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add bilayer test
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lmiq committed Jul 12, 2024
1 parent a75e8c7 commit 064ecb2
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40 changes: 40 additions & 0 deletions testing/input_files/bilayer.inp
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
#
# Lipid double layer with water above and below
#

tolerance 2.0
filetype pdb
output output.pdb

structure ./structure_files/water.pdb
number 50
inside box 0. 0. -10. 40. 40. 0.
end structure

structure ./structure_files/water.pdb
number 50
inside box 0. 0. 28. 40. 40. 38.
end structure

structure ./structure_files/palmitoil.pdb
number 10
inside box 0. 0. 0. 40. 40. 14.
atoms 31 32
below plane 0. 0. 1. 2.
end atoms
atoms 1 2
above plane 0. 0. 1. 12.
end atoms
end structure

structure ./structure_files/palmitoil.pdb
number 10
inside box 0. 0. 14. 40. 40. 28.
atoms 1 2
below plane 0. 0. 1. 16.
end atoms
atoms 31 32
above plane 0. 0. 1. 26
end atoms
end structure

3 changes: 2 additions & 1 deletion testing/test.sh
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,8 @@ curl -fsSL https://install.julialang.org | sh
julia runtests.jl ./input_files/water_box.inp \
./input_files/ieee_signaling.inp \
./input_files/mixture.inp \
./input_files/spherical.inp
./input_files/spherical.inp \
./input_files/bilayer.inp

# check if output files are properly generated in a failed run
./test_failed.sh ./input_files/water_box_failed.inp packmol.log "FORCED"

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