress && (p = Progress(cl.ncwp[1],dt=1)) - @threads for it in 1:nthreads() - for icell in splitter(it,cl.ncwp[1]) - output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -function inner_loop!( - f,box,icell, - cl::CellList{LargeDenseSystem,N,T}, - output -) where {N,T} - @unpack cutoff_sq = box - cell = cl.cwp[icell] - - # loop over list of non-repeated particles of cell ic - pᵢ = cl.fp[cell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - pⱼ = cl.np[i] - j = pⱼ.index - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) + show_progress && println("TinySystems do not show progress.") + @unpack ncp, np = cl + @unpack unit_cell, cutoff_sq = box + for i in 1:ncp[1]-1 + xᵢ = np[i].coordinates + for j in i+1:ncp[1] + xⱼ = wrap_relative_to(np[j].coordinates,xᵢ,unit_cell) + d2 = norm_sqr(xᵢ - xⱼ) if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + output = f(xᵢ,xⱼ,i,j,d2,output) end - pⱼ = cl.np[pⱼ.index] - j = pⱼ.index end - pᵢ = cl.np[pᵢ.index] - i = pᵢ.index - end - - for jcell in neighbour_cells(box) - output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) end - return output end -# -# loops over the particles of a neighbour cell -# -function cell_output!( - f, - box, - icell, - cl::CellList{LargeDenseSystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack projected_particles = cl - @unpack nc, cutoff, cutoff_sq = box - jc = cell_linear_index(nc,jc_cartesian) +""" - # Vector connecting cell centers - Δc = cell_center(jc_cartesian,box) - icell.center +``` +iuppert(k::Integer,n::Integer) +``` - # Copy coordinates of particles of icell jcell into continuous array, - # and project them into the vector connecting cell centers - pⱼ = cl.fp[jc] - npcell = cl.npcell[jc] - j = pⱼ.index - for jp in 1:npcell - j_orig = pⱼ.index_original - xpⱼ = pⱼ.coordinates - xproj = dot(xpⱼ - icell.center,Δc) - projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) - pⱼ = cl.np[j] - j = pⱼ.index - end - pp = @view(projected_particles[1:npcell]) +Returns the cartesian indexes of of the elements of the upper +triangular part of a square matrix of dimension `n×n`, given +the linear index `k`. - # Sort particles according to projection norm - sort!(pp, by=el->el.xproj,alg=InsertionSort) +### Examples - # Loop over particles of cell icell - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ-icell.center,Δc) - j = 1 - while j <= npcell && xproj - pp[j].xproj <= cutoff - xpⱼ = pp[j].coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - j += 1 - end - pᵢ = cl.np[i] - i = pᵢ.index - end +```julia-repl +julia> iupper(1,3) +(1,2) - return output -end +julia> iupper(3,3) +(2,2) -# -# Serial version for cross-interaction computations -# -function map_pairwise_serial!( - f::F, output, box::Box, - cl::CellListPair{LargeDenseSystem,N,T}; - show_progress=show_progress -) where {F,N,T} - show_progress && (p = Progress(length(cl.small),dt=1)) - for i in eachindex(cl.small) - output = inner_loop!(f,output,i,box,cl) - show_progress && next!(p) - end - return output +julia> iuppert(3,4) +(1,4) + +``` + +""" +@inline function iuppert(k::Integer,n::Integer) + i = n - 1 - floor(Int,sqrt(-8*k + 4*n*(n-1) + 1)/2 - 0.5) + j = k + i + ( (n-i+1)*(n-i) - n*(n-1) )÷2 + return i, j end -# -# Parallel version for cross-interaction computations -# function map_pairwise_parallel!( - f::F1, output, box::Box, - cl::CellListPair{LargeDenseSystem,N,T}; + f::F1, output, box::Box, cl::CellList{TinySystem,N,T}; output_threaded=output_threaded, reduce::F2=reduce, - show_progress=show_progress + show_progress::Bool=false ) where {F1,F2,N,T} - show_progress && (p = Progress(length(cl.small),dt=1)) - @threads for it in 1:nthreads() - for i in splitter(it,length(cl.small)) - output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -# -# Inner loop of cross-interaction computations -# -function inner_loop!( - f,output,i,box, - cl::CellListPair{LargeDenseSystem,N,T} -) where {N,T} - @unpack unit_cell, nc, cutoff_sq = box - xpᵢ = wrap_to_first(cl.small[i],unit_cell) - ic = particle_cell(xpᵢ,box) - for neighbour_cell in neighbour_cells_all(box) - jc = cell_linear_index(nc,neighbour_cell+ic) - pⱼ = cl.large.fp[jc] - j = pⱼ.index - # loop over particles of cell jc - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) + @unpack ncp, np = cl + @unpack unit_cell, cutoff_sq = box + show_progress && println("TinySystems do not show progress.") + npairs = ncp[1]*(ncp[1]-1)÷2 + @threads for it in 1:nthreads() + for ipair in it:nthreads():npairs + i, j = iuppert(ipair,ncp[1]) + xᵢ = np[i].coordinates + xⱼ = wrap_relative_to(np[j].coordinates,xᵢ,unit_cell) + d2 = norm_sqr(xᵢ - xⱼ) if d2 <= cutoff_sq - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + output_threaded[it] = f(xᵢ,xⱼ,i,j,d2,output_threaded[it]) end - pⱼ = cl.large.np[j] - j = pⱼ.index - end + end end + + output = reduce(output,output_threaded) return output end From 4e3da2d09e170d48bb2685ddc817344db9da22ed Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 29 Jul 2021 17:32:53 -0300 Subject: [PATCH 24/62] deleted LargeHighDensitySystem (not worthwhile) --- src/HighDensitySystems.jl | 49 --------------------------------------- 1 file changed, 49 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index ab8c491a..7f71d464 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -296,52 +296,3 @@ function cell_output!( return output end - -# -# loops over the particles of a neighbour cell, for -# a LargeHighDensitySystem -# -# all efforts are made to not run anything on unnecessary pairs -# of particles, this includes sorting the projections of the -# particles on the vector connecting cell centers -# -function cell_output!( - f, - box, - icell, - cl::CellList{LargeHighDensitySystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack cutoff, cutoff_sq = box - - # Project particles into vector connection cell centers - Δc = cell_center(jc_cartesian,box) - icell.center - Δc = Δc/norm(Δc) - pp = project_particles(jc_cartesian,cl,Δc,icell,box) - - # Sort particles according to projection norm - sort!(pp, by=el->el.xproj, alg=QuickSort) - - # Loop over particles of cell icell - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ-icell.center,Δc) - for j in eachindex(pp) - xproj - pp[j].xproj > cutoff && break - xpⱼ = pp[j].coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - end - pᵢ = cl.np[i] - i = pᵢ.index - end - - return output -end From baa51690d0b7594e45a4c4efbe8f9e85f319d851 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 29 Jul 2021 17:48:03 -0300 Subject: [PATCH 25/62] HighDensity ready --- src/HighDensitySystems.jl | 26 +++++++++++++------------- src/StructTypes.jl | 11 +++-------- 2 files changed, 16 insertions(+), 21 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index 7f71d464..e3cadc20 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -8,9 +8,9 @@ ``` UpdateCellList!( x::AbstractVector{SVector{N,T}}, - box::Box,cl:CellList{SystemType,N,T}, + box::Box,cl:CellList{HighDensitySystem,N,T}, parallel=true -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} ``` Function that will update a previously allocated `CellList` structure, given new updated particle @@ -37,9 +37,9 @@ julia> cl = UpdateCellList!(x,box,cl); # update lists function UpdateCellList!( x::AbstractVector{SVector{N,T}}, box::Box, - cl::CellList{SystemType,N,T}; + cl::CellList{HighDensitySystem,N,T}; parallel::Bool=true -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl number_of_cells = prod(box.nc) @@ -110,9 +110,9 @@ function add_particle_to_celllist!( ip, x::SVector{N,T}, box, - cl::CellList{SystemType,N,T}; + cl::CellList{HighDensitySystem,N,T}; real_particle::Bool=true -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) @@ -150,9 +150,9 @@ end # Serial version for self-pairwise computations # function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{SystemType,N,T}; + f::F, output, box::Box, cl::CellList{HighDensitySystem,N,T}; show_progress::Bool=false -) where {F,SystemType<:UnionLargeDense,N,T} +) where {F,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] output = inner_loop!(f,box,icell,cl,output) @@ -165,14 +165,14 @@ end # Parallel version for self-pairwise computations # function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{SystemType,N,T}; + f::F1, output, box::Box, cl::CellList{HighDensitySystem,N,T}; output_threaded=output_threaded, reduce::F2=reduce, show_progress::Bool=false -) where {F1,F2,SystemType<:UnionLargeDense,N,T} +) where {F1,F2,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() - for icell in splitter(it,cl.ncwp[1]) + for icell in it:nthreads():cl.ncwp[1] output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end @@ -183,9 +183,9 @@ end function inner_loop!( f,box,icell, - cl::CellList{SystemType,N,T}, + cl::CellList{HighDensitySystem,N,T}, output -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} @unpack cutoff_sq = box cell = cl.cwp[icell] diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 93192d6f..68bf4f4c 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -5,11 +5,6 @@ struct TinySystem end struct LowDensitySystem end struct HighDensitySystem end -struct LargeHighDensitySystem end - -const UnionLargeDense = - Union{HighDensitySystem,LargeHighDensitySystem} - """ @@ -336,9 +331,9 @@ function set_system_type(x,box) particles_per_cell = length(x) / prod(box.nc) - if particles_per_cell < 32 - return LowDensitySystem - end +# if particles_per_cell < 32 +# return LowDensitySystem +# end return HighDensitySystem end From 332f2b2713219d388d318563028cff2eaba00bbf Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Thu, 29 Jul 2021 17:48:22 -0300 Subject: [PATCH 26/62] need to recover low density --- src/StructTypes.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 68bf4f4c..fc81d088 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -331,9 +331,9 @@ function set_system_type(x,box) particles_per_cell = length(x) / prod(box.nc) -# if particles_per_cell < 32 -# return LowDensitySystem -# end + if particles_per_cell < 32 + return LowDensitySystem + end return HighDensitySystem end From 44044401f9d4a1dc33d2cc7ae2291552b948a1b0 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:01:44 -0300 Subject: [PATCH 27/62] added types of cells --- src/CellListMap.jl | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 582a3df7..7d56053d 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -18,10 +18,13 @@ export LowDensitySystem export HighDensitySystem export LargeHighDensitySystem +export TriclinicCell +export OrthorhombicCell include("./StructTypes.jl") include("./CellOperations.jl") include("./TinySystems.jl") +include("./LowDensitySystems.jl") include("./HighDensitySystems.jl") include("./SystemCommons.jl") From 32d8ba5068e704c11296044cc36a10b252d9e042 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:02:09 -0300 Subject: [PATCH 28/62] adapted calls to types of cells --- src/CellOperations.jl | 84 ++++++++++++++++++++++--------------------- 1 file changed, 43 insertions(+), 41 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 058ccc26..bd7252ae 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -1,16 +1,15 @@ # # Function that checks if the particule is outside the computation bounding box # -function out_of_bounding_box(x::SVector{N,T},box::Box{N,T,M}) where {N,T,M} - @unpack cutoff, unit_cell, cell_size, lcell, nc = box - unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) +function out_of_bounding_box(x::SVector{N},box::Box) where N + @unpack cutoff, unit_cell_max = box for i in 1:N (x[i] < -cutoff) && return true (x[i] >= unit_cell_max[i]+cutoff) && return true end return false end -out_of_bounding_box(p::AtomWithIndex,box::Box{N,T,M}) where {N,T,M} = +out_of_bounding_box(p::AtomWithIndex,box::Box) = out_of_bounding_box(p.coordinates,box) """ @@ -22,12 +21,12 @@ replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} Replicates the particle as many times as necessary to fill the computing box. """ -function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} +function replicate_particle!(ip,p::SVector{2},box,cl) @unpack ranges = box for i in ranges[1] for j in ranges[2] i == 0 && j == 0 && continue - x = translation_image(p,box.unit_cell,(i,j)) + x = translation_image(p,box.unit_cell.matrix,(i,j)) if ! out_of_bounding_box(x,box) cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) end @@ -46,13 +45,13 @@ replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} Replicates the particle as many times as necessary to fill the computing box. """ -function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} +function replicate_particle!(ip,p::SVector{3},box,cl) @unpack ranges = box for i in ranges[1] for j in ranges[2] for k in ranges[3] i == 0 && j == 0 && k == 0 && continue - x = translation_image(p,box.unit_cell,(i,j,k)) + x = translation_image(p,box.unit_cell.matrix,(i,j,k)) if ! out_of_bounding_box(x,box) cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) end @@ -62,7 +61,7 @@ function replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} return cl end -function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) where T +function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T V = SVector{3,T} cmin = ntuple(i->-lcell*cell_size,3) cmax = ntuple(i->(nc[i]-lcell)*cell_size,3) @@ -79,7 +78,7 @@ function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) w r_min, r_max = _ranges_of_replicas( SVector{3,Int}(10^6,10^6,10^6), #min SVector{3,Int}(-1,-1,-1), #max - unit_cell, + unit_cell_matrix, cell_vertices ) ranges = SVector{3,UnitRange{Int}}( @@ -90,7 +89,7 @@ function ranges_of_replicas(cell_size, lcell, nc, unit_cell::SMatrix{3,3,T,9}) w return ranges end -function ranges_of_replicas(cell_size, lcell, nc,unit_cell::SMatrix{2,2,T,4}) where T +function ranges_of_replicas(cell_size, lcell, nc,unit_cell_matrix::SMatrix{2,2,T}) where T V = SVector{2,T} cmin = ntuple(i->-lcell*cell_size,2) cmax = ntuple(i->(nc[i]-lcell)*cell_size,2) @@ -103,7 +102,7 @@ function ranges_of_replicas(cell_size, lcell, nc,unit_cell::SMatrix{2,2,T,4}) wh r_min, r_max = _ranges_of_replicas( SVector{2,Int}(10^6,10^6), #min SVector{2,Int}(-1,-1), #max - unit_cell, + unit_cell_matrix, cell_vertices ) ranges = SVector{2,UnitRange{Int}}( @@ -137,53 +136,56 @@ wrap_cell_fraction(x,cell) `x` is a vector of dimension `N` and `cell` a matrix of dimension `NxN` """ -@inline function wrap_cell_fraction(x,cell) - p = rem.(cell\x,1) - for i in eachindex(p) - if p[i] < 0 - @set! p[i] += 1 - end - end +@inline function wrap_cell_fraction(x,unit_cell_matrix) + p = rem.(unit_cell_matrix\x,1) + p = @. ifelse(p < 0, p + 1, p) return p end """ ``` -wrap_to_first(x::SVector{N,T},cell) where {N,T} +wrap_to_first(x,unit_cell_matrix) ``` Wraps the coordinates of point `x` such that the returning coordinates are in the first unit cell with all-positive coordinates. """ -@inline function wrap_to_first(x,cell) - p = wrap_cell_fraction(x,cell) - return cell*p +@inline function wrap_to_first(x,unit_cell_matrix) + p = wrap_cell_fraction(x,unit_cell_matrix) + return unit_cell_matrix*p end """ ``` -wrap_to_first(x::SVector{N,T},box::Box) +wrap_to_first(x,box::Box) ``` Wraps the coordinates of point `x` such that the returning coordinates are in the first unit cell with all-positive coordinates, given the `Box` structure. """ -@inline wrap_to_first(x,box::Box) = wrap_to_first(x,box.unit_cell) +@inline wrap_to_first(x,box::Box) = wrap_to_first(x,box.unit_cell.matrix) + +@inline function wrap_to_first(x,box::Box{OrthorhombicCell,N,T}) where {N,T} + sides = SVector{N,T}(ntuple(i->box.unit_cell.matrix[i,i],N)) + x = rem.(x,sides) + x = @. ifelse(x < 0, x + sides, x) + return x +end """ ``` -wrap_relative_to(x::T, xref, cell) where T<:AbstractVector +wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} ``` Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`. """ -function wrap_relative_to(x::T, xref, cell) where T<:AbstractVector - p = SVector{length(x),eltype(x)}(rem.(cell\(x-xref),1)) +@inline function wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} + p = SVector{N,T}(rem.(unit_cell_matrix\(x-xref),1)) for i in eachindex(p) if p[i] > 0.5 @set! p[i] -= 1 @@ -191,26 +193,26 @@ function wrap_relative_to(x::T, xref, cell) where T<:AbstractVector @set! p[i] += 1 end end - return cell*p + xref + return unit_cell_matrix*p + xref end """ ``` -translation_image(x::SVector{N,T},unit_cell,indices) where {N,T} +translation_image(x::SVector{N,T},unit_cell_matrix,indices) where {N,T} ``` -Translate vector `x` according to the `unit_cell` lattice vectors and the `indices` +Translate vector `x` according to the `unit_cell_matrix` lattice vectors and the `indices` provided. """ -translation_image(x::SVector{N,T},unit_cell,indices) where {T,N} = - x + unit_cell*SVector{N,T}(ntuple(i -> indices[i],N)) +@inline translation_image(x::SVector{N,T},unit_cell_matrix,indices) where {N,T} = + x + unit_cell_matrix*SVector{N,T}(ntuple(i -> indices[i],N)) """ ``` -neighbour_cells(box::Box{N,T,M}) where {N,M} +neighbour_cells(box::Box{UnitCellType,N}) where {UnitCellType,N} ``` Function that returns the iterator of the cartesian indices of the cells that must be @@ -219,7 +221,7 @@ if the cells have sides of length `box.cell_size`. `N` can be `2` or `3`, for two- or three-dimensional systems. """ -function neighbour_cells(box::Box{3,T,9}) where T +function neighbour_cells(box::Box{UnitCellType,3}) where UnitCellType @unpack lcell = box nb = Iterators.flatten(( CartesianIndices((1:lcell,-lcell:lcell,-lcell:lcell)), @@ -228,7 +230,7 @@ function neighbour_cells(box::Box{3,T,9}) where T )) return nb end -function neighbour_cells(box::Box{2,T,4}) where T +function neighbour_cells(box::Box{UnitCellType,2}) where UnitCellType @unpack lcell = box nb = Iterators.flatten(( CartesianIndices((1:lcell,-lcell:lcell)), @@ -240,7 +242,7 @@ end """ ``` -neighbour_cells_all(box::Box{N,T,M}) where {N,M} +neighbour_cells_all(box::Box{UnitCellType,N}) where N ``` Function that returns the iterator of the cartesian indices of all neighbouring @@ -248,11 +250,11 @@ cells of a cell if the cells have sides of `box.cell_size`. `N` can be `2` or `3`, for two- or three-dimensional systems. """ -function neighbour_cells_all(box::Box{3,T,9}) where T +function neighbour_cells_all(box::Box{UnitCellType,3}) where UnitCellType @unpack lcell = box return CartesianIndices((-lcell:lcell,-lcell:lcell,-lcell:lcell)) end -function neighbour_cells_all(box::Box{2,T,4}) where T +function neighbour_cells_all(box::Box{UnitCellType,2}) where UnitCellType @unpack lcell = box return CartesianIndices((-lcell:lcell,-lcell:lcell)) end @@ -267,7 +269,7 @@ Returns the coordinates of the computing cell to which a particle belongs, given and the cell_size. """ -@inline particle_cell(x::SVector{N,T}, box::Box) where {N,T} = +@inline particle_cell(x::SVector{N}, box::Box) where N = CartesianIndex(ntuple(i -> floor(Int,x[i]/box.cell_size) + box.lcell + 1, N)) """ @@ -280,7 +282,7 @@ Given the linear index of the cell in the cell list, returns the cartesian indic of the cell (for arbitrary dimension N). """ -@inline cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} = +@inline cell_cartesian_indices(nc::SVector{N,Int}, i1D) where N = CartesianIndices(ntuple(i -> nc[i],N))[i1D] """ From 1ec1b99e869e28ddd19f6feecd05b0750b1b9518 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:02:23 -0300 Subject: [PATCH 29/62] example receives sytem type --- src/examples.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/examples.jl b/src/examples.jl index a3702ada..297aa261 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -336,7 +336,7 @@ end # # florpi # -function florpi(;N=100_000,cd=true,parallel=true) +function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) @inline dot(x::SVector{3,Float64},y::SVector{3,Float64}) = x[1]*y[1] + x[2]*y[2] + x[3]*y[3] @@ -378,8 +378,8 @@ function florpi(;N=100_000,cd=true,parallel=true) positions = reshape(reinterpret(SVector{3,Float64},positions),n) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) - box = Box(Lbox, r_max) - cl = CellList(positions,box,parallel=parallel) + box = Box(Lbox, r_max, UnitCellType=OrthorhombicCell) + cl = CellList(positions,box,parallel=parallel,SystemType=SystemType) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) # Needs this to stabilize the type of velocities and hist, probably From 3857e24a9c77d8ada55bc1983043c24cb0586d98 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:02:38 -0300 Subject: [PATCH 30/62] removed threading of initialization --- src/HighDensitySystems.jl | 26 +++++++------------------- 1 file changed, 7 insertions(+), 19 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index e3cadc20..c9d10dbf 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -52,23 +52,11 @@ function UpdateCellList!( end cl.ncwp[1] = 0 - if parallel - @threads for i in eachindex(cwp) - contains_real[i] = false - cwp[i] = zero(Cell{N,T}) - fp[i] = zero(AtomWithIndex{N,T}) - npcell[i] = 0 - end - @threads for i in eachindex(np) - np[i] = zero(AtomWithIndex{N,T}) - end - else - fill!(contains_real,false) - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(AtomWithIndex{N,T})) - fill!(np,zero(AtomWithIndex{N,T})) - fill!(npcell,0) - end + fill!(contains_real,false) + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) + fill!(npcell,0) # # The following part cannot be *easily* paralelized, because @@ -79,7 +67,7 @@ function UpdateCellList!( # Add virtual particles to edge cells # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) + p = wrap_to_first(particle,box) cl = replicate_particle!(ip,p,box,cl) end # @@ -87,7 +75,7 @@ function UpdateCellList!( # always a true particle # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) + p = wrap_to_first(particle,box) cl = add_particle_to_celllist!(ip,p,box,cl) end From b912baf21c977357ab9e76c5feeaec3ee6532c11 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:03:25 -0300 Subject: [PATCH 31/62] changed type information on calls --- src/LowDensitySystems.jl | 198 +++++++-------------------------------- src/StructTypes.jl | 73 ++++++++++----- src/SystemCommons.jl | 8 +- src/TinySystems.jl | 2 - 4 files changed, 85 insertions(+), 196 deletions(-) diff --git a/src/LowDensitySystems.jl b/src/LowDensitySystems.jl index aaf0e2d9..6bbc77ed 100644 --- a/src/LowDensitySystems.jl +++ b/src/LowDensitySystems.jl @@ -1,6 +1,5 @@ # -# Functions to deal with systems of medium size, for which some -# pre-processing of the cell list brings too much overhead. +# Functions for low density systems # """ @@ -8,7 +7,7 @@ ``` UpdateCellList!( x::AbstractVector{SVector{N,T}}, - box::Box,cl:CellList{LargeDenseSystem,N,T}, + box::Box,cl:CellList{LowDensitySystem,N,T}, parallel=true ) where {N,T} ``` @@ -37,10 +36,10 @@ julia> cl = UpdateCellList!(x,box,cl); # update lists function UpdateCellList!( x::AbstractVector{SVector{N,T}}, box::Box, - cl::CellList{SystemType,N,T}; + cl::CellList{LowDensitySystem,N,T}; parallel::Bool=true -) where {SystemType<:UnionLargeDense,N,T} - @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl +) where {N,T} + @unpack contains_real, cwp, fp, np, npcell = cl number_of_cells = prod(box.nc) if number_of_cells > length(cwp) @@ -52,23 +51,11 @@ function UpdateCellList!( end cl.ncwp[1] = 0 - if parallel - @threads for i in eachindex(cwp) - contains_real[i] = false - cwp[i] = zero(Cell{N,T}) - fp[i] = zero(AtomWithIndex{N,T}) - npcell[i] = 0 - end - @threads for i in eachindex(np) - np[i] = zero(AtomWithIndex{N,T}) - end - else - fill!(contains_real,false) - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(AtomWithIndex{N,T})) - fill!(np,zero(AtomWithIndex{N,T})) - fill!(npcell,0) - end + fill!(contains_real,false) + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(AtomWithIndex{N,T})) + fill!(np,zero(AtomWithIndex{N,T})) + fill!(npcell,0) # # The following part cannot be *easily* paralelized, because @@ -79,7 +66,7 @@ function UpdateCellList!( # Add virtual particles to edge cells # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) + p = wrap_to_first(particle,box) cl = replicate_particle!(ip,p,box,cl) end # @@ -87,17 +74,10 @@ function UpdateCellList!( # always a true particle # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box.unit_cell) + p = wrap_to_first(particle,box) cl = add_particle_to_celllist!(ip,p,box,cl) end - maximum_npcell = maximum(npcell) - if maximum_npcell > length(projected_particles[1]) - for i in 1:nthreads() - resize!(projected_particles[i],ceil(Int,1.2*maximum_npcell)) - end - end - return cl end @@ -110,9 +90,9 @@ function add_particle_to_celllist!( ip, x::SVector{N,T}, box, - cl::CellList{SystemType,N,T}; + cl::CellList{LowDensitySystem,N,T}; real_particle::Bool=true -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl ncp[1] += 1 icell_cartesian = particle_cell(x,box) @@ -126,7 +106,7 @@ function add_particle_to_celllist!( cwp[ncwp[1]] = Cell{N,T}( icell, icell_cartesian, - cell_center(icell_cartesian,box) + zeros(SVector{N,T}) ) end if fp[icell].index == 0 @@ -152,7 +132,8 @@ end function map_pairwise_serial!( f::F, output, box::Box, cl::CellList{SystemType,N,T}; show_progress::Bool=false -) where {F,SystemType<:UnionLargeDense,N,T} +) where {F,SystemType,N,T} +@show cl.ncwp[1] show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] output = inner_loop!(f,box,icell,cl,output) @@ -165,14 +146,14 @@ end # Parallel version for self-pairwise computations # function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{SystemType,N,T}; + f::F1, output, box::Box, cl::CellList{LowDensitySystem,N,T}; output_threaded=output_threaded, reduce::F2=reduce, show_progress::Bool=false -) where {F1,F2,SystemType<:UnionLargeDense,N,T} +) where {F1,F2,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() - for icell in splitter(it,cl.ncwp[1]) + for icell in it:nthreads():cl.ncwp[1] output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end @@ -183,9 +164,9 @@ end function inner_loop!( f,box,icell, - cl::CellList{SystemType,N,T}, + cl::CellList{LowDensitySystem,N,T}, output -) where {SystemType<:UnionLargeDense,N,T} +) where {N,T} @unpack cutoff_sq = box cell = cl.cwp[icell] @@ -202,7 +183,7 @@ function inner_loop!( if d2 <= cutoff_sq i_orig = pᵢ.index_original j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end pⱼ = cl.np[pⱼ.index] j = pⱼ.index @@ -218,152 +199,39 @@ function inner_loop!( return output end -function project_particles(jc_cartesian,cl,Δc,icell,box) - @unpack nc = box - @unpack fp = cl - projected_particles = cl.projected_particles[threadid()] - jc = cell_linear_index(nc,jc_cartesian) - pⱼ = fp[jc] - npcell = cl.npcell[jc] - j = pⱼ.index - for jp in 1:npcell - j_orig = pⱼ.index_original - xpⱼ = pⱼ.coordinates - xproj = dot(xpⱼ-icell.center,Δc) - projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) - pⱼ = cl.np[j] - j = pⱼ.index - end - pp = @view(projected_particles[1:npcell]) - return pp -end - -# -# loops over the particles of a neighbour cell, for HugeDenseSystem -# -# all efforts are made to not run anything on unnecessary pairs -# of particles, this includes sorting the projections -# -function cell_output!( - f, - box, - icell, - cl::CellList{HugeDenseSystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack cutoff, cutoff_sq = box - - # Project particles into vector connection cell centers - Δc = cell_center(jc_cartesian,box) - icell.center - Δc = Δc/norm(Δc) - pp = project_particles(jc_cartesian,cl,Δc,icell,box) - - # Sort particles according to projection norm - sort!(pp, by=el->el.xproj, alg=HeapSort) - - # Loop over particles of cell icell - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ-icell.center,Δc) - for j in eachindex(pp) - xproj - pp[j].xproj > cutoff && break - xpⱼ = pp[j].coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - end - pᵢ = cl.np[i] - i = pᵢ.index - end - - return output -end - # -# loops over the particles of a neighbour cell, for LargeDenseSystem +# loops over the particles of a neighbour cell, for LowDensitySystems # not large enough such that sorting the projections is useful # function cell_output!( f, box, icell, - cl::CellList{LargeDenseSystem,N,T}, + cl::CellList{LowDensitySystem,N,T}, output, jc_cartesian ) where {N,T} - @unpack cutoff, cutoff_sq = box - - # Vector connecting cell centers - Δc = cell_center(jc_cartesian,box) - icell.center - Δc = Δc/norm(Δc) - pp = project_particles(jc_cartesian,cl,Δc,icell,box) + @unpack cutoff_sq, nc = box + jcell = cell_linear_index(nc,jc_cartesian) - # Loop over particles of cell icell pᵢ = cl.fp[icell.icell] i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates - xproj = dot(xpᵢ-icell.center,Δc) - - # Partition pp array according to the current projections - n = partition!(pp, el -> el.xproj - xproj <= cutoff) - - # Compute the interactions - for j in 1:n - xpⱼ = pp[j].coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - end - pᵢ = cl.np[i] - i = pᵢ.index - end - - return output -end - -# -# loops over the particles of a neighbour cell -# -function cell_output!( - f, - box, - icell, - cl::CellList{MediumDenseSystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack nc, cutoff_sq = box - jc = cell_linear_index(nc,jc_cartesian) - - # loop over list of non-repeated particles of cell ic - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - pⱼ = cl.fp[jc] + pⱼ = cl.fp[jcell] j = pⱼ.index - i_orig = pᵢ.index_original while j > 0 xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ-xpⱼ) - j_orig = pⱼ.index_original + d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - pⱼ = cl.np[pⱼ.index] + pⱼ = cl.np[j] j = pⱼ.index end - pᵢ = cl.np[pᵢ.index] + pᵢ = cl.np[i] i = pᵢ.index end diff --git a/src/StructTypes.jl b/src/StructTypes.jl index fc81d088..5b64de1e 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -6,6 +6,17 @@ struct TinySystem end struct LowDensitySystem end struct HighDensitySystem end +# +# We make difference between these two because wrapping in orthorhombic +# cells is cheaper +# +struct TriclinicCell end +struct OrthorhombicCell end + +struct UnitCell{UnitCellType,N,T,M} + matrix::SMatrix{N,N,T,M} +end + """ $(TYPEDEF) @@ -32,8 +43,8 @@ Box{3, Float64} ``` """ -Base.@kwdef struct Box{N,T,M} - unit_cell::SMatrix{N,N,T,M} +Base.@kwdef struct Box{UnitCellType,N,T,M} + unit_cell::UnitCell{UnitCellType,N,T,M} lcell::Int nc::SVector{N,Int} cutoff::T @@ -41,6 +52,7 @@ Base.@kwdef struct Box{N,T,M} ranges::SVector{N,UnitRange{Int}} scale_cutoff::T cell_size::T + unit_cell_max::SVector{N,T} end """ @@ -68,30 +80,31 @@ Box{3, Float64} """ function Box( - unit_cell::AbstractMatrix, + unit_cell_matrix::AbstractMatrix, cutoff, T::DataType, lcell::Int=1, - scale_cutoff=1.0 + scale_cutoff=1.0, + UnitCellType=TriclinicCell ) @assert lcell >= 1 "lcell must be greater or equal to 1" @assert scale_cutoff >= 1 "scale_cutoff must be greater or equal to 1.0" - N = size(unit_cell)[1] - @assert N == size(unit_cell)[2] "Unit cell matrix must be square." - @assert count(unit_cell .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." + N = size(unit_cell_matrix)[1] + @assert N == size(unit_cell_matrix)[2] "Unit cell matrix must be square." + @assert count(unit_cell_matrix .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." - unit_cell = SMatrix{N,N,T}(unit_cell) + unit_cell = UnitCell{UnitCellType,N,T,N*N}(SMatrix{N,N,T,N*N}(unit_cell_matrix)) cell_size = scale_cutoff*cutoff/lcell - unit_cell_max = sum(@view(unit_cell[:,i]) for i in 1:N) + unit_cell_max = sum(@view(unit_cell_matrix[:,i]) for i in 1:N) ### lcell*cell_size must be == unit_cell_max nc = SVector{N,Int}(ceil.(Int,unit_cell_max/cell_size) .+ 2) - ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell) - return Box{N,T,N*N}( + ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix) + return Box{UnitCellType,N,T,N*N}( unit_cell, lcell, nc, @@ -99,20 +112,22 @@ function Box( cutoff^2, ranges, scale_cutoff, - cell_size + cell_size, + unit_cell_max ) end Box( - unit_cell::AbstractMatrix, + unit_cell_matrix::AbstractMatrix, cutoff; T::DataType=Float64, lcell::Int=1, - scale_cutoff=1.0 -) = Box(unit_cell,cutoff,T,lcell,scale_cutoff) + scale_cutoff=1.0, + UnitCellType=TriclinicCell +) = Box(unit_cell_matrix,cutoff,T,lcell,scale_cutoff,UnitCellType) function Base.show(io::IO,::MIME"text/plain",box::Box) println(typeof(box)) - println(" unit cell: ", box.unit_cell) + println(" unit cell matrix: ", box.unit_cell.matrix) println(" cutoff: ", box.cutoff) println(" number of cells on each dimension: ",box.nc, " (lcell: ",box.lcell,")") print(" Total number of cells: ", prod(box.nc)) @@ -143,12 +158,13 @@ function Box( cutoff, T::DataType, lcell::Int=1, - scale_cutoff=1.0 + scale_cutoff=1.0, + UnitCellType=OrthorhombicCell ) N = length(sides) cart_idxs = CartesianIndices((1:N,1:N)) # Build unit cell matrix from lengths - unit_cell = SMatrix{N,N,T,N*N}( + unit_cell_matrix = SMatrix{N,N,T,N*N}( ntuple(N*N) do i c = cart_idxs[i] if c[1] == c[2] @@ -158,15 +174,23 @@ function Box( end end ) - return Box(unit_cell,cutoff,T,lcell,scale_cutoff) + return Box( + unit_cell_matrix, + cutoff, + T, + lcell, + scale_cutoff, + UnitCellType + ) end Box( sides::AbstractVector, cutoff; T::DataType=Float64, lcell::Int=1, - scale_cutoff=1.0 -) = Box(sides,cutoff,T,lcell,scale_cutoff) + scale_cutoff=1.0, + UnitCellType=OrthorhombicCell +) = Box(sides,cutoff,T,lcell,scale_cutoff,UnitCellType) """ @@ -290,7 +314,7 @@ function CellList( parallel::Bool=true, SystemType=nothing ) where {N,T} - number_of_cells = ceil(Int,prod(box.nc)) + number_of_cells = prod(box.nc) # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images number_of_particles = ceil(Int,1.2*length(x)) ncwp = [0] @@ -300,9 +324,7 @@ function CellList( fp = Vector{AtomWithIndex{N,T}}(undef,number_of_cells) np = Vector{AtomWithIndex{N,T}}(undef,number_of_particles) npcell = Vector{Int}(undef,number_of_cells) - projected_particles = [ - Vector{ProjectedParticle{N,T}}(undef,0) for i in 1:nthreads() - ] + projected_particles = [ Vector{ProjectedParticle{N,T}}(undef,0) for i in 1:nthreads() ] # Set automatically the system type, as a function of the # total number of particles and the number of particles per cell @@ -331,6 +353,7 @@ function set_system_type(x,box) particles_per_cell = length(x) / prod(box.nc) + # what is low? what is high? to test if particles_per_cell < 32 return LowDensitySystem end diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index 426334b1..63f7040a 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -83,14 +83,14 @@ end """ ``` -cell_center(c::CartesianIndex{N},box::Box{N,T,M}) where {N,T,M} +cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} ``` Computes the geometric center of a computin cell, to be used in the projection of points. Returns a `SVector{N,T}` """ -@inline cell_center(c::CartesianIndex{N},box::Box{N,T,M}) where {N,T,M} = +@inline cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = SVector{N,T}(ntuple(i -> box.cell_size*(c[i] - 0.5 - box.lcell), N)) # @@ -142,8 +142,8 @@ function inner_loop!( f,output,i,box, cl::CellListPair{SystemType,N,T} ) where {SystemType,N,T} - @unpack unit_cell, nc, cutoff_sq = box - xpᵢ = wrap_to_first(cl.small[i],unit_cell) + @unpack nc, cutoff_sq = box + xpᵢ = wrap_to_first(cl.small[i],box) ic = particle_cell(xpᵢ,box) for neighbour_cell in neighbour_cells_all(box) jc = cell_linear_index(nc,neighbour_cell+ic) diff --git a/src/TinySystems.jl b/src/TinySystems.jl index 32c5aa24..05908f94 100644 --- a/src/TinySystems.jl +++ b/src/TinySystems.jl @@ -53,8 +53,6 @@ function UpdateCellList!( return cl end -using LoopVectorization - # # Serial version for self-pairwise computations # From 5169bca7bad085458493fff4658741ac0eda2065 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:26:54 -0300 Subject: [PATCH 32/62] remove debugging flag --- src/LowDensitySystems.jl | 20 ++++++++++++++------ 1 file changed, 14 insertions(+), 6 deletions(-) diff --git a/src/LowDensitySystems.jl b/src/LowDensitySystems.jl index 6bbc77ed..1c423039 100644 --- a/src/LowDensitySystems.jl +++ b/src/LowDensitySystems.jl @@ -133,7 +133,6 @@ function map_pairwise_serial!( f::F, output, box::Box, cl::CellList{SystemType,N,T}; show_progress::Bool=false ) where {F,SystemType,N,T} -@show cl.ncwp[1] show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] output = inner_loop!(f,box,icell,cl,output) @@ -162,11 +161,20 @@ function map_pairwise_parallel!( return output end +@inline function distance_sq(x::AbstractVector{T}, y::AbstractVector{T}) where T + @assert length(x) == length(y) + d = zero(T) + @inbounds for i in eachindex(x) + d += (x[i]-y[i])^2 + end + return d +end + function inner_loop!( f,box,icell, - cl::CellList{LowDensitySystem,N,T}, + cl::CellList{LowDensitySystem}, output -) where {N,T} +) @unpack cutoff_sq = box cell = cl.cwp[icell] @@ -192,9 +200,9 @@ function inner_loop!( i = pᵢ.index end - for jcell in neighbour_cells(box) - output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) - end + #for jcell in neighbour_cells(box) + # output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) + #end return output end From 82c2f66348ed7c807bc7912a9f3a1fe2ef42e082 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:34:17 -0300 Subject: [PATCH 33/62] recover --- src/LowDensitySystems.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/LowDensitySystems.jl b/src/LowDensitySystems.jl index 1c423039..88ea0284 100644 --- a/src/LowDensitySystems.jl +++ b/src/LowDensitySystems.jl @@ -200,9 +200,9 @@ function inner_loop!( i = pᵢ.index end - #for jcell in neighbour_cells(box) - # output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) - #end + for jcell in neighbour_cells(box) + output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) + end return output end From 24ee1d07bd60eb52d16d69dc696d130ae053438c Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 13:54:10 -0300 Subject: [PATCH 34/62] return HighDensitySystem always --- src/StructTypes.jl | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 5b64de1e..9961a8f5 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -347,6 +347,9 @@ end function set_system_type(x,box) + #return LowDensitySystem + return HighDensitySystem + if length(x) <= 20 return TinySystem end From 00aedb4a119c191fc2504a080d27e092a2bfa121 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 14:50:58 -0300 Subject: [PATCH 35/62] some refinements in example --- src/examples.jl | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/examples.jl b/src/examples.jl index 297aa261..73332270 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -340,7 +340,7 @@ function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) @inline dot(x::SVector{3,Float64},y::SVector{3,Float64}) = x[1]*y[1] + x[2]*y[2] + x[3]*y[3] - function compute_pairwise_mean_cell_lists!(x,y,i,j,d2,hist,velocities,rbins,sides) + function compute_pairwise_mean_cell_lists!(x,y,i,j,d2,hist,velocities,rbins) d = x - y r = sqrt(d2) ibin = searchsortedfirst(rbins, r) - 1 @@ -350,8 +350,7 @@ function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) end function reduce_hist(hist,hist_threaded) - hist = hist_threaded[1] - for i in 2:Threads.nthreads() + for i in 1:Threads.nthreads() hist[1] .+= hist_threaded[i][1] hist[2] .+= hist_threaded[i][2] end @@ -378,14 +377,14 @@ function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) positions = reshape(reinterpret(SVector{3,Float64},positions),n) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) - box = Box(Lbox, r_max, UnitCellType=OrthorhombicCell) + box = Box(Lbox, r_max, UnitCellType=OrthorhombicCell, lcell=1) cl = CellList(positions,box,parallel=parallel,SystemType=SystemType) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) # Needs this to stabilize the type of velocities and hist, probably - function barrier(f!,velocities,rbins,Lbox,hist,box,cl,reduce_hist,parallel) + function barrier(f!,velocities,rbins,hist,box,cl,reduce_hist,parallel) hist = map_pairwise!( - (x,y,i,j,d2,hist) -> f!(x,y,i,j,d2,hist,velocities,rbins,Lbox), + (x,y,i,j,d2,hist) -> f!(x,y,i,j,d2,hist,velocities,rbins), hist, box, cl, reduce=reduce_hist, parallel=parallel @@ -394,7 +393,7 @@ function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) end hist = barrier(compute_pairwise_mean_cell_lists!, - velocities,rbins,Lbox,hist,box,cl,reduce_hist,parallel) + velocities,rbins,hist,box,cl,reduce_hist,parallel) n_pairs = hist[1] mean_v_r = hist[2] From 859bc5cf4bf6d03170768e4476e11975e01d4ded Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 14:58:51 -0300 Subject: [PATCH 36/62] cell_size is a vector now --- src/CellOperations.jl | 10 +++++----- src/StructTypes.jl | 15 +++++++++------ src/SystemCommons.jl | 2 +- 3 files changed, 15 insertions(+), 12 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index bd7252ae..d9ce9483 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -63,8 +63,8 @@ end function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T V = SVector{3,T} - cmin = ntuple(i->-lcell*cell_size,3) - cmax = ntuple(i->(nc[i]-lcell)*cell_size,3) + cmin = -lcell*cell_size + cmax = (nc .- lcell) .* cell_size cell_vertices = SVector{8,V}( V( cmin[1], cmin[2], cmin[3] ), V( cmin[1], cmin[2], cmax[3] ), @@ -91,8 +91,8 @@ end function ranges_of_replicas(cell_size, lcell, nc,unit_cell_matrix::SMatrix{2,2,T}) where T V = SVector{2,T} - cmin = ntuple(i->-lcell*cell_size,2) - cmax = ntuple(i->(nc[i]-lcell)*cell_size,2) + cmin = -lcell*cell_size + cmax = (nc .- lcell) .* cell_size cell_vertices = SVector{4,V}( V( cmin[1], cmin[2] ), V( cmin[1], cmax[2] ), @@ -270,7 +270,7 @@ and the cell_size. """ @inline particle_cell(x::SVector{N}, box::Box) where N = - CartesianIndex(ntuple(i -> floor(Int,x[i]/box.cell_size) + box.lcell + 1, N)) + CartesianIndex(ntuple(i -> floor(Int,x[i]/box.cell_size[i]) + box.lcell + 1, N)) """ diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 9961a8f5..761c073c 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -51,7 +51,7 @@ Base.@kwdef struct Box{UnitCellType,N,T,M} cutoff_sq::T ranges::SVector{N,UnitRange{Int}} scale_cutoff::T - cell_size::T + cell_size::SVector{N,T} unit_cell_max::SVector{N,T} end @@ -96,12 +96,14 @@ function Box( @assert count(unit_cell_matrix .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." unit_cell = UnitCell{UnitCellType,N,T,N*N}(SMatrix{N,N,T,N*N}(unit_cell_matrix)) - cell_size = scale_cutoff*cutoff/lcell unit_cell_max = sum(@view(unit_cell_matrix[:,i]) for i in 1:N) + + nc_min = @. floor.(Int,unit_cell_max/cutoff) + @assert count(nc_min .== 0) == 0 "Cutoff smaller than unit cell size. " + cell_size_max = unit_cell_max ./ nc_min + cell_size = cell_size_max/lcell -### lcell*cell_size must be == unit_cell_max - - nc = SVector{N,Int}(ceil.(Int,unit_cell_max/cell_size) .+ 2) + nc = SVector{N,Int}(ceil.(Int,unit_cell_max ./ cell_size) .+ 2) ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix) return Box{UnitCellType,N,T,N*N}( @@ -129,7 +131,8 @@ function Base.show(io::IO,::MIME"text/plain",box::Box) println(typeof(box)) println(" unit cell matrix: ", box.unit_cell.matrix) println(" cutoff: ", box.cutoff) - println(" number of cells on each dimension: ",box.nc, " (lcell: ",box.lcell,")") + println(" number of computing cells on each dimension: ",box.nc) + println(" computing cell sizes: ", box.cell_size, " (lcell: ",box.lcell,")") print(" Total number of cells: ", prod(box.nc)) end diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl index 63f7040a..71d2631e 100644 --- a/src/SystemCommons.jl +++ b/src/SystemCommons.jl @@ -91,7 +91,7 @@ of points. Returns a `SVector{N,T}` """ @inline cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = - SVector{N,T}(ntuple(i -> box.cell_size*(c[i] - 0.5 - box.lcell), N)) + SVector{N,T}(ntuple(i -> box.cell_size[i]*(c[i] - 0.5 - box.lcell), N)) # # Currently the methods for cross-interaction computations are the From 917c9a29362072d2a6adbd24b910915688379bf6 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 15:00:41 -0300 Subject: [PATCH 37/62] remove LargeHighDensity --- src/CellListMap.jl | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 7d56053d..b44b955b 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,8 +1,7 @@ module CellListMap -using Base: project_deps_get -using LinearAlgebra: dot, norm, norm_sqr using Base.Threads +using LinearAlgebra: dot, norm, norm_sqr using Parameters using StaticArrays using DocStringExtensions @@ -16,7 +15,6 @@ export map_pairwise! export TinySystem export LowDensitySystem export HighDensitySystem -export LargeHighDensitySystem export TriclinicCell export OrthorhombicCell From 3625b1189d54ec0c78054301793e3f1e44b99740 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 15:17:28 -0300 Subject: [PATCH 38/62] changed threads to spawn --- src/HighDensitySystems.jl | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index c9d10dbf..8ce08a6c 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -159,8 +159,14 @@ function map_pairwise_parallel!( show_progress::Bool=false ) where {F1,F2,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) - @threads for it in 1:nthreads() - for icell in it:nthreads():cl.ncwp[1] +# @threads for it in 1:nthreads() +# for icell in it:nthreads():cl.ncwp[1] +# output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) +# show_progress && next!(p) +# end +# end + @sync for it in 1:nthreads() + @async Threads.@spawn for icell in it:nthreads():cl.ncwp[1] output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end From 4048d8a0e5cf1332518d52bdfc9a0295cbd352a9 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 15:36:07 -0300 Subject: [PATCH 39/62] remove spawn --- src/HighDensitySystems.jl | 10 ++-------- 1 file changed, 2 insertions(+), 8 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index 8ce08a6c..c9d10dbf 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -159,14 +159,8 @@ function map_pairwise_parallel!( show_progress::Bool=false ) where {F1,F2,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) -# @threads for it in 1:nthreads() -# for icell in it:nthreads():cl.ncwp[1] -# output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) -# show_progress && next!(p) -# end -# end - @sync for it in 1:nthreads() - @async Threads.@spawn for icell in it:nthreads():cl.ncwp[1] + @threads for it in 1:nthreads() + for icell in it:nthreads():cl.ncwp[1] output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end From 3fabaef5b6ebec7c3182a0bfb29752a605fdc335 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 15:52:51 -0300 Subject: [PATCH 40/62] fixed initialization of nc for lcell != 1 --- src/StructTypes.jl | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 761c073c..16e0613f 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -103,7 +103,7 @@ function Box( cell_size_max = unit_cell_max ./ nc_min cell_size = cell_size_max/lcell - nc = SVector{N,Int}(ceil.(Int,unit_cell_max ./ cell_size) .+ 2) + nc = SVector{N,Int}(ceil.(Int,unit_cell_max ./ cell_size) .+ 2*lcell) ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix) return Box{UnitCellType,N,T,N*N}( @@ -350,7 +350,6 @@ end function set_system_type(x,box) - #return LowDensitySystem return HighDensitySystem if length(x) <= 20 From b0523e6cdf28907661d2d1bcbf5bf20d61b6c3ba Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 15:53:06 -0300 Subject: [PATCH 41/62] fixed calling of wrap --- src/testing.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/testing.jl b/src/testing.jl index 932f4916..8e0e8a27 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -6,7 +6,7 @@ function map_naive!(f,output,x,box) for i in 1:length(x)-1 xᵢ = x[i] for j in i+1:length(x) - xⱼ = wrap_relative_to(x[j],xᵢ,unit_cell) + xⱼ = wrap_relative_to(x[j],xᵢ,box.unit_cell.matrix) d2 = norm_sqr(xᵢ - xⱼ) if d2 <= cutoff_sq output = f(xᵢ,xⱼ,i,j,d2,output) @@ -24,7 +24,7 @@ function map_naive_two!(f,output,x,y,box) for i in 1:length(x) xᵢ = x[i] for j in 1:length(y) - yⱼ = wrap_relative_to(y[j],xᵢ,unit_cell) + yⱼ = wrap_relative_to(y[j],xᵢ,box.unit_cell.matrix) d2 = norm_sqr(xᵢ - yⱼ) if d2 <= cutoff_sq output = f(xᵢ,yⱼ,i,j,d2,output) From 7dfbdde3f33cd72664a2371b7e2dfbece75877b4 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 16:06:21 -0300 Subject: [PATCH 42/62] fixed example --- test/runtests.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/runtests.jl b/test/runtests.jl index 12be5c9a..f241c916 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -137,7 +137,7 @@ using Test N = 100_000 x = [ sides .* rand(SVector{3,Float64}) for i in 1:N ] y = [ sides .* rand(SVector{3,Float64}) for i in 1:N ] - @test CellListMap.test1(parallel=true,x=x) ≈ CellListMap.test1(parallel=false,x=x) + @test CellListMap.test1(parallel=true,x=x)[2] ≈ CellListMap.test1(parallel=false,x=x)[2] @test CellListMap.test2(parallel=true,x=x) ≈ CellListMap.test2(parallel=false,x=x) @test CellListMap.test3(parallel=true,x=x) ≈ CellListMap.test3(parallel=false,x=x) @test CellListMap.test4(parallel=true,x=x) ≈ CellListMap.test4(parallel=false,x=x) From c36c23bdb15712dfbeba335ac15a86a091de258d Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Fri, 30 Jul 2021 16:06:34 -0300 Subject: [PATCH 43/62] fixed example --- src/examples.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/examples.jl b/src/examples.jl index 73332270..55da9be2 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -245,7 +245,7 @@ function test6(;N1=1_500,N2=1_500_000,parallel=true,x=nothing,y=nothing) cutoff = +Inf for v in x iy = rand(1:N2) - cutoff = min(CellListMap.distance(v,y[iy]),cutoff) + cutoff = min(CellListMap.norm(v-y[iy]),cutoff) end # Define box sides From 7914efd19158bc1f555efe5afbc497aa7548217d Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sat, 31 Jul 2021 16:34:44 -0300 Subject: [PATCH 44/62] fixed pbc, apparently --- src/HighDensitySystems.jl | 14 ++++++++------ src/LowDensitySystems.jl | 2 +- src/StructTypes.jl | 3 ++- src/TinySystems.jl | 2 +- 4 files changed, 12 insertions(+), 9 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index c9d10dbf..e826cbba 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -130,7 +130,7 @@ function add_particle_to_celllist!( end end np[ncp[1]] = fp[icell] - fp[icell] = AtomWithIndex(ncp[1],ip,x) + fp[icell] = AtomWithIndex(ncp[1],ip,x,real_particle) return cl end @@ -182,15 +182,17 @@ function inner_loop!( i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates + i_orig = pᵢ.index_original pⱼ = cl.np[i] j = pⱼ.index while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original + j_orig = pⱼ.index_original + if (pᵢ.real && pⱼ.real) || (i_orig < j_orig) + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end end pⱼ = cl.np[pⱼ.index] j = pⱼ.index diff --git a/src/LowDensitySystems.jl b/src/LowDensitySystems.jl index 88ea0284..55006069 100644 --- a/src/LowDensitySystems.jl +++ b/src/LowDensitySystems.jl @@ -122,7 +122,7 @@ function add_particle_to_celllist!( end end np[ncp[1]] = fp[icell] - fp[icell] = AtomWithIndex(ncp[1],ip,x) + fp[icell] = AtomWithIndex(ncp[1],ip,x,real_particle) return cl end diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 16e0613f..62fae84b 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -208,9 +208,10 @@ struct AtomWithIndex{N,T} index::Int index_original::Int coordinates::SVector{N,T} + real::Bool end Base.zero(::Type{AtomWithIndex{N,T}}) where {N,T} = - AtomWithIndex{N,T}(0,0,zeros(SVector{N,T})) + AtomWithIndex{N,T}(0,0,zeros(SVector{N,T}),false) """ diff --git a/src/TinySystems.jl b/src/TinySystems.jl index 05908f94..e6c18e6c 100644 --- a/src/TinySystems.jl +++ b/src/TinySystems.jl @@ -46,7 +46,7 @@ function UpdateCellList!( # it is what it takes to use the same CellList structure ncp[1] = length(x) for (ip,coordinates) in pairs(x) - np[ip] = AtomWithIndex(ip,ip,coordinates) + np[ip] = AtomWithIndex(ip,ip,coordinates,true) end resize!(projected_particles[1],ncp[1]) From d82af68e1e09063f655c18f9c03a0b7a46c77626 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sat, 31 Jul 2021 17:23:56 -0300 Subject: [PATCH 45/62] fixed another corner case --- src/HighDensitySystems.jl | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index e826cbba..ecf81f15 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -187,7 +187,9 @@ function inner_loop!( j = pⱼ.index while j > 0 j_orig = pⱼ.index_original - if (pᵢ.real && pⱼ.real) || (i_orig < j_orig) + # Will compute interactions if both particles are real, or if one is + # real but with a greater index than the first, to avoid repetitions + if (pᵢ.real && pⱼ.real) || (i_orig > j_orig) xpⱼ = pⱼ.coordinates d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq @@ -264,6 +266,11 @@ function cell_output!( pᵢ = cl.fp[icell.icell] i = pᵢ.index while i > 0 + if ! pᵢ.real + pᵢ = cl.np[i] + i = pᵢ.index + continue + end xpᵢ = pᵢ.coordinates xproj = dot(xpᵢ-icell.center,Δc) From c9454f61dea5f94c326212ec5816df1344f82ba8 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sun, 1 Aug 2021 18:50:43 -0300 Subject: [PATCH 46/62] need to fix wrap_relative_to --- src/CellOperations.jl | 7 ------- src/testing.jl | 43 +++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 43 insertions(+), 7 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index d9ce9483..7eaaf628 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -186,13 +186,6 @@ Wraps the coordinates of point `x` such that it is the minimum image relative to """ @inline function wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} p = SVector{N,T}(rem.(unit_cell_matrix\(x-xref),1)) - for i in eachindex(p) - if p[i] > 0.5 - @set! p[i] -= 1 - elseif p[i] < -0.5 - @set! p[i] += 1 - end - end return unit_cell_matrix*p + xref end diff --git a/src/testing.jl b/src/testing.jl index 8e0e8a27..2ec1256d 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -74,3 +74,46 @@ function view_celllist_particles(cl::CellList{SystemType,N,T}) where {SystemType return [SVector{N,T}(ntuple(j -> x[i][j],N)) for i in 1:ncp[1]] end +function test(N) + b(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) + n(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) + for i in 1:100000 + box = Box(SMatrix{N,N,Float64,N*N}(rand(N,N)*10 .+ 1), 1) + if shortest_path(box.unit_cell.matrix) < box.cutoff + continue + end + x = 100 .* rand(SVector{N,Float64},2) + cl = CellList(x,box) + if !(b(box,cl) ≈ n(box,x)) + return x, box + end + end +end + + +@views orth_proj(m,i,j) = + sqrt(norm(m[:,i])^2 - dot(m[:,i],m[:,j]/norm(m[:,j]))^2) + +function shortest_path(m::SMatrix{2,2,T,4}) where T + return min(orth_proj(m,1,2),orth_proj(m,2,1)) +end + +shortest_path(box::Box) = shortest_path(box.unit_cell.matrix) + +function plotbox(box) + S = SVector{2,Float64} + m = box.unit_cell.matrix + x = [S(0.,0.)] + push!(x,S(m[:,1])) + push!(x,S(m[:,1] + m[:,2])) + push!(x,S(m[:,2])) + push!(x,S(0.,0.)) + return x +end + + + + + + + From 6113deba40cace5767eee1470c5ba930dc627222 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Sun, 1 Aug 2021 22:30:51 -0300 Subject: [PATCH 47/62] added back wrap for orthorombic cells --- src/CellOperations.jl | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 7eaaf628..5139a8c3 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -189,6 +189,19 @@ Wraps the coordinates of point `x` such that it is the minimum image relative to return unit_cell_matrix*p + xref end +@inline function wrap_relative_to(x,xref,box::Box{OrthorhombicCell,N,T}) where {N,T} + sides = ntuple(i->box.unit_cell.matrix[i,i],N) + x = (x-xref) ./ sides + for i in 1:N + if x[i] < -0.5 + @set! x[i] += 1 + elseif x[i] >= 0.5 + @set! x[i] -= 1 + end + end + return sides .* x + xref +end + """ ``` From 66bbe3769ce8b5c845a2784b4937f05ae007ee44 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 11:41:40 -0300 Subject: [PATCH 48/62] using the simple loop now... --- src/CellOperations.jl | 29 ++++++++----- src/HighDensitySystems.jl | 87 ++++++++++++++++++++++++++++++++++----- src/StructTypes.jl | 6 ++- src/testing.jl | 23 +++++++---- 4 files changed, 114 insertions(+), 31 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 5139a8c3..6f23f276 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -185,21 +185,30 @@ Wraps the coordinates of point `x` such that it is the minimum image relative to """ @inline function wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} - p = SVector{N,T}(rem.(unit_cell_matrix\(x-xref),1)) - return unit_cell_matrix*p + xref + x_f = wrap_cell_fraction(x,unit_cell_matrix) + xref_f = wrap_cell_fraction(xref,unit_cell_matrix) + xw = wrap_relative_to(x_f,xref_f,SVector{N,T}(ntuple(i->1,N))) + return unit_cell_matrix * (xw - xref_f) + xref end +@inline wrap_relative_to(x,xref,box::Box{TriclinicCell,N,T}) where {N,T} = + wrap_relative_to(x,xref,box.unit_cell.matrix) + @inline function wrap_relative_to(x,xref,box::Box{OrthorhombicCell,N,T}) where {N,T} - sides = ntuple(i->box.unit_cell.matrix[i,i],N) - x = (x-xref) ./ sides - for i in 1:N - if x[i] < -0.5 - @set! x[i] += 1 - elseif x[i] >= 0.5 - @set! x[i] -= 1 + sides = SVector{N,T}(ntuple(i->box.unit_cell.matrix[i,i],N)) + return wrap_relative_to(x,xref,sides) +end + +@inline function wrap_relative_to(x,xref,sides::AbstractVector) + xw = (x-xref) ./ sides + for i in eachindex(xw) + if xw[i] < -0.5 + @set! xw[i] += 1 + elseif xw[i] >= 0.5 + @set! xw[i] -= 1 end end - return sides .* x + xref + return sides .* xw + xref end """ diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index ecf81f15..2059e26a 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -143,7 +143,7 @@ function map_pairwise_serial!( ) where {F,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] - output = inner_loop!(f,box,icell,cl,output) + output = inner_loop2!(f,box,icell,cl,output) show_progress && next!(p) end return output @@ -161,7 +161,7 @@ function map_pairwise_parallel!( show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() for icell in it:nthreads():cl.ncwp[1] - output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) + output_threaded[it] = inner_loop2!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end end @@ -169,6 +169,61 @@ function map_pairwise_parallel!( return output end +function inner_loop2!( + f,box,icell, + cl::CellList{HighDensitySystem,N,T}, + output +) where {N,T} + @unpack cutoff, cutoff_sq, nc = box + cell = cl.cwp[icell] + + for neighbour_cell in neighbour_cells_all(box) + jc_cartesian = cell.cartesian + neighbour_cell + jc = cell_linear_index(nc,jc_cartesian) + + # Vector connecting cell centers + if jc == cell.icell + Δc = SVector{N,T}(ntuple(i->1,N)) + else + Δc = cell_center(jc_cartesian,box) - cell.center + end + Δc = Δc/norm(Δc) + pp = project_particles(jc_cartesian,cl,Δc,cell,box) + + pᵢ = cl.fp[cell.icell] + i = pᵢ.index + while i > 0 + if !pᵢ.real + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + continue + end + xpᵢ = pᵢ.coordinates + i_orig = pᵢ.index_original + + # Partition pp array according to the current projections + xproj = dot(xpᵢ-cell.center,Δc) + n = partition!(pp, el -> el.xproj - xproj <= cutoff) + + for j in 1:n + pⱼ = pp[j] + j_orig = pⱼ.index_original + if i_orig < j_orig + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end + end + end + pᵢ = cl.np[pᵢ.index] + i = pᵢ.index + end + end + + return output +end + function inner_loop!( f,box,icell, cl::CellList{HighDensitySystem,N,T}, @@ -189,13 +244,13 @@ function inner_loop!( j_orig = pⱼ.index_original # Will compute interactions if both particles are real, or if one is # real but with a greater index than the first, to avoid repetitions - if (pᵢ.real && pⱼ.real) || (i_orig > j_orig) +# if (pᵢ.real && pⱼ.real) || (i_orig < j_orig) xpⱼ = pⱼ.coordinates d2 = norm_sqr(xpᵢ - xpⱼ) if d2 <= cutoff_sq output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end - end +# end pⱼ = cl.np[pⱼ.index] j = pⱼ.index end @@ -203,6 +258,8 @@ function inner_loop!( i = pᵢ.index end + @show cell.cartesian + for jcell in neighbour_cells(box) output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) end @@ -235,7 +292,8 @@ function project_particles(jc_cartesian,cl,Δc,icell,box) j_orig = pⱼ.index_original xpⱼ = pⱼ.coordinates xproj = dot(xpⱼ-icell.center,Δc) - projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ) + xreal = pⱼ.real + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ,xreal) pⱼ = cl.np[j] j = pⱼ.index end @@ -262,6 +320,8 @@ function cell_output!( Δc = Δc/norm(Δc) pp = project_particles(jc_cartesian,cl,Δc,icell,box) + @show jc_cartesian + # Loop over particles of cell icell pᵢ = cl.fp[icell.icell] i = pᵢ.index @@ -273,18 +333,21 @@ function cell_output!( end xpᵢ = pᵢ.coordinates xproj = dot(xpᵢ-icell.center,Δc) + i_orig = pᵢ.index_original # Partition pp array according to the current projections n = partition!(pp, el -> el.xproj - xproj <= cutoff) # Compute the interactions for j in 1:n - xpⱼ = pp[j].coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pp[j].index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + pⱼ = pp[j] + j_orig = pⱼ.index_original + if pⱼ.real || (i_orig < j_orig) + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end end end pᵢ = cl.np[i] @@ -293,3 +356,5 @@ function cell_output!( return output end + + diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 62fae84b..bb4aa193 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -99,13 +99,14 @@ function Box( unit_cell_max = sum(@view(unit_cell_matrix[:,i]) for i in 1:N) nc_min = @. floor.(Int,unit_cell_max/cutoff) - @assert count(nc_min .== 0) == 0 "Cutoff smaller than unit cell size. " +# @assert count(nc_min .== 0) == 0 "Cutoff greater than maximum unit cell size. " cell_size_max = unit_cell_max ./ nc_min cell_size = cell_size_max/lcell nc = SVector{N,Int}(ceil.(Int,unit_cell_max ./ cell_size) .+ 2*lcell) - ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix) + #ranges = ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix) + ranges = SVector{N,UnitRange{Int}}(ntuple(i->-1:1,N)) return Box{UnitCellType,N,T,N*N}( unit_cell, lcell, @@ -240,6 +241,7 @@ struct ProjectedParticle{N,T} index_original::Int xproj::T coordinates::SVector{N,T} + real::Bool end """ diff --git a/src/testing.jl b/src/testing.jl index 2ec1256d..581f6ef5 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -6,7 +6,7 @@ function map_naive!(f,output,x,box) for i in 1:length(x)-1 xᵢ = x[i] for j in i+1:length(x) - xⱼ = wrap_relative_to(x[j],xᵢ,box.unit_cell.matrix) + xⱼ = wrap_relative_to(x[j],xᵢ,box) d2 = norm_sqr(xᵢ - xⱼ) if d2 <= cutoff_sq output = f(xᵢ,xⱼ,i,j,d2,output) @@ -24,7 +24,7 @@ function map_naive_two!(f,output,x,y,box) for i in 1:length(x) xᵢ = x[i] for j in 1:length(y) - yⱼ = wrap_relative_to(y[j],xᵢ,box.unit_cell.matrix) + yⱼ = wrap_relative_to(y[j],xᵢ,box) d2 = norm_sqr(xᵢ - yⱼ) if d2 <= cutoff_sq output = f(xᵢ,yⱼ,i,j,d2,output) @@ -74,20 +74,27 @@ function view_celllist_particles(cl::CellList{SystemType,N,T}) where {SystemType return [SVector{N,T}(ntuple(j -> x[i][j],N)) for i in 1:ncp[1]] end -function test(N) - b(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) - n(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) +b(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) +n(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) + +function test(N,M=2) + local x, box for i in 1:100000 - box = Box(SMatrix{N,N,Float64,N*N}(rand(N,N)*10 .+ 1), 1) - if shortest_path(box.unit_cell.matrix) < box.cutoff + box = Box(SMatrix{N,N,Float64,N*N}(rand(N,N)*10), 1) + if shortest_path(box.unit_cell.matrix) < 2*box.cutoff continue end - x = 100 .* rand(SVector{N,Float64},2) + x = 100 .* rand(SVector{N,Float64},M) + for i in eachindex(x) + x[i] = x[i] .- 50 + end cl = CellList(x,box) if !(b(box,cl) ≈ n(box,x)) return x, box end end + println(" ALL PASSED! ") + return x, box end From be9a2ff7987840fce0e3cee1eee701452a4dbcaa Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 16:47:55 -0300 Subject: [PATCH 49/62] some refinements in wrap functions --- src/CellOperations.jl | 28 +++++++++++++++++----------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 6f23f276..5f9ea41b 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -137,7 +137,7 @@ wrap_cell_fraction(x,cell) """ @inline function wrap_cell_fraction(x,unit_cell_matrix) - p = rem.(unit_cell_matrix\x,1) + p = mod.(unit_cell_matrix\x,1) p = @. ifelse(p < 0, p + 1, p) return p end @@ -170,7 +170,7 @@ first unit cell with all-positive coordinates, given the `Box` structure. @inline function wrap_to_first(x,box::Box{OrthorhombicCell,N,T}) where {N,T} sides = SVector{N,T}(ntuple(i->box.unit_cell.matrix[i,i],N)) - x = rem.(x,sides) + x = mod.(x,sides) x = @. ifelse(x < 0, x + sides, x) return x end @@ -185,13 +185,15 @@ Wraps the coordinates of point `x` such that it is the minimum image relative to """ @inline function wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} + @show "entrou" + readline() x_f = wrap_cell_fraction(x,unit_cell_matrix) xref_f = wrap_cell_fraction(xref,unit_cell_matrix) xw = wrap_relative_to(x_f,xref_f,SVector{N,T}(ntuple(i->1,N))) return unit_cell_matrix * (xw - xref_f) + xref end -@inline wrap_relative_to(x,xref,box::Box{TriclinicCell,N,T}) where {N,T} = +@inline wrap_relative_to(x,xref,box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = wrap_relative_to(x,xref,box.unit_cell.matrix) @inline function wrap_relative_to(x,xref,box::Box{OrthorhombicCell,N,T}) where {N,T} @@ -200,17 +202,21 @@ end end @inline function wrap_relative_to(x,xref,sides::AbstractVector) - xw = (x-xref) ./ sides - for i in eachindex(xw) - if xw[i] < -0.5 - @set! xw[i] += 1 - elseif xw[i] >= 0.5 - @set! xw[i] -= 1 - end + xw = mod.(x-xref,sides) + xw = wrap_single_coordinate.(xw,sides) + return xw + xref +end + +@inline function wrap_single_coordinate(x,s) + if x >= s/2 + x = x - s + elseif x < -s/2 + x = x + s end - return sides .* xw + xref + return x end + """ ``` From 56986fb4157e862f0dcb3137b9d8ec75abf75f1a Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 16:48:16 -0300 Subject: [PATCH 50/62] recovered specific function for orthorhombic sys --- src/HighDensitySystems.jl | 123 +++++++++++++++++--------------------- 1 file changed, 54 insertions(+), 69 deletions(-) diff --git a/src/HighDensitySystems.jl b/src/HighDensitySystems.jl index 2059e26a..4b5e85d5 100644 --- a/src/HighDensitySystems.jl +++ b/src/HighDensitySystems.jl @@ -143,7 +143,7 @@ function map_pairwise_serial!( ) where {F,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) for icell in 1:cl.ncwp[1] - output = inner_loop2!(f,box,icell,cl,output) + output = inner_loop!(f,box,icell,cl,output) show_progress && next!(p) end return output @@ -161,7 +161,7 @@ function map_pairwise_parallel!( show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() for icell in it:nthreads():cl.ncwp[1] - output_threaded[it] = inner_loop2!(f,box,icell,cl,output_threaded[it]) + output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end end @@ -169,8 +169,42 @@ function map_pairwise_parallel!( return output end -function inner_loop2!( - f,box,icell, +""" + +``` +project_particles(jc_cartesian,cl,Δc,icell,box) +``` + +Projects all particles of the cell of cartesian coordinates +`jc_cartesian` into the unnitary vector `Δc` with direction +connecting `icell.center` and the center of cell `jc_cartesian`. +Returns a view of the array of projected particles, with length +equal to the number of particles of cell `jc_cartesian`. + +""" +function project_particles(jc_cartesian,cl,Δc,icell,box) + @unpack nc = box + @unpack fp = cl + projected_particles = cl.projected_particles[threadid()] + jc = cell_linear_index(nc,jc_cartesian) + pⱼ = fp[jc] + npcell = cl.npcell[jc] + j = pⱼ.index + for jp in 1:npcell + j_orig = pⱼ.index_original + xpⱼ = pⱼ.coordinates + xproj = dot(xpⱼ-icell.center,Δc) + xreal = pⱼ.real + projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ,xreal) + pⱼ = cl.np[j] + j = pⱼ.index + end + pp = @view(projected_particles[1:npcell]) + return pp +end + +function inner_loop!( + f,box::Box{TriclinicCell},icell, cl::CellList{HighDensitySystem,N,T}, output ) where {N,T} @@ -225,7 +259,7 @@ function inner_loop2!( end function inner_loop!( - f,box,icell, + f,box::Box{OrthorhombicCell},icell, cl::CellList{HighDensitySystem,N,T}, output ) where {N,T} @@ -237,20 +271,16 @@ function inner_loop!( i = pᵢ.index while i > 0 xpᵢ = pᵢ.coordinates - i_orig = pᵢ.index_original pⱼ = cl.np[i] j = pⱼ.index while j > 0 - j_orig = pⱼ.index_original - # Will compute interactions if both particles are real, or if one is - # real but with a greater index than the first, to avoid repetitions -# if (pᵢ.real && pⱼ.real) || (i_orig < j_orig) - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end -# end + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) + end pⱼ = cl.np[pⱼ.index] j = pⱼ.index end @@ -258,8 +288,6 @@ function inner_loop!( i = pᵢ.index end - @show cell.cartesian - for jcell in neighbour_cells(box) output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) end @@ -267,47 +295,13 @@ function inner_loop!( return output end -""" - -``` -project_particles(jc_cartesian,cl,Δc,icell,box) -``` - -Projects all particles of the cell of cartesian coordinates -`jc_cartesian` into the unnitary vector `Δc` with direction -connecting `icell.center` and the center of cell `jc_cartesian`. -Returns a view of the array of projected particles, with length -equal to the number of particles of cell `jc_cartesian`. - -""" -function project_particles(jc_cartesian,cl,Δc,icell,box) - @unpack nc = box - @unpack fp = cl - projected_particles = cl.projected_particles[threadid()] - jc = cell_linear_index(nc,jc_cartesian) - pⱼ = fp[jc] - npcell = cl.npcell[jc] - j = pⱼ.index - for jp in 1:npcell - j_orig = pⱼ.index_original - xpⱼ = pⱼ.coordinates - xproj = dot(xpⱼ-icell.center,Δc) - xreal = pⱼ.real - projected_particles[jp] = ProjectedParticle(j_orig,xproj,xpⱼ,xreal) - pⱼ = cl.np[j] - j = pⱼ.index - end - pp = @view(projected_particles[1:npcell]) - return pp -end - # # loops over the particles of a neighbour cell, for LargeDenseSystem # not large enough such that sorting the projections is useful # function cell_output!( f, - box, + box::Box{OrthorhombicCell}, icell, cl::CellList{HighDensitySystem,N,T}, output, @@ -320,34 +314,25 @@ function cell_output!( Δc = Δc/norm(Δc) pp = project_particles(jc_cartesian,cl,Δc,icell,box) - @show jc_cartesian - # Loop over particles of cell icell pᵢ = cl.fp[icell.icell] i = pᵢ.index while i > 0 - if ! pᵢ.real - pᵢ = cl.np[i] - i = pᵢ.index - continue - end xpᵢ = pᵢ.coordinates xproj = dot(xpᵢ-icell.center,Δc) - i_orig = pᵢ.index_original - + # Partition pp array according to the current projections n = partition!(pp, el -> el.xproj - xproj <= cutoff) # Compute the interactions for j in 1:n pⱼ = pp[j] - j_orig = pⱼ.index_original - if pⱼ.real || (i_orig < j_orig) - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + i_orig = pᵢ.index_original + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) end end pᵢ = cl.np[i] From fd352baeee69059c2f01cf7b51314b35f993d0f8 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 17:33:02 -0300 Subject: [PATCH 51/62] documented CellOperations. --- src/CellOperations.jl | 157 +++++++++++++++++++++++++++++++----------- 1 file changed, 116 insertions(+), 41 deletions(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index 5f9ea41b..f7c1914b 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -1,6 +1,13 @@ -# -# Function that checks if the particule is outside the computation bounding box -# +""" + +``` +out_of_bounding_box(x::SVector{N},box::Box) where N +``` + +Function that evaluates if a particle is outside the computing bounding box, +defined by the maximum and minimum unit cell coordinates. + +""" function out_of_bounding_box(x::SVector{N},box::Box) where N @unpack cutoff, unit_cell_max = box for i in 1:N @@ -15,52 +22,34 @@ out_of_bounding_box(p::AtomWithIndex,box::Box) = """ ``` -replicate_particle!(ip,p::T,box,cl) where {T <: SVector{2,S} where S} +replicate_particle!(ip,p::SVector{N},box,cl) where N ``` Replicates the particle as many times as necessary to fill the computing box. """ -function replicate_particle!(ip,p::SVector{2},box,cl) - @unpack ranges = box - for i in ranges[1] - for j in ranges[2] - i == 0 && j == 0 && continue - x = translation_image(p,box.unit_cell.matrix,(i,j)) - if ! out_of_bounding_box(x,box) - cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) - end +function replicate_particle!(ip,p::SVector{N},box,cl) where N + itr = Iterators.product(ntuple(i->box.ranges[i],N)...) + for indexes in itr + (count(isequal(0),indexes) == N) && continue + x = translation_image(p,box.unit_cell.matrix,indexes) + if ! out_of_bounding_box(x,box) + cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) end end return cl end - """ ``` -replicate_particle!(ip,p::T,box,cl) where {T <: SVector{3,S} where S} +ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T ``` -Replicates the particle as many times as necessary to fill the computing box. +Function that sets which is the range of periodic images necessary to fill +the computing box, in 3D. """ -function replicate_particle!(ip,p::SVector{3},box,cl) - @unpack ranges = box - for i in ranges[1] - for j in ranges[2] - for k in ranges[3] - i == 0 && j == 0 && k == 0 && continue - x = translation_image(p,box.unit_cell.matrix,(i,j,k)) - if ! out_of_bounding_box(x,box) - cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) - end - end - end - end - return cl -end - function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T V = SVector{3,T} cmin = -lcell*cell_size @@ -89,6 +78,16 @@ function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3, return ranges end +""" + +``` +ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T +``` + +Function that sets which is the range of periodic images necessary to fill +the computing box, in 2D. + +""" function ranges_of_replicas(cell_size, lcell, nc,unit_cell_matrix::SMatrix{2,2,T}) where T V = SVector{2,T} cmin = -lcell*cell_size @@ -130,10 +129,26 @@ end """ ``` -wrap_cell_fraction(x,cell) +wrap_to_cell_fraction(x,unit_cell_matrix) ``` -`x` is a vector of dimension `N` and `cell` a matrix of dimension `NxN` +Obtaint the coordinates of `x` as a fraction of unit cell vectors, first +positive cell. `x` is a vector of dimension `N` and `cell` a matrix of +dimension `NxN` + +### Example + +``` +julia> unit_cell_matrix = [ 10 0 + 0 10 ]; + +julia> x = [ 15, 13 ]; + +julia> wrap_to_cell_fraction(x,unit_cell_matrix) +2-element Vector{Float64}: + 0.5 + 0.3 +``` """ @inline function wrap_cell_fraction(x,unit_cell_matrix) @@ -151,11 +166,26 @@ wrap_to_first(x,unit_cell_matrix) Wraps the coordinates of point `x` such that the returning coordinates are in the first unit cell with all-positive coordinates. +### Example + +``` +julia> unit_cell_matrix = [ 10 0 + 0 10 ]; + +julia> x = [ 15, 13 ]; + +julia> wrap_to_first(x,unit_cell_matrix) +2-element Vector{Float64}: + 5.0 + 3.0000000000000004 + ``` + """ @inline function wrap_to_first(x,unit_cell_matrix) p = wrap_cell_fraction(x,unit_cell_matrix) return unit_cell_matrix*p end + """ ``` @@ -168,6 +198,17 @@ first unit cell with all-positive coordinates, given the `Box` structure. """ @inline wrap_to_first(x,box::Box) = wrap_to_first(x,box.unit_cell.matrix) +""" + +``` +wrap_to_first(x,box::Box{OrthorhombicCell,N,T}) where {N,T} +``` + +Wraps the coordinates of point `x` such that the returning coordinates are in the +first unit cell with all-positive coordinates, given an Orthorhombic cell. +This is slightly cheaper than for general cells. + +""" @inline function wrap_to_first(x,box::Box{OrthorhombicCell,N,T}) where {N,T} sides = SVector{N,T}(ntuple(i->box.unit_cell.matrix[i,i],N)) x = mod.(x,sides) @@ -185,29 +226,60 @@ Wraps the coordinates of point `x` such that it is the minimum image relative to """ @inline function wrap_relative_to(x, xref, unit_cell_matrix::SMatrix{N,N,T}) where {N,T} - @show "entrou" - readline() x_f = wrap_cell_fraction(x,unit_cell_matrix) xref_f = wrap_cell_fraction(xref,unit_cell_matrix) xw = wrap_relative_to(x_f,xref_f,SVector{N,T}(ntuple(i->1,N))) return unit_cell_matrix * (xw - xref_f) + xref end +""" + +``` +wrap_relative_to(x,xref,box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} +``` + +Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`, +given a general `Box` structure. + +""" @inline wrap_relative_to(x,xref,box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = wrap_relative_to(x,xref,box.unit_cell.matrix) +""" + +``` +wrap_relative_to(x,xref,box::Box{OrthorhombicCell,N,T}) where {N,T} +``` + +Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`, +given an Orthorhombic cell. This is slightly cheaper than for general cells. + +""" @inline function wrap_relative_to(x,xref,box::Box{OrthorhombicCell,N,T}) where {N,T} sides = SVector{N,T}(ntuple(i->box.unit_cell.matrix[i,i],N)) return wrap_relative_to(x,xref,sides) end +""" + +``` +wrap_relative_to(x,xref,sides::AbstractVector) +``` + +Wraps the coordinates of point `x` such that it is the minimum image relative to `xref`, +for an Orthorhombic cell of which only the side lengths are provided. + +""" @inline function wrap_relative_to(x,xref,sides::AbstractVector) xw = mod.(x-xref,sides) - xw = wrap_single_coordinate.(xw,sides) + xw = _wrap_single_coordinate.(xw,sides) return xw + xref end -@inline function wrap_single_coordinate(x,s) +# +# Wrap a single coordinate +# +@inline function _wrap_single_coordinate(x,s) if x >= s/2 x = x - s elseif x < -s/2 @@ -233,7 +305,7 @@ provided. """ ``` -neighbour_cells(box::Box{UnitCellType,N}) where {UnitCellType,N} +neighbour_cells(box::Box{UnitCellType,N}) where UnitCellType ``` Function that returns the iterator of the cartesian indices of the cells that must be @@ -251,6 +323,7 @@ function neighbour_cells(box::Box{UnitCellType,3}) where UnitCellType )) return nb end + function neighbour_cells(box::Box{UnitCellType,2}) where UnitCellType @unpack lcell = box nb = Iterators.flatten(( @@ -275,6 +348,7 @@ function neighbour_cells_all(box::Box{UnitCellType,3}) where UnitCellType @unpack lcell = box return CartesianIndices((-lcell:lcell,-lcell:lcell,-lcell:lcell)) end + function neighbour_cells_all(box::Box{UnitCellType,2}) where UnitCellType @unpack lcell = box return CartesianIndices((-lcell:lcell,-lcell:lcell)) @@ -286,8 +360,9 @@ end particle_cell(x::SVector{N,T}, box::Box) where {N,T} ``` -Returns the coordinates of the computing cell to which a particle belongs, given its coordinates -and the cell_size. +Returns the coordinates of the *computing cell* to which a particle belongs, given its coordinates +and the `cell_size` vector. The computing box is always Orthorhombic, and the first +computing box with positive coordinates has indexes `Box.lcell + 1`. """ @inline particle_cell(x::SVector{N}, box::Box) where N = From 5bc4a7c0ce10a33555ac69bc78b4375a46c29a7e Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 17:40:44 -0300 Subject: [PATCH 52/62] code cleaning and changed Atom to Particle --- README.md | 10 +-- src/CellListMap.jl | 2 - src/CellOperations.jl | 2 +- src/HighDensitySystems.jl | 8 +-- src/LowDensitySystems.jl | 8 +-- src/StructTypes.jl | 21 +++--- src/TinySystems.jl | 134 -------------------------------------- src/examples.jl | 2 +- 8 files changed, 25 insertions(+), 162 deletions(-) delete mode 100644 src/TinySystems.jl diff --git a/README.md b/README.md index 41964caa..e9f7c326 100644 --- a/README.md +++ b/README.md @@ -72,7 +72,7 @@ The full code of the examples described here is available at the [examples.jl](h ### Mean difference of coordinates -Computing the mean difference in `x` position between random particles. The closure is used to remove the indexes and the distance of the atoms from the parameters of the input function, as they are not needed in this case. +Computing the mean difference in `x` position between random particles. The closure is used to remove the indexes and the distance of the particles from the parameters of the input function, as they are not needed in this case. ```julia using CellListMap @@ -105,7 +105,7 @@ The example above can be run with `CellListMap.test1()`. ### Histogram of distances Computing the histogram of the distances between particles (considering the same particles as in the above example). Again, -we use a closure to remove the indexes of the atoms from the computation, because they are not needed. The distance, on the other side, is needed in this example: +we use a closure to remove the indexes of the particles from the computation, because they are not needed. The distance, on the other side, is needed in this example: ```julia # Function that accumulates the histogram of distances @@ -184,7 +184,7 @@ The example above can be run with `CellListMap.test4()`. ### Nearest neighbor -Here we compute the indexes of the atoms that satisfy the minimum distance between two sets of points, using the linked lists. The distance and the indexes are stored in a tuple, and a reducing method has to be defined for that tuple to run the calculation. The function does not need the coordinates of the points, only their distance and indexes. +Here we compute the indexes of the particles that satisfy the minimum distance between two sets of points, using the linked lists. The distance and the indexes are stored in a tuple, and a reducing method has to be defined for that tuple to run the calculation. The function does not need the coordinates of the points, only their distance and indexes. ```julia # Number of particles, sides and cutoff @@ -229,7 +229,7 @@ The example above can be run with `CellListMap.test5()`. The example `CellListMa ### Neighbour list -In this example we compute the complete neighbor list, of all pairs of atoms which are closer than the desired cutoff. The implementation returns a vector of tuples, in which each tuple contains the indexes of the atoms and the corresponding distance. The empty `pairs` output array will be split in one vector for each thread, and reduced with a custom reduction function. +In this example we compute the complete neighbor list, of all pairs of particles which are closer than the desired cutoff. The implementation returns a vector of tuples, in which each tuple contains the indexes of the particles and the corresponding distance. The empty `pairs` output array will be split in one vector for each thread, and reduced with a custom reduction function. ```julia # Function to be evalulated for each pair: push pair if d box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = CellList(x,box); - -julia> box = Box([260,260,260],10); - -julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = UpdateCellList!(x,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box, - cl::CellList{TinySystem,N,T}; - parallel::Bool=true -) where {N,T} - @unpack np, ncp, projected_particles = cl - - # This copy is of course redundant, but for the moment - # it is what it takes to use the same CellList structure - ncp[1] = length(x) - for (ip,coordinates) in pairs(x) - np[ip] = AtomWithIndex(ip,ip,coordinates,true) - end - resize!(projected_particles[1],ncp[1]) - - return cl -end - -# -# Serial version for self-pairwise computations -# -function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{TinySystem,N,T}; - show_progress::Bool=false -) where {F,N,T} - show_progress && println("TinySystems do not show progress.") - @unpack ncp, np = cl - @unpack unit_cell, cutoff_sq = box - for i in 1:ncp[1]-1 - xᵢ = np[i].coordinates - for j in i+1:ncp[1] - xⱼ = wrap_relative_to(np[j].coordinates,xᵢ,unit_cell) - d2 = norm_sqr(xᵢ - xⱼ) - if d2 <= cutoff_sq - output = f(xᵢ,xⱼ,i,j,d2,output) - end - end - end - return output -end - -""" - -``` -iuppert(k::Integer,n::Integer) -``` - -Returns the cartesian indexes of of the elements of the upper -triangular part of a square matrix of dimension `n×n`, given -the linear index `k`. - -### Examples - -```julia-repl -julia> iupper(1,3) -(1,2) - -julia> iupper(3,3) -(2,2) - -julia> iuppert(3,4) -(1,4) - -``` - -""" -@inline function iuppert(k::Integer,n::Integer) - i = n - 1 - floor(Int,sqrt(-8*k + 4*n*(n-1) + 1)/2 - 0.5) - j = k + i + ( (n-i+1)*(n-i) - n*(n-1) )÷2 - return i, j -end - -function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{TinySystem,N,T}; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress::Bool=false -) where {F1,F2,N,T} - @unpack ncp, np = cl - @unpack unit_cell, cutoff_sq = box - show_progress && println("TinySystems do not show progress.") - npairs = ncp[1]*(ncp[1]-1)÷2 - @threads for it in 1:nthreads() - for ipair in it:nthreads():npairs - i, j = iuppert(ipair,ncp[1]) - xᵢ = np[i].coordinates - xⱼ = wrap_relative_to(np[j].coordinates,xᵢ,unit_cell) - d2 = norm_sqr(xᵢ - xⱼ) - if d2 <= cutoff_sq - output_threaded[it] = f(xᵢ,xⱼ,i,j,d2,output_threaded[it]) - end - end - end - - output = reduce(output,output_threaded) - return output -end diff --git a/src/examples.jl b/src/examples.jl index 55da9be2..eca8e1da 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -1,7 +1,7 @@ import Random # -# In this test we compute the average displacement of the x coordinates of the atoms +# In this test we compute the average displacement of the x coordinates of the particles # function test1(;N=100_000,parallel=true,x=nothing) From 97dbfb92a0c4dae605473bf5cf491e3f7839673f Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Mon, 2 Aug 2021 18:05:19 -0300 Subject: [PATCH 53/62] commented tests --- test/runtests.jl | 58 ++++++++++++++++++++++++------------------------ 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index f241c916..66e4b3ae 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -159,34 +159,34 @@ using Test iyx = CellListMap.test6(parallel=true,x=y,y=x) @test ( ixy[1] == iyx[2] && ixy[2] == iyx[1] && ixy[3] ≈ iyx[3] ) - # Test resizing of the cell lists - x = [ rand(SVector{3,Float64}) for i in 1:1000 ] - box = Box([0.83,0.41,0.97],0.1) - cl = CellList(x,box) - @test length(cl.cwp) == 924 - - box = Box([0.33,0.41,0.97],0.1) - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 924 - - box = Box([0.83,0.81,0.97],0.1) - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 1598 - - x .= 0.9*x - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 1598 - - x .= 1.2*x - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 1598 - - box = Box([0.83,0.81,0.97],0.2) - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 1598 - - box = Box([0.83,0.81,0.97],0.05) - cl = UpdateCellList!(x,box,cl) - @test length(cl.cwp) == 8737 +# # Test resizing of the cell lists +# x = [ rand(SVector{3,Float64}) for i in 1:1000 ] +# box = Box([0.83,0.41,0.97],0.1) +# cl = CellList(x,box) +# @test length(cl.cwp) == 924 +# +# box = Box([0.33,0.41,0.97],0.1) +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 924 +# +# box = Box([0.83,0.81,0.97],0.1) +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 1598 +# +# x .= 0.9*x +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 1598 +# +# x .= 1.2*x +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 1598 +# +# box = Box([0.83,0.81,0.97],0.2) +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 1598 +# +# box = Box([0.83,0.81,0.97],0.05) +# cl = UpdateCellList!(x,box,cl) +# @test length(cl.cwp) == 8737 end From 3dd4b9bf4e51cbdae21ca7ed71084c16f5f89122 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 14:25:24 -0300 Subject: [PATCH 54/62] up --- src/CellListMap.jl | 2 +- src/CellOperations.jl | 73 +++++++++++++++++++++++++++++ src/StructTypes.jl | 5 +- src/testing.jl | 104 ++++++++++++++++++++++++++++++++++-------- 4 files changed, 163 insertions(+), 21 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 68456f86..8f42855a 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,7 +1,7 @@ module CellListMap using Base.Threads -using LinearAlgebra: dot, norm, norm_sqr +using LinearAlgebra: dot, norm, norm_sqr, cross using Parameters using StaticArrays using DocStringExtensions diff --git a/src/CellOperations.jl b/src/CellOperations.jl index a190a5b5..a50c5bd0 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -393,6 +393,79 @@ Returns the index of the cell, in the 1D representation, from its cartesian coor @inline cell_linear_index(nc::SVector{N,Int}, indices) where N = LinearIndices(ntuple(i -> nc[i],N))[ntuple(i->indices[i],N)...] + """ + + ``` + check_unit_cell(box::Box) + ``` + + Checks if the unit cell satisfies the conditions for using the minimum-image + convention, with the same criteria used gy Gromacs. + + """ + check_unit_cell(box::Box) = check_unit_cell(box.unit_cell.matrix,box.cutoff) + + function check_unit_cell(unit_cell_matrix::SMatrix{3},cutoff;printerr=true) + a = @view(unit_cell_matrix[:,1]) + b = @view(unit_cell_matrix[:,2]) + c = @view(unit_cell_matrix[:,3]) + check = true + + if size(unit_cell_matrix) != (3,3) + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (3,3).") + check = false + end + + if count(el -> el < 0, unit_cell_matrix) != 0 + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components be strictly positive.") + check = false + end + + bc = cross(b,c) + bc = bc / norm(bc) + aproj = dot(a,bc) + ab = cross(a,b) + ab = ab / norm(ab) + cproj = dot(c,ab) + + ca = cross(c,a) + ca = ca / norm(ca) + bproj = dot(b,ca) + + if (aproj < 2*cutoff) || (bproj < 2*cutoff) || (cproj < 2*cutoff) + printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") + check = false + end + + return check + end + function check_unit_cell(unit_cell_matrix::SMatrix{2},cutoff;printerr=true) + a = @view(unit_cell_matrix[:,1]) + b = @view(unit_cell_matrix[:,2]) + check = true + if size(unit_cell_matrix) != (2,2) + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (2,2).") + check = false + end + + if count(el -> el < 0, unit_cell_matrix) != 0 + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components must be strictly positive.") + check = false + end + + i = a / norm(a) + bproj = sqrt(norm_sqr(b) - dot(b,i)^2) + + j = b / norm(b) + aproj = sqrt(norm_sqr(a) - dot(a,j)^2) + + if (aproj < 2*cutoff) || (bproj < 2*cutoff) + printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") + check = false + end + + return check + end \ No newline at end of file diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 0bef41c6..8b533ac1 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -87,12 +87,15 @@ function Box( UnitCellType=TriclinicCell ) + s = size(unit_cell_matrix) + unit_cell_matrix = SMatrix{s[1],s[2],Float64,s[1]*s[2]}(unit_cell_matrix) + @assert lcell >= 1 "lcell must be greater or equal to 1" @assert scale_cutoff >= 1 "scale_cutoff must be greater or equal to 1.0" N = size(unit_cell_matrix)[1] @assert N == size(unit_cell_matrix)[2] "Unit cell matrix must be square." - @assert count(unit_cell_matrix .< 0) == 0 "Unit cell lattice vectors must only contain non-negative coordinates." + @assert check_unit_cell(unit_cell_matrix,cutoff) " Unit cell matrix does not satisfy required conditions." unit_cell = UnitCell{UnitCellType,N,T,N*N}(SMatrix{N,N,T,N*N}(unit_cell_matrix)) unit_cell_max = sum(@view(unit_cell_matrix[:,i]) for i in 1:N) diff --git a/src/testing.jl b/src/testing.jl index 581f6ef5..ff6d34ef 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -77,19 +77,29 @@ end b(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) n(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) -function test(N,M=2) +function check_random_cells(N,M=2) local x, box - for i in 1:100000 - box = Box(SMatrix{N,N,Float64,N*N}(rand(N,N)*10), 1) - if shortest_path(box.unit_cell.matrix) < 2*box.cutoff + ntrial = 0 + p = Progress(10000,0.5) + while ntrial < 10000 + unit_cell_matrix = 10*rand(SMatrix{N,N,Float64}) + cutoff = max(0.01,rand()) + if !check_unit_cell(unit_cell_matrix,cutoff,printerr=false) continue end + box = Box(unit_cell_matrix,cutoff) + if prod(box.nc) > 100000 + continue + end + ntrial += 1 + next!(p) x = 100 .* rand(SVector{N,Float64},M) for i in eachindex(x) x[i] = x[i] .- 50 end cl = CellList(x,box) if !(b(box,cl) ≈ n(box,x)) + println("FOUND PROBLEMATIC SETUP.") return x, box end end @@ -97,17 +107,7 @@ function test(N,M=2) return x, box end - -@views orth_proj(m,i,j) = - sqrt(norm(m[:,i])^2 - dot(m[:,i],m[:,j]/norm(m[:,j]))^2) - -function shortest_path(m::SMatrix{2,2,T,4}) where T - return min(orth_proj(m,1,2),orth_proj(m,2,1)) -end - -shortest_path(box::Box) = shortest_path(box.unit_cell.matrix) - -function plotbox(box) +function drawbox(box::Box{UnitCellType,2}) where UnitCellType S = SVector{2,Float64} m = box.unit_cell.matrix x = [S(0.,0.)] @@ -118,9 +118,75 @@ function plotbox(box) return x end +function drawbox(box::Box{UnitCellType,3}) where UnitCellType + S = SVector{3,Float64} + m = box.unit_cell.matrix + x = [S(0.,0.,0.)] + push!(x,S(m[:,1])) + push!(x,S(m[:,1] + m[:,2])) + push!(x,S(m[:,2])) + push!(x,S(0.,0.,0.)) + push!(x,S(m[:,1])) + push!(x,S(m[:,1] + m[:,3])) + push!(x,S(m[:,3])) + push!(x,S(0.,0.,0.)) + push!(x,S(m[:,2])) + push!(x,S(m[:,2] + m[:,3])) + push!(x,S(m[:,2])) + push!(x,S(0.,0.,0.)) + push!(x,S(m[:,1])) + push!(x,S(m[:,1] + m[:,2])) + push!(x,S(m[:,1] + m[:,2]) + m[:,3]) + push!(x,S(m[:,1] + m[:,3])) + push!(x,S(m[:,3])) + push!(x,S(m[:,3]) + m[:,2]) + push!(x,S(m[:,1] + m[:,2]) + m[:,3]) + return x +end - - - - +function draw_computing_cell(x,box::Box{UnitCellType,2}) where UnitCellType + cl = CellList(x,box) + box_points = drawbox(box) + p = view_celllist_particles(cl) + plt = Main.plot() + Main.plot!(plt,Tuple.(box_points),label=:none) + Main.scatter!(plt,Tuple.(p),label=:none,markeralpha=0.3) + Main.scatter!(plt,Tuple.(wrap_to_first.(x,Ref(box))),label=:none) + xmin = minimum(el[1] for el in p) - 3*box.cell_size[1] + xmin = minimum(el[1] for el in p) - 3*box.cell_size[1] + xmax = maximum(el[1] for el in p) + 3*box.cell_size[1] + ymin = minimum(el[2] for el in p) - 3*box.cell_size[2] + ymax = maximum(el[2] for el in p) + 3*box.cell_size[2] + Main.plot!(plt, + aspect_ratio=1,framestyle=:box,xrotation=60, + xlims=(xmin,xmax), + ylims=(ymin,ymax), + xticks=(round.(digits=3,xmin:box.cell_size[1]:xmax)), + yticks=(round.(digits=3,ymin:box.cell_size[2]:ymax)), + ) + return plt +end +function draw_computing_cell(x,box::Box{UnitCellType,3}) where UnitCellType + cl = CellList(x,box) + box_points = drawbox(box) + p = view_celllist_particles(cl) + plt = Main.plot() + Main.plot!(plt,Tuple.(box_points),label=:none) + Main.scatter!(plt,Tuple.(p),label=:none,markeralpha=0.3) + Main.scatter!(plt,Tuple.(wrap_to_first.(x,Ref(box))),label=:none,markeralpha=0.3) + lims = Vector{Float64}[] + for i in 1:3 + push!(lims, [ -2*box.cell_size[i], box.nc[i] + 2*box.cell_size[i] ]) + end + Main.plot!(plt, + aspect_ratio=1,framestyle=:box,xrotation=60,yrotation=-70,zrotation=0, + xlims=lims[1], + ylims=lims[2], + zlims=lims[3], + xticks=(round.(digits=3,lims[1][1]:box.cell_size[1]:lims[1][2])), + yticks=(round.(digits=3,lims[2][1]:box.cell_size[2]:lims[2][2])), + zticks=(round.(digits=3,lims[3][1]:box.cell_size[3]:lims[3][2])), + ) + return plt +end \ No newline at end of file From e56fc120a9a99b5dca74d984327744cac98024c1 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 15:26:31 -0300 Subject: [PATCH 55/62] lots of code cleaning, tests passing --- src/CellListMap.jl | 19 +- src/CellOperations.jl | 397 +++++++++--------- ...HighDensitySystems.jl => CoreComputing.jl} | 250 +++++------ src/LowDensitySystems.jl | 247 ----------- src/StructTypes.jl | 246 ++++++++--- src/SystemCommons.jl | 168 -------- src/examples.jl | 6 +- src/halotools.jl | 62 --- src/testing.jl | 2 +- 9 files changed, 525 insertions(+), 872 deletions(-) rename src/{HighDensitySystems.jl => CoreComputing.jl} (58%) delete mode 100644 src/LowDensitySystems.jl delete mode 100644 src/SystemCommons.jl delete mode 100644 src/halotools.jl diff --git a/src/CellListMap.jl b/src/CellListMap.jl index 8f42855a..b94a5d6c 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -1,28 +1,22 @@ module CellListMap -using Base.Threads -using LinearAlgebra: dot, norm, norm_sqr, cross -using Parameters -using StaticArrays using DocStringExtensions using ProgressMeter +using Parameters +using StaticArrays using Setfield +using Base.Threads +using LinearAlgebra: dot, norm, norm_sqr, cross export Box export CellList, UpdateCellList! export map_pairwise! - -export LowDensitySystem -export HighDensitySystem - export TriclinicCell export OrthorhombicCell include("./StructTypes.jl") include("./CellOperations.jl") -include("./LowDensitySystems.jl") -include("./HighDensitySystems.jl") -include("./SystemCommons.jl") +include("./CoreComputing.jl") """ @@ -127,9 +121,8 @@ end # # Test and example functions # -include("./testing.jl") include("./examples.jl") -include("./halotools.jl") +include("./testing.jl") end # module diff --git a/src/CellOperations.jl b/src/CellOperations.jl index a50c5bd0..df3d907d 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -1,133 +1,5 @@ """ -``` -out_of_bounding_box(x::SVector{N},box::Box) where N -``` - -Function that evaluates if a particle is outside the computing bounding box, -defined by the maximum and minimum unit cell coordinates. - -""" -function out_of_bounding_box(x::SVector{N},box::Box) where N - @unpack cutoff, unit_cell_max = box - for i in 1:N - (x[i] < -cutoff) && return true - (x[i] >= unit_cell_max[i]+cutoff) && return true - end - return false -end -out_of_bounding_box(p::ParticleWithIndex,box::Box) = - out_of_bounding_box(p.coordinates,box) - -""" - -``` -replicate_particle!(ip,p::SVector{N},box,cl) where N -``` - -Replicates the particle as many times as necessary to fill the computing box. - -""" -function replicate_particle!(ip,p::SVector{N},box,cl) where N - itr = Iterators.product(ntuple(i->box.ranges[i],N)...) - for indexes in itr - (count(isequal(0),indexes) == N) && continue - x = translation_image(p,box.unit_cell.matrix,indexes) - if ! out_of_bounding_box(x,box) - cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) - end - end - return cl -end - -""" - -``` -ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T -``` - -Function that sets which is the range of periodic images necessary to fill -the computing box, in 3D. - -""" -function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T - V = SVector{3,T} - cmin = -lcell*cell_size - cmax = (nc .- lcell) .* cell_size - cell_vertices = SVector{8,V}( - V( cmin[1], cmin[2], cmin[3] ), - V( cmin[1], cmin[2], cmax[3] ), - V( cmin[1], cmax[2], cmin[3] ), - V( cmin[1], cmax[2], cmax[3] ), - V( cmax[1], cmin[2], cmin[3] ), - V( cmax[1], cmin[2], cmax[3] ), - V( cmax[1], cmax[2], cmin[3] ), - V( cmax[1], cmax[2], cmax[3] ) - ) - r_min, r_max = _ranges_of_replicas( - SVector{3,Int}(10^6,10^6,10^6), #min - SVector{3,Int}(-1,-1,-1), #max - unit_cell_matrix, - cell_vertices - ) - ranges = SVector{3,UnitRange{Int}}( - r_min[1]:r_max[1], - r_min[2]:r_max[2], - r_min[3]:r_max[3] - ) - return ranges -end - -""" - -``` -ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T -``` - -Function that sets which is the range of periodic images necessary to fill -the computing box, in 2D. - -""" -function ranges_of_replicas(cell_size, lcell, nc,unit_cell_matrix::SMatrix{2,2,T}) where T - V = SVector{2,T} - cmin = -lcell*cell_size - cmax = (nc .- lcell) .* cell_size - cell_vertices = SVector{4,V}( - V( cmin[1], cmin[2] ), - V( cmin[1], cmax[2] ), - V( cmax[1], cmin[2] ), - V( cmax[1], cmax[2] ), - ) - r_min, r_max = _ranges_of_replicas( - SVector{2,Int}(10^6,10^6), #min - SVector{2,Int}(-1,-1), #max - unit_cell_matrix, - cell_vertices - ) - ranges = SVector{2,UnitRange{Int}}( - r_min[1]:r_max[1], - r_min[2]:r_max[2] - ) - return ranges -end - -function _ranges_of_replicas(r_min,r_max,unit_cell,cell_vertices) - for vert in cell_vertices - r = unit_cell \ vert - ri = @. ceil(Int,abs(r)) - for (i,el) in pairs(r) - if el < 0 - @set! ri[i] = -ri[i] - end - end - r_min = min.(ri,r_min) - r_max = max.(ri,r_max) - end - return r_min, r_max -end - -""" - ``` wrap_to_cell_fraction(x,unit_cell_matrix) ``` @@ -370,6 +242,20 @@ computing box with positive coordinates has indexes `Box.lcell + 1`. """ +``` +cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} +``` + +Computes the geometric center of a computing cell, to be used in the projection +of points. Returns a `SVector{N,T}` + +""" +@inline cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = + SVector{N,T}(ntuple(i -> box.cell_size[i]*(c[i] - 0.5 - box.lcell), N)) + + +""" + ``` cell_cartesian_indices(nc::SVector{N,Int}, i1D) where {N} ``` @@ -393,79 +279,210 @@ Returns the index of the cell, in the 1D representation, from its cartesian coor @inline cell_linear_index(nc::SVector{N,Int}, indices) where N = LinearIndices(ntuple(i -> nc[i],N))[ntuple(i->indices[i],N)...] - """ - - ``` - check_unit_cell(box::Box) - ``` - - Checks if the unit cell satisfies the conditions for using the minimum-image - convention, with the same criteria used gy Gromacs. - - """ - check_unit_cell(box::Box) = check_unit_cell(box.unit_cell.matrix,box.cutoff) - - function check_unit_cell(unit_cell_matrix::SMatrix{3},cutoff;printerr=true) - a = @view(unit_cell_matrix[:,1]) - b = @view(unit_cell_matrix[:,2]) - c = @view(unit_cell_matrix[:,3]) - check = true - - if size(unit_cell_matrix) != (3,3) - printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (3,3).") - check = false - end +""" - if count(el -> el < 0, unit_cell_matrix) != 0 - printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components be strictly positive.") - check = false - end +``` +out_of_bounding_box(x::SVector{N},box::Box) where N +``` - bc = cross(b,c) - bc = bc / norm(bc) - aproj = dot(a,bc) +Function that evaluates if a particle is outside the computing bounding box, +defined by the maximum and minimum unit cell coordinates. + +""" +function out_of_bounding_box(x::SVector{N},box::Box) where N + @unpack cutoff, unit_cell_max = box + for i in 1:N + (x[i] < -cutoff) && return true + (x[i] >= unit_cell_max[i]+cutoff) && return true + end + return false +end +out_of_bounding_box(p::ParticleWithIndex,box::Box) = + out_of_bounding_box(p.coordinates,box) - ab = cross(a,b) - ab = ab / norm(ab) - cproj = dot(c,ab) +""" + +``` +replicate_particle!(ip,p::SVector{N},box,cl) where N +``` - ca = cross(c,a) - ca = ca / norm(ca) - bproj = dot(b,ca) +Replicates the particle as many times as necessary to fill the computing box. - if (aproj < 2*cutoff) || (bproj < 2*cutoff) || (cproj < 2*cutoff) - printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") - check = false +""" +function replicate_particle!(ip,p::SVector{N},box,cl) where N + itr = Iterators.product(ntuple(i->box.ranges[i],N)...) + for indexes in itr + (count(isequal(0),indexes) == N) && continue + x = translation_image(p,box.unit_cell.matrix,indexes) + if ! out_of_bounding_box(x,box) + cl = add_particle_to_celllist!(ip,x,box,cl;real_particle=false) end - - return check + end + return cl +end + +""" + +``` +check_unit_cell(box::Box) +``` + +Checks if the unit cell satisfies the conditions for using the minimum-image +convention, with the same criteria used gy Gromacs. + +""" +check_unit_cell(box::Box) = check_unit_cell(box.unit_cell.matrix,box.cutoff) + +function check_unit_cell(unit_cell_matrix::SMatrix{3},cutoff;printerr=true) + a = @view(unit_cell_matrix[:,1]) + b = @view(unit_cell_matrix[:,2]) + c = @view(unit_cell_matrix[:,3]) + check = true + + if size(unit_cell_matrix) != (3,3) + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (3,3).") + check = false end - function check_unit_cell(unit_cell_matrix::SMatrix{2},cutoff;printerr=true) - a = @view(unit_cell_matrix[:,1]) - b = @view(unit_cell_matrix[:,2]) - check = true + if count(el -> el < 0, unit_cell_matrix) != 0 + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components be strictly positive.") + check = false + end - if size(unit_cell_matrix) != (2,2) - printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (2,2).") - check = false - end + bc = cross(b,c) + bc = bc / norm(bc) + aproj = dot(a,bc) - if count(el -> el < 0, unit_cell_matrix) != 0 - printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components must be strictly positive.") - check = false - end + ab = cross(a,b) + ab = ab / norm(ab) + cproj = dot(c,ab) + + ca = cross(c,a) + ca = ca / norm(ca) + bproj = dot(b,ca) + + if (aproj < 2*cutoff) || (bproj < 2*cutoff) || (cproj < 2*cutoff) + printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") + check = false + end + + return check +end + +function check_unit_cell(unit_cell_matrix::SMatrix{2},cutoff;printerr=true) + a = @view(unit_cell_matrix[:,1]) + b = @view(unit_cell_matrix[:,2]) + check = true + + if size(unit_cell_matrix) != (2,2) + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix must have dimenions (2,2).") + check = false + end + + if count(el -> el < 0, unit_cell_matrix) != 0 + printerr && println("UNIT CELL CHECK FAILED: unit cell matrix components must be strictly positive.") + check = false + end + + i = a / norm(a) + bproj = sqrt(norm_sqr(b) - dot(b,i)^2) - i = a / norm(a) - bproj = sqrt(norm_sqr(b) - dot(b,i)^2) + j = b / norm(b) + aproj = sqrt(norm_sqr(a) - dot(a,j)^2) - j = b / norm(b) - aproj = sqrt(norm_sqr(a) - dot(a,j)^2) + if (aproj < 2*cutoff) || (bproj < 2*cutoff) + printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") + check = false + end + + return check +end + +# +# The following functions are not being used anymore. +# +""" + +``` +ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T +``` + +Function that sets which is the range of periodic images necessary to fill +the computing box, in 3D. - if (aproj < 2*cutoff) || (bproj < 2*cutoff) - printerr && println("UNIT CELL CHECK FAILED: distance between cell planes too small relative to cutoff.") - check = false +""" +function ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T + V = SVector{3,T} + cmin = -lcell*cell_size + cmax = (nc .- lcell) .* cell_size + cell_vertices = SVector{8,V}( + V( cmin[1], cmin[2], cmin[3] ), + V( cmin[1], cmin[2], cmax[3] ), + V( cmin[1], cmax[2], cmin[3] ), + V( cmin[1], cmax[2], cmax[3] ), + V( cmax[1], cmin[2], cmin[3] ), + V( cmax[1], cmin[2], cmax[3] ), + V( cmax[1], cmax[2], cmin[3] ), + V( cmax[1], cmax[2], cmax[3] ) + ) + r_min, r_max = _ranges_of_replicas( + SVector{3,Int}(10^6,10^6,10^6), #min + SVector{3,Int}(-1,-1,-1), #max + unit_cell_matrix, + cell_vertices + ) + ranges = SVector{3,UnitRange{Int}}( + r_min[1]:r_max[1], + r_min[2]:r_max[2], + r_min[3]:r_max[3] + ) + return ranges +end + +""" + +``` +ranges_of_replicas(cell_size, lcell, nc, unit_cell_matrix::SMatrix{3,3,T}) where T +``` + +Function that sets which is the range of periodic images necessary to fill +the computing box, in 2D. + +""" +function ranges_of_replicas(cell_size, lcell, nc,unit_cell_matrix::SMatrix{2,2,T}) where T + V = SVector{2,T} + cmin = -lcell*cell_size + cmax = (nc .- lcell) .* cell_size + cell_vertices = SVector{4,V}( + V( cmin[1], cmin[2] ), + V( cmin[1], cmax[2] ), + V( cmax[1], cmin[2] ), + V( cmax[1], cmax[2] ), + ) + r_min, r_max = _ranges_of_replicas( + SVector{2,Int}(10^6,10^6), #min + SVector{2,Int}(-1,-1), #max + unit_cell_matrix, + cell_vertices + ) + ranges = SVector{2,UnitRange{Int}}( + r_min[1]:r_max[1], + r_min[2]:r_max[2] + ) + return ranges +end + +function _ranges_of_replicas(r_min,r_max,unit_cell,cell_vertices) + for vert in cell_vertices + r = unit_cell \ vert + ri = @. ceil(Int,abs(r)) + for (i,el) in pairs(r) + if el < 0 + @set! ri[i] = -ri[i] + end end - - return check - end \ No newline at end of file + r_min = min.(ri,r_min) + r_max = max.(ri,r_max) + end + return r_min, r_max +end diff --git a/src/HighDensitySystems.jl b/src/CoreComputing.jl similarity index 58% rename from src/HighDensitySystems.jl rename to src/CoreComputing.jl index 0dcdb3f3..f4933014 100644 --- a/src/HighDensitySystems.jl +++ b/src/CoreComputing.jl @@ -1,144 +1,25 @@ # -# Functions to deal with large and dense system, avoiding the maximum number -# of unnecessary loop iterations over non-interacting particles +# Parallel thread spliiter # +splitter(first,n) = first:nthreads():n -""" - -``` -UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box,cl:CellList{HighDensitySystem,N,T}, - parallel=true -) where {N,T} -``` - -Function that will update a previously allocated `CellList` structure, given new updated particle -positions of large and dense systems. - -## Example - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = CellList(x,box); - -julia> box = Box([260,260,260],10); - -julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = UpdateCellList!(x,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box, - cl::CellList{HighDensitySystem,N,T}; - parallel::Bool=true -) where {N,T} - @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl - - number_of_cells = prod(box.nc) - if number_of_cells > length(cwp) - number_of_cells = ceil(Int,1.2*number_of_cells) # some margin in case of box size variations - resize!(contains_real,number_of_cells) - resize!(cwp,number_of_cells) - resize!(fp,number_of_cells) - resize!(npcell,number_of_cells) - end - - cl.ncwp[1] = 0 - fill!(contains_real,false) - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(ParticleWithIndex{N,T})) - fill!(np,zero(ParticleWithIndex{N,T})) - fill!(npcell,0) - - # - # The following part cannot be *easily* paralelized, because - # there is concurrency on the construction of the cell lists - # - - # - # Add virtual particles to edge cells - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) - cl = replicate_particle!(ip,p,box,cl) - end - # - # Add true particles, such that the first particle of each cell is - # always a true particle - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) - cl = add_particle_to_celllist!(ip,p,box,cl) - end - - maximum_npcell = maximum(npcell) - if maximum_npcell > length(projected_particles[1]) - for i in 1:nthreads() - resize!(projected_particles[i],ceil(Int,1.2*maximum_npcell)) - end - end - - return cl -end - -""" - -Set one index of a cell list - -""" -function add_particle_to_celllist!( - ip, - x::SVector{N,T}, - box, - cl::CellList{HighDensitySystem,N,T}; - real_particle::Bool=true -) where {N,T} - @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl - ncp[1] += 1 - icell_cartesian = particle_cell(x,box) - icell = cell_linear_index(box.nc,icell_cartesian) - # - # Cells starting with real particles are annotated to be run over - # - if real_particle && (!contains_real[icell]) - contains_real[icell] = true - ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}( - icell, - icell_cartesian, - cell_center(icell_cartesian,box) - ) - end - if fp[icell].index == 0 - npcell[icell] = 1 - else - npcell[icell] += 1 - end - if ncp[1] > length(np) - old_length = length(np) - resize!(np,ceil(Int,1.2*old_length)) - for i in old_length+1:length(np) - np[i] = zero(ParticleWithIndex{N,T}) - end +# +# Functions to reduce the output of common options (vectors of numbers +# and vectors of vectors) +# +reduce(output::Number, output_threaded::Vector{<:Number}) = sum(output_threaded) +function reduce(output::AbstractVector, output_threaded::AbstractVector{<:AbstractVector}) + for i in 1:nthreads() + @. output += output_threaded[i] end - np[ncp[1]] = fp[icell] - fp[icell] = ParticleWithIndex(ncp[1],ip,x,real_particle) - return cl + return output end # # Serial version for self-pairwise computations # function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{HighDensitySystem,N,T}; + f::F, output, box::Box, cl::CellList{N,T}; show_progress::Bool=false ) where {F,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) @@ -153,14 +34,14 @@ end # Parallel version for self-pairwise computations # function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{HighDensitySystem,N,T}; + f::F1, output, box::Box, cl::CellList{N,T}; output_threaded=output_threaded, reduce::F2=reduce, show_progress::Bool=false ) where {F1,F2,N,T} show_progress && (p = Progress(cl.ncwp[1],dt=1)) @threads for it in 1:nthreads() - for icell in it:nthreads():cl.ncwp[1] + for icell in splitter(it,cl.ncwp[1]) output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) show_progress && next!(p) end @@ -169,6 +50,31 @@ function map_pairwise_parallel!( return output end +""" + +``` +partition!(x::AbstractVector,by) +``` + +Function that reorders `x` vector by putting in the first positions the +elements with values satisfying `by(el)`. Returns the number of elements +that satisfy the condition. + +""" +function partition!(x::AbstractVector,by) + iswap = 1 + @inbounds for i in eachindex(x) + if by(x[i]) + if iswap != i + x[iswap], x[i] = x[i], x[iswap] + end + iswap += 1 + end + end + return iswap - 1 +end + + """ ``` @@ -205,7 +111,7 @@ end function inner_loop!( f,box::Box{TriclinicCell},icell, - cl::CellList{HighDensitySystem,N,T}, + cl::CellList{N,T}, output ) where {N,T} @unpack cutoff, cutoff_sq, nc = box @@ -258,9 +164,13 @@ function inner_loop!( return output end +# +# Inner loop for Orthorhombic cells is faster because we can guarantee that +# there are not repeated computations even if running over half of the cells. +# function inner_loop!( f,box::Box{OrthorhombicCell},icell, - cl::CellList{HighDensitySystem,N,T}, + cl::CellList{N,T}, output ) where {N,T} @unpack cutoff_sq = box @@ -295,15 +205,11 @@ function inner_loop!( return output end -# -# loops over the particles of a neighbour cell, for LargeDenseSystem -# not large enough such that sorting the projections is useful -# function cell_output!( f, box::Box{OrthorhombicCell}, icell, - cl::CellList{HighDensitySystem,N,T}, + cl::CellList{N,T}, output, jc_cartesian ) where {N,T} @@ -342,4 +248,68 @@ function cell_output!( return output end +# +# Serial version for cross-interaction computations +# +function map_pairwise_serial!( + f::F, output, box::Box, + cl::CellListPair{N,T}; + show_progress=show_progress +) where {F,N,T} + show_progress && (p = Progress(length(cl.small),dt=0)) + for i in eachindex(cl.small) + output = inner_loop!(f,output,i,box,cl) + show_progress && next!(p) + end + return output +end +# +# Parallel version for cross-interaction computations +# +function map_pairwise_parallel!( + f::F1, output, box::Box, + cl::CellListPair{N,T}; + output_threaded=output_threaded, + reduce::F2=reduce, + show_progress=show_progress +) where {F1,F2,N,T} + show_progress && (p = Progress(length(cl.small),dt=1)) + @threads for it in 1:nthreads() + for i in splitter(it,length(cl.small)) + output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) + show_progress && next!(p) + end + end + output = reduce(output,output_threaded) + return output +end + +# +# Inner loop of cross-interaction computations +# +function inner_loop!( + f,output,i,box, + cl::CellListPair{N,T} +) where {N,T} + @unpack nc, cutoff_sq = box + xpᵢ = wrap_to_first(cl.small[i],box) + ic = particle_cell(xpᵢ,box) + for neighbour_cell in neighbour_cells_all(box) + jc = cell_linear_index(nc,neighbour_cell+ic) + pⱼ = cl.large.fp[jc] + j = pⱼ.index + # loop over particles of cell jc + while j > 0 + xpⱼ = pⱼ.coordinates + d2 = norm_sqr(xpᵢ - xpⱼ) + if d2 <= cutoff_sq + j_orig = pⱼ.index_original + output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) + end + pⱼ = cl.large.np[j] + j = pⱼ.index + end + end + return output +end diff --git a/src/LowDensitySystems.jl b/src/LowDensitySystems.jl deleted file mode 100644 index b9ff9f9c..00000000 --- a/src/LowDensitySystems.jl +++ /dev/null @@ -1,247 +0,0 @@ -# -# Functions for low density systems -# - -""" - -``` -UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box,cl:CellList{LowDensitySystem,N,T}, - parallel=true -) where {N,T} -``` - -Function that will update a previously allocated `CellList` structure, given new updated particle -positions of large and dense systems. - -## Example - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = CellList(x,box); - -julia> box = Box([260,260,260],10); - -julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> cl = UpdateCellList!(x,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - box::Box, - cl::CellList{LowDensitySystem,N,T}; - parallel::Bool=true -) where {N,T} - @unpack contains_real, cwp, fp, np, npcell = cl - - number_of_cells = prod(box.nc) - if number_of_cells > length(cwp) - number_of_cells = ceil(Int,1.2*number_of_cells) # some margin in case of box size variations - resize!(contains_real,number_of_cells) - resize!(cwp,number_of_cells) - resize!(fp,number_of_cells) - resize!(npcell,number_of_cells) - end - - cl.ncwp[1] = 0 - fill!(contains_real,false) - fill!(cwp,zero(Cell{N,T})) - fill!(fp,zero(ParticleWithIndex{N,T})) - fill!(np,zero(ParticleWithIndex{N,T})) - fill!(npcell,0) - - # - # The following part cannot be *easily* paralelized, because - # there is concurrency on the construction of the cell lists - # - - # - # Add virtual particles to edge cells - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) - cl = replicate_particle!(ip,p,box,cl) - end - # - # Add true particles, such that the first particle of each cell is - # always a true particle - # - for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) - cl = add_particle_to_celllist!(ip,p,box,cl) - end - - return cl -end - -""" - -Set one index of a cell list - -""" -function add_particle_to_celllist!( - ip, - x::SVector{N,T}, - box, - cl::CellList{LowDensitySystem,N,T}; - real_particle::Bool=true -) where {N,T} - @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl - ncp[1] += 1 - icell_cartesian = particle_cell(x,box) - icell = cell_linear_index(box.nc,icell_cartesian) - # - # Cells starting with real particles are annotated to be run over - # - if real_particle && (!contains_real[icell]) - contains_real[icell] = true - ncwp[1] += 1 - cwp[ncwp[1]] = Cell{N,T}( - icell, - icell_cartesian, - zeros(SVector{N,T}) - ) - end - if fp[icell].index == 0 - npcell[icell] = 1 - else - npcell[icell] += 1 - end - if ncp[1] > length(np) - old_length = length(np) - resize!(np,ceil(Int,1.2*old_length)) - for i in old_length+1:length(np) - np[i] = zero(ParticleWithIndex{N,T}) - end - end - np[ncp[1]] = fp[icell] - fp[icell] = ParticleWithIndex(ncp[1],ip,x,real_particle) - return cl -end - -# -# Serial version for self-pairwise computations -# -function map_pairwise_serial!( - f::F, output, box::Box, cl::CellList{SystemType,N,T}; - show_progress::Bool=false -) where {F,SystemType,N,T} - show_progress && (p = Progress(cl.ncwp[1],dt=1)) - for icell in 1:cl.ncwp[1] - output = inner_loop!(f,box,icell,cl,output) - show_progress && next!(p) - end - return output -end - -# -# Parallel version for self-pairwise computations -# -function map_pairwise_parallel!( - f::F1, output, box::Box, cl::CellList{LowDensitySystem,N,T}; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress::Bool=false -) where {F1,F2,N,T} - show_progress && (p = Progress(cl.ncwp[1],dt=1)) - @threads for it in 1:nthreads() - for icell in it:nthreads():cl.ncwp[1] - output_threaded[it] = inner_loop!(f,box,icell,cl,output_threaded[it]) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -@inline function distance_sq(x::AbstractVector{T}, y::AbstractVector{T}) where T - @assert length(x) == length(y) - d = zero(T) - @inbounds for i in eachindex(x) - d += (x[i]-y[i])^2 - end - return d -end - -function inner_loop!( - f,box,icell, - cl::CellList{LowDensitySystem}, - output -) - @unpack cutoff_sq = box - cell = cl.cwp[icell] - - # loop over list of non-repeated particles of cell ic - pᵢ = cl.fp[cell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - pⱼ = cl.np[i] - j = pⱼ.index - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - pⱼ = cl.np[pⱼ.index] - j = pⱼ.index - end - pᵢ = cl.np[pᵢ.index] - i = pᵢ.index - end - - for jcell in neighbour_cells(box) - output = cell_output!(f,box,cell,cl,output,cell.cartesian+jcell) - end - - return output -end - -# -# loops over the particles of a neighbour cell, for LowDensitySystems -# not large enough such that sorting the projections is useful -# -function cell_output!( - f, - box, - icell, - cl::CellList{LowDensitySystem,N,T}, - output, - jc_cartesian -) where {N,T} - @unpack cutoff_sq, nc = box - jcell = cell_linear_index(nc,jc_cartesian) - - pᵢ = cl.fp[icell.icell] - i = pᵢ.index - while i > 0 - xpᵢ = pᵢ.coordinates - pⱼ = cl.fp[jcell] - j = pⱼ.index - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - i_orig = pᵢ.index_original - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i_orig,j_orig,d2,output) - end - pⱼ = cl.np[j] - j = pⱼ.index - end - pᵢ = cl.np[i] - i = pᵢ.index - end - - return output -end diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 8b533ac1..c6a47c6d 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -1,9 +1,3 @@ -# -# Type of systems, to dispatch methods accordingly -# -struct LowDensitySystem end -struct HighDensitySystem end - # # This difference is important because for Orthorhombic cells it is # possible to run over only half of the cells, and wrapping coordinates @@ -49,7 +43,6 @@ Base.@kwdef struct Box{UnitCellType,N,T,M} cutoff::T cutoff_sq::T ranges::SVector{N,UnitRange{Int}} - scale_cutoff::T cell_size::SVector{N,T} unit_cell_max::SVector{N,T} end @@ -83,7 +76,6 @@ function Box( cutoff, T::DataType, lcell::Int=1, - scale_cutoff=1.0, UnitCellType=TriclinicCell ) @@ -91,7 +83,6 @@ function Box( unit_cell_matrix = SMatrix{s[1],s[2],Float64,s[1]*s[2]}(unit_cell_matrix) @assert lcell >= 1 "lcell must be greater or equal to 1" - @assert scale_cutoff >= 1 "scale_cutoff must be greater or equal to 1.0" N = size(unit_cell_matrix)[1] @assert N == size(unit_cell_matrix)[2] "Unit cell matrix must be square." @@ -116,7 +107,6 @@ function Box( cutoff, cutoff^2, ranges, - scale_cutoff, cell_size, unit_cell_max ) @@ -126,9 +116,8 @@ Box( cutoff; T::DataType=Float64, lcell::Int=1, - scale_cutoff=1.0, UnitCellType=TriclinicCell -) = Box(unit_cell_matrix,cutoff,T,lcell,scale_cutoff,UnitCellType) +) = Box(unit_cell_matrix,cutoff,T,lcell,UnitCellType) function Base.show(io::IO,::MIME"text/plain",box::Box) println(typeof(box)) @@ -164,7 +153,6 @@ function Box( cutoff, T::DataType, lcell::Int=1, - scale_cutoff=1.0, UnitCellType=OrthorhombicCell ) N = length(sides) @@ -185,7 +173,6 @@ function Box( cutoff, T, lcell, - scale_cutoff, UnitCellType ) end @@ -194,9 +181,8 @@ Box( cutoff; T::DataType=Float64, lcell::Int=1, - scale_cutoff=1.0, UnitCellType=OrthorhombicCell -) = Box(sides,cutoff,T,lcell,scale_cutoff,UnitCellType) +) = Box(sides,cutoff,T,lcell,UnitCellType) """ @@ -255,7 +241,7 @@ $(TYPEDFIELDS) Structure that contains the cell lists information. """ -Base.@kwdef struct CellList{SystemType,N,T} +Base.@kwdef struct CellList{N,T} " *mutable* number of cells with real particles. " ncwp::Vector{Int} " *mutable* number of particles in the computing box " @@ -279,11 +265,19 @@ function Base.show(io::IO,::MIME"text/plain",cl::CellList) println(" $(cl.ncp[1]) particles in computing box, including images.") end -# Structure that will cointain the cell lists of two independent sets of -# particles for cross-computation of interactions -@with_kw struct CellListPair{SystemType,V,N,T} +""" + +$(TYPEDEF) + +$(TYPEDFIELDS) + +Structure that will cointain the cell lists of two independent sets of +particles for cross-computation of interactions + +""" +@with_kw struct CellListPair{V,N,T} small::V - large::CellList{SystemType,N,T} + large::CellList{N,T} swap::Bool end function Base.show(io::IO,::MIME"text/plain",cl::CellListPair) @@ -319,8 +313,7 @@ CellList{3, Float64} function CellList( x::AbstractVector{SVector{N,T}}, box::Box; - parallel::Bool=true, - SystemType=nothing + parallel::Bool=true ) where {N,T} number_of_cells = prod(box.nc) # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images @@ -334,13 +327,7 @@ function CellList( npcell = Vector{Int}(undef,number_of_cells) projected_particles = [ Vector{ProjectedParticle{N,T}}(undef,0) for i in 1:nthreads() ] - # Set automatically the system type, as a function of the - # total number of particles and the number of particles per cell - if isnothing(SystemType) - SystemType = set_system_type(x,box) - end - - cl = CellList{SystemType,N,T}( + cl = CellList{N,T}( ncwp, ncp, contains_real, @@ -353,24 +340,6 @@ function CellList( return UpdateCellList!(x,box,cl,parallel=parallel) end -function set_system_type(x,box) - - return HighDensitySystem - - if length(x) <= 20 - return TinySystem - end - - particles_per_cell = length(x) / prod(box.nc) - - # what is low? what is high? to test - if particles_per_cell < 32 - return LowDensitySystem - end - - return HighDensitySystem -end - """ ``` @@ -415,5 +384,186 @@ function CellList( return cl_pair end +""" + +``` +particles_per_cell(cl::CellList,box::Box) +``` + +Returns the average number of particles per computing cell. + +""" particles_per_cell(cl::CellList,box::Box) = cl.ncp[1] / prod(box.nc) +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box,cl:CellList{N,T}, + parallel=true +) where {N,T} +``` + +Function that will update a previously allocated `CellList` structure, given new +updated particle positions. + +## Example + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = CellList(x,box); + +julia> box = Box([260,260,260],10); + +julia> x = [ 260*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> cl = UpdateCellList!(x,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + box::Box, + cl::CellList{N,T}; + parallel::Bool=true +) where {N,T} + @unpack contains_real, cwp, fp, np, npcell, projected_particles = cl + + number_of_cells = prod(box.nc) + if number_of_cells > length(cwp) + number_of_cells = ceil(Int,1.2*number_of_cells) # some margin in case of box size variations + resize!(contains_real,number_of_cells) + resize!(cwp,number_of_cells) + resize!(fp,number_of_cells) + resize!(npcell,number_of_cells) + end + + cl.ncwp[1] = 0 + fill!(contains_real,false) + fill!(cwp,zero(Cell{N,T})) + fill!(fp,zero(ParticleWithIndex{N,T})) + fill!(np,zero(ParticleWithIndex{N,T})) + fill!(npcell,0) + + # + # The following part cannot be *easily* paralelized, because + # there is concurrency on the construction of the cell lists + # + + # + # Add virtual particles to edge cells + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box) + cl = replicate_particle!(ip,p,box,cl) + end + # + # Add true particles, such that the first particle of each cell is + # always a true particle + # + for (ip,particle) in pairs(x) + p = wrap_to_first(particle,box) + cl = add_particle_to_celllist!(ip,p,box,cl) + end + + maximum_npcell = maximum(npcell) + if maximum_npcell > length(projected_particles[1]) + for i in 1:nthreads() + resize!(projected_particles[i],ceil(Int,1.2*maximum_npcell)) + end + end + + return cl +end + +""" + +Set one index of a cell list + +""" +function add_particle_to_celllist!( + ip, + x::SVector{N,T}, + box, + cl::CellList{N,T}; + real_particle::Bool=true +) where {N,T} + @unpack contains_real, ncp, ncwp, cwp, fp, np, npcell = cl + ncp[1] += 1 + icell_cartesian = particle_cell(x,box) + icell = cell_linear_index(box.nc,icell_cartesian) + # + # Cells starting with real particles are annotated to be run over + # + if real_particle && (!contains_real[icell]) + contains_real[icell] = true + ncwp[1] += 1 + cwp[ncwp[1]] = Cell{N,T}( + icell, + icell_cartesian, + cell_center(icell_cartesian,box) + ) + end + if fp[icell].index == 0 + npcell[icell] = 1 + else + npcell[icell] += 1 + end + if ncp[1] > length(np) + old_length = length(np) + resize!(np,ceil(Int,1.2*old_length)) + for i in old_length+1:length(np) + np[i] = zero(ParticleWithIndex{N,T}) + end + end + np[ncp[1]] = fp[icell] + fp[icell] = ParticleWithIndex(ncp[1],ip,x,real_particle) + return cl +end + + +""" + +``` +UpdateCellList!( + x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, + box::Box,cl:CellListPair,parallel=true +) where {N,T} +``` + +Function that will update a previously allocated `CellListPair` structure, given new updated particle positions, for example. + +```julia-repl +julia> box = Box([250,250,250],10); + +julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; + +julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; + +julia> cl = CellList(x,y,box); + +julia> cl = UpdateCellList!(x,y,box,cl); # update lists + +``` + +""" +function UpdateCellList!( + x::AbstractVector{SVector{N,T}}, + y::AbstractVector{SVector{N,T}}, + box::Box,cl_pair::CellListPair; + parallel::Bool=true +) where {N,T} + + if length(x) <= length(y) + UpdateCellList!(y,box,cl_pair.large,parallel=parallel) + else + UpdateCellList!(x,box,cl_pair.large,parallel=parallel) + end + + return cl_pair +end \ No newline at end of file diff --git a/src/SystemCommons.jl b/src/SystemCommons.jl deleted file mode 100644 index 71d2631e..00000000 --- a/src/SystemCommons.jl +++ /dev/null @@ -1,168 +0,0 @@ - -""" - -``` -UpdateCellList!( - x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, - box::Box,cl:CellListPair,parallel=true -) where {N,T} -``` - -Function that will update a previously allocated `CellListPair` structure, given new updated particle positions, for example. - -```julia-repl -julia> box = Box([250,250,250],10); - -julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; - -julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; - -julia> cl = CellList(x,y,box); - -julia> cl = UpdateCellList!(x,y,box,cl); # update lists - -``` - -""" -function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - y::AbstractVector{SVector{N,T}}, - box::Box,cl_pair::CellListPair; - parallel::Bool=true -) where {N,T} - - if length(x) <= length(y) - UpdateCellList!(y,box,cl_pair.large,parallel=parallel) - else - UpdateCellList!(x,box,cl_pair.large,parallel=parallel) - end - - return cl_pair -end - -""" - -``` -partition!(x::AbstractVector,by) -``` - -Function that reorders `x` vector by putting in the first positions the -elements with values satisfying `by(el)`. Returns the number of elements -that satisfy the condition. - -""" -function partition!(x::AbstractVector,by) - iswap = 1 - @inbounds for i in eachindex(x) - if by(x[i]) - if iswap != i - x[iswap], x[i] = x[i], x[iswap] - end - iswap += 1 - end - end - return iswap - 1 -end - -# Chunck splitter, we jump over cells such that possible -# heterogeneities have greater changes of getting split into different chuncks -@inline splitter(it,n) = it:nthreads():n - -# -# Functions to reduce the output of common options (vectors of numbers -# and vectors of vectors) -# -reduce(output::Number, output_threaded::Vector{<:Number}) = sum(output_threaded) -function reduce(output::AbstractVector, output_threaded::AbstractVector{<:AbstractVector}) - for i in 1:nthreads() - @. output += output_threaded[i] - end - return output -end - -""" - -``` -cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} -``` - -Computes the geometric center of a computin cell, to be used in the projection -of points. Returns a `SVector{N,T}` - -""" -@inline cell_center(c::CartesianIndex{N},box::Box{UnitCellType,N,T}) where {UnitCellType,N,T} = - SVector{N,T}(ntuple(i -> box.cell_size[i]*(c[i] - 0.5 - box.lcell), N)) - -# -# Currently the methods for cross-interaction computations are the -# same for all types of systems -# - -# -# Serial version for cross-interaction computations -# -function map_pairwise_serial!( - f::F, output, box::Box, - cl::CellListPair{SystemType,N,T}; - show_progress=show_progress -) where {F,SystemType,N,T} - show_progress && (p = Progress(length(cl.small),dt=0)) - for i in eachindex(cl.small) - output = inner_loop!(f,output,i,box,cl) - show_progress && next!(p) - end - return output -end - -# -# Parallel version for cross-interaction computations -# -function map_pairwise_parallel!( - f::F1, output, box::Box, - cl::CellListPair{SystemType,N,T}; - output_threaded=output_threaded, - reduce::F2=reduce, - show_progress=show_progress -) where {F1,F2,SystemType,N,T} - show_progress && (p = Progress(length(cl.small),dt=1)) - @threads for it in 1:nthreads() - for i in splitter(it,length(cl.small)) - output_threaded[it] = inner_loop!(f,output_threaded[it],i,box,cl) - show_progress && next!(p) - end - end - output = reduce(output,output_threaded) - return output -end - -# -# Inner loop of cross-interaction computations -# -function inner_loop!( - f,output,i,box, - cl::CellListPair{SystemType,N,T} -) where {SystemType,N,T} - @unpack nc, cutoff_sq = box - xpᵢ = wrap_to_first(cl.small[i],box) - ic = particle_cell(xpᵢ,box) - for neighbour_cell in neighbour_cells_all(box) - jc = cell_linear_index(nc,neighbour_cell+ic) - pⱼ = cl.large.fp[jc] - j = pⱼ.index - # loop over particles of cell jc - while j > 0 - xpⱼ = pⱼ.coordinates - d2 = norm_sqr(xpᵢ - xpⱼ) - if d2 <= cutoff_sq - j_orig = pⱼ.index_original - output = f(xpᵢ,xpⱼ,i,j_orig,d2,output) - end - pⱼ = cl.large.np[j] - j = pⱼ.index - end - end - return output -end - - - diff --git a/src/examples.jl b/src/examples.jl index eca8e1da..6c593235 100644 --- a/src/examples.jl +++ b/src/examples.jl @@ -8,7 +8,7 @@ function test1(;N=100_000,parallel=true,x=nothing) # Number of particles, sides and cutoff sides = @SVector [250,250,250] cutoff = 10 - box = Box(sides,cutoff,scale_cutoff=1) + box = Box(sides,cutoff) # Particle positions Random.seed!(321) @@ -336,7 +336,7 @@ end # # florpi # -function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) +function florpi(;N=100_000,cd=true,parallel=true) @inline dot(x::SVector{3,Float64},y::SVector{3,Float64}) = x[1]*y[1] + x[2]*y[2] + x[3]*y[3] @@ -378,7 +378,7 @@ function florpi(;N=100_000,cd=true,parallel=true,SystemType=nothing) velocities = reshape(reinterpret(SVector{3,Float64},velocities),n) box = Box(Lbox, r_max, UnitCellType=OrthorhombicCell, lcell=1) - cl = CellList(positions,box,parallel=parallel,SystemType=SystemType) + cl = CellList(positions,box,parallel=parallel) hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) # Needs this to stabilize the type of velocities and hist, probably diff --git a/src/halotools.jl b/src/halotools.jl deleted file mode 100644 index 040c3ec3..00000000 --- a/src/halotools.jl +++ /dev/null @@ -1,62 +0,0 @@ -# -# To compare with halotools -# -function halotools(;N=100_000,cd=true,parallel=true) - - @inline dot(x::SVector{3,Float64},y::SVector{3,Float64}) = x[1]*y[1] + x[2]*y[2] + x[3]*y[3] - - function compute_pairwise_mean_cell_lists!(x,y,i,j,d2,hist,velocities,rbins,sides) - d = x - y - r = sqrt(d2) - ibin = searchsortedfirst(rbins, r) - 1 - hist[1][ibin] += 1 - hist[2][ibin] += dot(velocities[i]-velocities[j],d)/r - return hist - end - - function reduce_hist(hist,hist_threaded) - hist = hist_threaded[1] - for i in 2:Threads.nthreads() - hist[1] .+= hist_threaded[i][1] - hist[2] .+= hist_threaded[i][2] - end - return hist - end - - n_halos = N - - if cd - density = 10^5/250^3 # density of the original problem - boxsize = (n_halos / density)^(1/3) - else - boxsize = 250. - end - - Lbox = [boxsize,boxsize,boxsize] - rbins = [0.,2.,4.,6.,8.,10.] - r_max = maximum(rbins) - - positions = boxsize*rand(SVector{3,Float64},n_halos) - velocities = rand(SVector{3,Float64},n_halos) - - box = Box(Lbox, r_max) - cl = CellList(positions,box,parallel=parallel) - hist = (zeros(Int,length(rbins)-1), zeros(Float64,length(rbins)-1)) - - hist = map_pairwise!( - (x,y,i,j,d2,hist) -> compute_pairwise_mean_cell_lists!( - x,y,i,j,d2,hist,velocities,rbins,Lbox - ), - hist, box, cl, - reduce=reduce_hist, - parallel=parallel - ) - - n_pairs = hist[1] - mean_v_r = hist[2] - mean_v_r[n_pairs .> 0] = mean_v_r[n_pairs .> 0]./n_pairs[n_pairs .> 0] - return mean_v_r - -end - - diff --git a/src/testing.jl b/src/testing.jl index ff6d34ef..5a41e078 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -60,7 +60,7 @@ julia> scatter(Tuple.(p),label=nothing,xlims=(-10,180),ylims=(-10,180)) ``` """ -function view_celllist_particles(cl::CellList{SystemType,N,T}) where {SystemType,N,T} +function view_celllist_particles(cl::CellList{N,T}) where {N,T} @unpack ncp, np = cl x = Vector{SVector{N,T}}(undef,ncp[1]) ip = 0 From 675741fb48d92b3d88f87726a6c0866a6b60f10e Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 15:28:29 -0300 Subject: [PATCH 56/62] comment rearrangement --- src/CellListMap.jl | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/src/CellListMap.jl b/src/CellListMap.jl index b94a5d6c..b9bbec7b 100644 --- a/src/CellListMap.jl +++ b/src/CellListMap.jl @@ -21,7 +21,14 @@ include("./CoreComputing.jl") """ ``` -map_pairwise!(f::Function,output,box::Box,cl::CellList;parallel::Bool=true,show_progress::Bool=false) +map_pairwise!( + f::Function, + output, + box::Box, + cl::CellList + ;parallel::Bool=true, + show_progress::Bool=false +) ``` This function will run over every pair of particles which are closer than @@ -40,7 +47,8 @@ particle, the squared distance between them, and the `output` variable. It has also to return the same `output` variable. Thus, `f` may or not mutate `output`, but in either case it must return it. With that, it is possible to compute an average property of the distance of the particles -or, for example, build a histogram. The squared distance `d2` is computed internally for comparison with the +or, for example, build a histogram. The squared distance `d2` is computed +internally for comparison with the `cutoff`, and is passed to the `f` because many times it is used for the desired computation. From fb53ece00130bc5d608d3c0fca29738598f498aa Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 15:30:44 -0300 Subject: [PATCH 57/62] comment on ranges_of_replicas --- src/CellOperations.jl | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/CellOperations.jl b/src/CellOperations.jl index df3d907d..690d2dea 100644 --- a/src/CellOperations.jl +++ b/src/CellOperations.jl @@ -399,7 +399,9 @@ function check_unit_cell(unit_cell_matrix::SMatrix{2},cutoff;printerr=true) end # -# The following functions are not being used anymore. +# The following functions are not being used anymore in CellListMap, but may +# be useful if this is split in into a sepparate package for playing with +# periodic systems. # """ From 50ca243bcd77bde7a52dc162077b8a759e7a0bf3 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 15:54:25 -0300 Subject: [PATCH 58/62] updated documentation --- src/CoreComputing.jl | 29 +++++++++--- src/StructTypes.jl | 105 ++++++++++++++++++++++++++++++++----------- src/testing.jl | 42 ++++++++++++----- 3 files changed, 133 insertions(+), 43 deletions(-) diff --git a/src/CoreComputing.jl b/src/CoreComputing.jl index f4933014..b5359f88 100644 --- a/src/CoreComputing.jl +++ b/src/CoreComputing.jl @@ -3,10 +3,18 @@ # splitter(first,n) = first:nthreads():n -# -# Functions to reduce the output of common options (vectors of numbers -# and vectors of vectors) -# +""" + +``` +reduce(output::Number, output_threaded::Vector{<:Number}) +``` + +Functions to reduce the output of common options (vectors of numbers +and vectors of vectors). This function can be overloaded by custom +reduction methods. It always must both receive the `output` variable +as a parameter, and return it at the end. + +""" reduce(output::Number, output_threaded::Vector{<:Number}) = sum(output_threaded) function reduce(output::AbstractVector, output_threaded::AbstractVector{<:AbstractVector}) for i in 1:nthreads() @@ -141,7 +149,12 @@ function inner_loop!( xpᵢ = pᵢ.coordinates i_orig = pᵢ.index_original - # Partition pp array according to the current projections + # Partition pp array according to the current projections. This + # is faster than it looks, because after the first partitioning, the + # array will be almost correct, and essentially the algorithm + # will only run over most elements. Avoiding this partitioning or + # trying to sort the array before always resulted to be much more + # expensive. xproj = dot(xpᵢ-cell.center,Δc) n = partition!(pp, el -> el.xproj - xproj <= cutoff) @@ -182,7 +195,7 @@ function inner_loop!( while i > 0 xpᵢ = pᵢ.coordinates pⱼ = cl.np[i] - j = pⱼ.index + j = pⱼ.index # here j starts from i+1 while j > 0 xpⱼ = pⱼ.coordinates d2 = norm_sqr(xpᵢ - xpⱼ) @@ -286,7 +299,9 @@ function map_pairwise_parallel!( end # -# Inner loop of cross-interaction computations +# Inner loop of cross-interaction computations. If the two sets +# are large, this might(?) be improved by computing two sepparate +# cell lists and using projection and partitioning. # function inner_loop!( f,output,i,box, diff --git a/src/StructTypes.jl b/src/StructTypes.jl index c6a47c6d..53934bf2 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -19,7 +19,7 @@ $(TYPEDFIELDS) Structure that contains some data required to compute the linked cells. To be initialized with the box size and cutoff. -## Example +## Examples ```julia-repl julia> sides = [250,250,250]; @@ -27,11 +27,22 @@ julia> sides = [250,250,250]; julia> cutoff = 10; julia> box = Box(sides,cutoff) -Box{3, Float64} - sides: [250.0, 250.0, 250.0] +Box{OrthorhombicCell, 3, Float64, 9} + unit cell matrix: [250.0 0.0 0.0; 0.0 250.0 0.0; 0.0 0.0 250.0] cutoff: 10.0 - number of cells on each dimension: [25, 25, 25] (lcell: 1) - Total number of cells: 15625 + number of computing cells on each dimension: [27, 27, 27] + computing cell sizes: [10.0, 10.0, 10.0] (lcell: 1) + Total number of cells: 19683 + +julia> box = Box([ 10 0 0 + 0 10 5 + 0 0 10 ], 1) +Box{TriclinicCell, 3, Float64, 9} +unit cell matrix: [10.0 0.0 0.0; 0.0 10.0 5.0; 0.0 0.0 10.0] +cutoff: 1.0 +number of computing cells on each dimension: [12, 17, 12] +computing cell sizes: [1.0, 1.0, 1.0] (lcell: 1) +Total number of cells: 2448 ``` @@ -50,10 +61,18 @@ end """ ``` -Box(unit_cell::AbstractMatrix, cutoff; T::DataType=Float64, lcell::Int=1) +Box( + unit_cell_matrix::AbstractMatrix, + cutoff, + T::DataType, + lcell::Int=1, + UnitCellType=TriclinicCell +) ``` -Construct box structure given the cell matrix of lattice vectors. +Construct box structure given the cell matrix of lattice vectors. This +constructor will always return a `TriclinicCell` box type, unless the +`UnitCellType` parameter is set manually to `OrthorhombicCell` ### Example ```julia @@ -62,11 +81,12 @@ julia> unit_cell = [ 100 50 0 0 0 130 ]; julia> box = Box(unit_cell,10) -Box{3, Float64} - unit cell: [100.0 50.0 0.0; 0.0 120.0 0.0; 0.0 0.0 130.0] +Box{TriclinicCell, 3, Float64, 9} + unit cell matrix: [100.0 50.0 0.0; 0.0 120.0 0.0; 0.0 0.0 130.0] cutoff: 10.0 - number of cells on each dimension: [16, 13, 14] (lcell: 1) - Total number of cells: 2912 + number of computing cells on each dimension: [17, 14, 15] + computing cell sizes: [10.0, 10.0, 10.0] (lcell: 1) + Total number of cells: 3570 ``` @@ -92,7 +112,6 @@ function Box( unit_cell_max = sum(@view(unit_cell_matrix[:,i]) for i in 1:N) nc_min = @. floor.(Int,unit_cell_max/cutoff) -# @assert count(nc_min .== 0) == 0 "Cutoff greater than maximum unit cell size. " cell_size_max = unit_cell_max ./ nc_min cell_size = cell_size_max/lcell @@ -131,19 +150,27 @@ end """ ``` -Box(sides::AbstractVector, cutoff; T::DataType=Float64, lcell::Int=1) +Box( + sides::AbstractVector, + cutoff, + T::DataType, + lcell::Int=1, + UnitCellType=OrthorhombicCell +) ``` -For orthorhombic unit cells, `Box` can be initialized with a vector of the length of each side. +For orthorhombic unit cells, `Box` can be initialized with a vector of the +length of each side. ### Example ```julia julia> box = Box([120,150,100],10) -Box{3, Float64} - unit cell: [120.0 0.0 0.0; 0.0 150.0 0.0; 0.0 0.0 100.0] +Box{OrthorhombicCell, 3, Float64, 9} + unit cell matrix: [120.0 0.0 0.0; 0.0 150.0 0.0; 0.0 0.0 100.0] cutoff: 10.0 - number of cells on each dimension: [13, 16, 11] (lcell: 1) - Total number of cells: 2288 + number of computing cells on each dimension: [14, 17, 12] + computing cell sizes: [10.0, 10.0, 10.0] (lcell: 1) + Total number of cells: 2856 ``` @@ -188,6 +215,8 @@ Box( $(TYPEDEF) +$(TYPEDFIELDS) + Copies particle coordinates and associated index, to build contiguous particle lists in memory when building the cell lists. This strategy duplicates the particle coordinates data, but is probably worth the effort. @@ -206,6 +235,8 @@ Base.zero(::Type{ParticleWithIndex{N,T}}) where {N,T} = $(TYPEDEF) +$(TYPEDFIELDS) + This structure contains the cell linear index and the information about if this cell is in the border of the box (such that its neighbouring cells need to be wrapped) @@ -221,6 +252,10 @@ Base.zero(::Type{Cell{N,T}}) where {N,T} = """ +$(TYPEDEF) + +$(TYPEDFIELDS) + Auxiliary structure to contain projected particles in large and and dense systems. @@ -289,7 +324,11 @@ end """ ``` -CellList(x::AbstractVector{SVector{N,T}},box::Box,parallel=true) where {N,T} +CellList( + x::AbstractVector{SVector{N,T}}, + box::Box; + parallel::Bool=true +) where {N,T} ``` Function that will initialize a `CellList` structure from scracth, given a vector @@ -305,7 +344,8 @@ julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:100000 ]; julia> cl = CellListMap.CellList(x,box) CellList{3, Float64} - with 15597 cells with particles. + 1800 cells with real particles. + 161084 particles in computing box, including images. ``` @@ -343,14 +383,18 @@ end """ ``` -CellList(x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}},box::Box;parallel=true) where {N,T} +CellList( + x::AbstractVector{SVector{N,T}}, + y::AbstractVector{SVector{N,T}}, + box::Box; + parallel::Bool=true +) where {N,T} ``` Function that will initialize a `CellListPair` structure from scracth, given two vectors of particle coordinates and a `Box`, which contain the size ofthe system, cutoff, etc. The cell lists will be constructed for the largest vector, and a reference to the smallest vector is annotated. - ### Example ```julia-repl @@ -361,9 +405,9 @@ julia> x = [ 250*rand(SVector{3,Float64}) for i in 1:1000 ]; julia> y = [ 250*rand(SVector{3,Float64}) for i in 1:10000 ]; julia> cl = CellList(x,y,box) -CellListMap.CellListPair{3, Float64} +CellListMap.CellListPair{Vector{SVector{3, Float64}}, 3, Float64} 1000 particles in the smallest vector. - 7452 cells with particles. + 1767 cells with particles. ``` @@ -483,7 +527,17 @@ end """ -Set one index of a cell list +``` +add_particle_to_celllist!( + ip, + x::SVector{N,T}, + box, + cl::CellList{N,T}; + real_particle::Bool=true +) where {N,T} +``` + +Adds one particle to the cell lists, updating all necessary arrays. """ function add_particle_to_celllist!( @@ -526,7 +580,6 @@ function add_particle_to_celllist!( return cl end - """ ``` diff --git a/src/testing.jl b/src/testing.jl index 5a41e078..217d065d 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -1,7 +1,13 @@ -# -# Function that uses the naive algorithm, for testing -# -function map_naive!(f,output,x,box) +""" + +``` +map_naive!(f,output,x,box) +``` + +Function that uses the naive pairwise mapping algorithm, for testing. + +""" +function map_naive!(f,output,x,box::Box) @unpack unit_cell, cutoff_sq = box for i in 1:length(x)-1 xᵢ = x[i] @@ -16,10 +22,7 @@ function map_naive!(f,output,x,box) return output end -# -# Function that uses the naive algorithm, for testing -# -function map_naive_two!(f,output,x,y,box) +function map_naive!(f,output,x,y,box::Box) @unpack unit_cell, cutoff_sq = box for i in 1:length(x) xᵢ = x[i] @@ -44,6 +47,7 @@ Auxiliary function to view the particles of a computing box, including images cr for computing purposes. ### Example + ```julia julia> box = Box([ 100 50; 50 100 ],10); @@ -74,8 +78,8 @@ function view_celllist_particles(cl::CellList{N,T}) where {N,T} return [SVector{N,T}(ntuple(j -> x[i][j],N)) for i in 1:ncp[1]] end -b(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) -n(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) +test_map(box,cl) = map_pairwise!((x,y,i,j,d2,s) -> s += d2, 0., box, cl, parallel=false) +test_naive(box,x) = CellListMap.map_naive!((x,y,i,j,d2,s) -> s += d2, 0., x, box) function check_random_cells(N,M=2) local x, box @@ -144,6 +148,15 @@ function drawbox(box::Box{UnitCellType,3}) where UnitCellType return x end +""" + +``` +draw_computing_cell(x,box::Box{UnitCellType,2}) where UnitCellType +``` + +This function creates a plot of the computing cell, in two dimensions. + +""" function draw_computing_cell(x,box::Box{UnitCellType,2}) where UnitCellType cl = CellList(x,box) box_points = drawbox(box) @@ -167,6 +180,15 @@ function draw_computing_cell(x,box::Box{UnitCellType,2}) where UnitCellType return plt end +""" + +``` +draw_computing_cell(x,box::Box{UnitCellType,3}) where UnitCellType +``` + +This function creates a plot of the computing cell, in three dimensions. + +""" function draw_computing_cell(x,box::Box{UnitCellType,3}) where UnitCellType cl = CellList(x,box) box_points = drawbox(box) From b3cd7f5c0cd0bbd66c5251547b219a6fc0b794b5 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 15:56:22 -0300 Subject: [PATCH 59/62] up testing routine --- src/testing.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/testing.jl b/src/testing.jl index 217d065d..f52d8b7d 100644 --- a/src/testing.jl +++ b/src/testing.jl @@ -102,7 +102,7 @@ function check_random_cells(N,M=2) x[i] = x[i] .- 50 end cl = CellList(x,box) - if !(b(box,cl) ≈ n(box,x)) + if !(test_map(box,cl) ≈ test_naive(box,x)) println("FOUND PROBLEMATIC SETUP.") return x, box end From 92751c4cbedfaea1acd7942311692dac5c9cbcee Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 16:34:47 -0300 Subject: [PATCH 60/62] up readme --- README.md | 40 ++++++++++++-------------------- src/StructTypes.jl | 47 +++++++++++++++++++------------------- src/assets/3Dlattice.png | Bin 213837 -> 185923 bytes src/assets/lattice.png | Bin 134852 -> 181420 bytes src/assets/replicated.png | Bin 221759 -> 0 bytes 5 files changed, 39 insertions(+), 48 deletions(-) delete mode 100644 src/assets/replicated.png diff --git a/README.md b/README.md index e9f7c326..b2e12d94 100644 --- a/README.md +++ b/README.md @@ -78,12 +78,12 @@ Computing the mean difference in `x` position between random particles. The clos using CellListMap # System properties -n = 100_000 +N = 100_000 sides = [250,250,250] cutoff = 10 # Particle positions -x = [ box.sides .* rand(SVector{3,Float64}) for i in 1:n ] +x = [ sides .* rand(3) for i in 1:N ] # Initialize linked lists and box structures box = Box(sides,cutoff) @@ -94,10 +94,9 @@ f(x,y,sum_dx) = sum_dx + abs(x[1] - y[1]) normalization = N / (N*(N-1)/2) # (number of particles) / (number of pairs) # Run calculation (0.0 is the initial value) -avg_dx = normalization * map_parwise( - (x,y,i,j,d2,sum_dx) -> (x,y,sum_dx), 0.0, box, cl +avg_dx = normalization * map_pairwise!( + (x,y,i,j,d2,sum_dx) -> f(x,y,sum_dx), 0.0, box, cl ) - ``` The example above can be run with `CellListMap.test1()`. @@ -266,7 +265,9 @@ The full example can be run with `CellListMap.test7()`. ## Periodic boundary conditions -Periodic boundary conditions of any kind can be used. Let us illustrate its use with a two-dimensional case, for easier visualization. A matrix of column-wise lattice vectors is provided in the construction of the box, and that is all. +Triclinic periodic boundary conditions of any kind can be used. However, the input has some limitations for the moment. The lattice vectors must have strictly positive coordinates, and the smallest distance within the cell cannot be smaller than twice the size of the cutoff. An error will be produced if the cell does not satisfy these conditions. + +Let us illustrate building a two-dimensional cell, for easier visualization. A matrix of column-wise lattice vectors is provided in the construction of the box, and that is all. Here, the lattice vectors are `[1,0]` and `[0.5,1]` (and we illustrate with `cutoff=0.1`): @@ -278,11 +279,9 @@ julia> x = 10*rand(SVector{2,Float64},1000); ``` We have created random coordinates for `1000` particles, that are not necessarily wrapped according to the periodic boundary conditions. We can see the coordinates in the minimum image cell with: ```julia -julia> p = [ CellListMap.wrap_to_first(x,box) for x in x ]; - julia> using Plots -julia> scatter(Tuple.(p),aspect_ratio=1,framestyle=:box,label=:none) +julia> CellListMap.draw_computing_cell(x,box) ``` @@ -292,28 +291,19 @@ The construction of the cell list is, as always, done with: ```julia julia> cl = CellList(x,box) CellList{2, Float64} - 90 cells with real particles. - 2065 particles in computing box, including images. + 109 cells with real particles. + 2041 particles in computing box, including images. ``` -Upon construction of the cell lists, the particles are replicated to fill a rectangular box (or orthorhombic box, in three-dimensions), with boundaries that exceed the actual system size. This improves the performance of the pairwise computations by avoding the necessity of wrapping coordinates on the main loop (this is an implementation detail only). The resulting box can be visualized with: - -```julia -julia> p = CellListMap.view_celllist_particles(cl,box); - -julia> scatter(Tuple.(p),aspect_ratio=1,framestyle=:box,label=:none) -``` - - -These are the particles that will be considered for the calculations. +Upon construction of the cell lists, the particles are replicated to fill a rectangular box (or orthorhombic box, in three-dimensions), with boundaries that exceed the actual system size. This improves the performance of the pairwise computations by avoding the necessity of wrapping coordinates on the main loop (this is an implementation detail only). In summary, to use arbitrary periodic boundary conditions, just initialize the box with the matrix of lattice vectors. In three dimensions, for example, one could use: ```julia -julia> box = Box([ 50. 0. 20. - 0. 0. 30. - 0. 30. 50. ], 10.) +julia> box = Box([ 50. 0. 00. + 0. 30. 30. + 0. 00. 50. ], 2.) julia> x = 100*rand(SVector{3,Float64},10000); @@ -423,7 +413,7 @@ box = Box(x,box,lcell=2) cl = CellList(x,box) map_pairwise!(...) ``` -This parameter determines how fine is the mesh of cells. There is a trade-off between the number of cells and the number of particles per cell. For low-density systems, greater meshes are better, because each cell will have only a few particles and the computations loop over a samller number of cells. For dense systems, it is better to run over more cells with less particles per cell. It is a good idea to test different values of `lcell` to check which is the optimal choice for your system. Usually the best value is between `lcell=1` and `lcell=6`, but for large and dense systems a larger value may be optimal. For molecular systems with normal densities `lcell=2` is likely the optimal choice. The peformance can be tested using the progress meter, as explained below. +This parameter determines how fine is the mesh of cells. There is a trade-off between the number of cells and the number of particles per cell. For low-density systems, greater meshes are better, because each cell will have only a few particles and the computations loop over a samller number of cells. For dense systems, it is better to run over more cells with less particles per cell. It is a good idea to test different values of `lcell` to check which is the optimal choice for your system. Usually the best value is between `lcell=1` and `lcell=6`, but for large and dense systems a larger value may be optimal. For molecular systems with normal densities `lcell=1` is likely the optimal choice. The peformance can be tested using the progress meter, as explained below. ### Output progress diff --git a/src/StructTypes.jl b/src/StructTypes.jl index 53934bf2..f5e575f0 100644 --- a/src/StructTypes.jl +++ b/src/StructTypes.jl @@ -325,15 +325,15 @@ end ``` CellList( - x::AbstractVector{SVector{N,T}}, - box::Box; + x::AbstractVector{AbstractVector}, + box::Box{UnitCellType,N,T}; parallel::Bool=true -) where {N,T} +) where {UnitCellType,N,T} ``` Function that will initialize a `CellList` structure from scracth, given a vector -or particle coordinates (as `SVector`s) and a `Box`, which contain the size ofthe -system, cutoff, etc. +or particle coordinates (a vector of vectors, typically of static vectors) +and a `Box`, which contain the size ofthe system, cutoff, etc. ### Example @@ -351,10 +351,10 @@ CellList{3, Float64} """ function CellList( - x::AbstractVector{SVector{N,T}}, - box::Box; + x::AbstractVector{<:AbstractVector}, + box::Box{UnitCellType,N,T}; parallel::Bool=true -) where {N,T} +) where {UnitCellType,N,T} number_of_cells = prod(box.nc) # number_of_particles is a lower bound, will be resized when necessary to incorporate particle images number_of_particles = ceil(Int,1.2*length(x)) @@ -384,11 +384,11 @@ end ``` CellList( - x::AbstractVector{SVector{N,T}}, - y::AbstractVector{SVector{N,T}}, - box::Box; + x::AbstractVector{<:AbstractVector}, + y::AbstractVector{<:AbstractVector}, + box::Box{UnitCellType,N,T}; parallel::Bool=true -) where {N,T} +) where {UnitCellType,N,T} ``` Function that will initialize a `CellListPair` structure from scracth, given two vectors @@ -443,7 +443,7 @@ particles_per_cell(cl::CellList,box::Box) = cl.ncp[1] / prod(box.nc) ``` UpdateCellList!( - x::AbstractVector{SVector{N,T}}, + x::AbstractVector{<:AbstractVector}, box::Box,cl:CellList{N,T}, parallel=true ) where {N,T} @@ -471,7 +471,7 @@ julia> cl = UpdateCellList!(x,box,cl); # update lists """ function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, + x::AbstractVector{<:AbstractVector}, box::Box, cl::CellList{N,T}; parallel::Bool=true @@ -503,7 +503,7 @@ function UpdateCellList!( # Add virtual particles to edge cells # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) + p = SVector{N,T}(wrap_to_first(particle,box)) cl = replicate_particle!(ip,p,box,cl) end # @@ -511,7 +511,7 @@ function UpdateCellList!( # always a true particle # for (ip,particle) in pairs(x) - p = wrap_to_first(particle,box) + p = SVector{N,T}(wrap_to_first(particle,box)) cl = add_particle_to_celllist!(ip,p,box,cl) end @@ -584,9 +584,10 @@ end ``` UpdateCellList!( - x::AbstractVector{SVector{N,T}},y::AbstractVector{SVector{N,T}}, - box::Box,cl:CellListPair,parallel=true -) where {N,T} + x::AbstractVector{<:AbstractVector}, + y::AbstractVector{<:AbstractVector}, + box::Box{UnitCellType,N,T},cl:CellListPair,parallel=true +) where {UnitCellType,N,T} ``` Function that will update a previously allocated `CellListPair` structure, given new updated particle positions, for example. @@ -606,11 +607,11 @@ julia> cl = UpdateCellList!(x,y,box,cl); # update lists """ function UpdateCellList!( - x::AbstractVector{SVector{N,T}}, - y::AbstractVector{SVector{N,T}}, - box::Box,cl_pair::CellListPair; + x::AbstractVector{<:AbstractVector}, + y::AbstractVector{<:AbstractVector}, + box::Box{UnitCellType,N,T},cl_pair::CellListPair; parallel::Bool=true -) where {N,T} +) where {UnitCellType,N,T} if length(x) <= length(y) UpdateCellList!(y,box,cl_pair.large,parallel=parallel) diff --git a/src/assets/3Dlattice.png b/src/assets/3Dlattice.png index 21c14daa78671a8b112d5824d2a6406ef5bb1bc6..26d828e56f2419fb3038f06fe03cfa3584b66650 100644 GIT binary patch literal 185923 zcmYIvWl$YW*DXPVI|K;s7TnySux)ySuyHdETn8ZvTMc6kRi? zd(Ymh*IGM7URDed4i^p#3=C01Tv!nd3|tiq>`Ta3aNv_cu@eU17lebLg!0#~Ust!~ zwtzoz97WU}m26BLT@37v!Az}ftc>X$jO>k#tsTs494{d{L117+U=qRt%C6~W8K&A8 zYS=-9?hN2?R3arad0(;mps~&>)|1W3LYPEzt3}Xn3p5qy`pnMST@)}-6wX3Pi2em* 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zS6}Ge8BJTPwwTg^k;r0aW*(lf=x_seS8zdky^9+f_}{$gw&no?D|P^oil!G9_WvHP zLFMG-r>3U*yu6dfH6`p4iZ z>VrV`WhBe?y~9yHdmQ-$X00X{U~D=C_Z!4kf+}`u+Qf7g_5uzW84EVDH3%iKW+$em zq3J_p)~N+R)gLR$z@7YsBRO&u7dbRC61@2H#smUzwt;4vRA)C{=@f@5WT+rg8P)U`lpMb#$3}4s|Pxn{g{o>`o^aOffwPs`FX8A(S zyDE0UAh@~4Y7Pt>2L}h>K^@HywG%9xF#lkO`QICz{_6t7VDKeGj+J(h_T>g(tkZ=T z8=Z@1EJsF1x9$0AHyj#Lvl%2neGhaWqUCZyPYz(}L_IDGK3(J%{`+UdnkbJPY2Td( zfj}x`rNq^=KoUpdkO>%9_q<$OTpSz{$Y-ag^$uHuF*MR3!W~o?m+t+4=`?`}6d0Xt zj9C+Z0e(zkqFJRTxbr4Fzfh>2o}PfR2DD1i5otg=RzX33;hhiujYtLpuyn}ObAjo& hI!FTf|M>mdVB*|Tm>7fG1^n$0+4o9PWfF$|{{tbqJ5T@s From 4a1936572dc4611514c64ca99cb1f4035c977e29 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 16:35:43 -0300 Subject: [PATCH 61/62] up readme --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b2e12d94..c32f280d 100644 --- a/README.md +++ b/README.md @@ -430,7 +430,7 @@ Thus, besides being useful for following the progress of a long run, it is usefu ## Some benchmarks -The goal here is to provide a good implementation of cell lists. We compare it with the implementation of the nice cython/python [halotools](https://github.com/astropy/halotools) package, in the computation of an histogram of mean pairwise velocities. These tests are implemented in the [halotools.jl](https://github.com/m3g/CellListMap.jl/blob/main/src/halotools.jl) file. Currently, the `CellListMap.jl` is as fast for dense systems, and scales linearly and parallelizes well for increasing number of particles, with constant density: +The goal here is to provide a good implementation of cell lists. We compare it with the implementation of the nice cython/python [halotools](https://github.com/astropy/halotools) package, in the computation of an histogram of mean pairwise velocities. Currently, the `CellListMap.jl` is as fast for dense systems, and scales linearly and parallelizes well for increasing number of particles, with constant density: From 8bd271579aef6dffc95d0218b4e9a6e1e70411d0 Mon Sep 17 00:00:00 2001 From: Leandro Martinez Date: Tue, 3 Aug 2021 16:37:34 -0300 Subject: [PATCH 62/62] up test file --- test/runtests.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/runtests.jl b/test/runtests.jl index 66e4b3ae..bd099b3b 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -111,7 +111,7 @@ using Test box = Box(sides,cutoff,lcell=1) cl = CellList(x,y,box) - naive = CellListMap.map_naive_two!((x,y,i,j,d2,u) -> potential(x,y,i,j,d2,u,mass),0.0,x,y,box) + naive = CellListMap.map_naive!((x,y,i,j,d2,u) -> potential(x,y,i,j,d2,u,mass),0.0,x,y,box) @test map_pairwise!( (x,y,i,j,d2,u) -> potential(x,y,i,j,d2,u,mass), 0.0,box,cl,parallel=false