From b2075ef6ce13e4a68d034cd773c97dc82b8716c8 Mon Sep 17 00:00:00 2001 From: Diego Prada-Gracia Date: Sat, 21 Oct 2023 11:53:09 -0600 Subject: [PATCH] In process --- .../form/molsysmt_Topology/to_file_msmh5.py | 106 +++++++++++++++--- 1 file changed, 89 insertions(+), 17 deletions(-) diff --git a/molsysmt/form/molsysmt_Topology/to_file_msmh5.py b/molsysmt/form/molsysmt_Topology/to_file_msmh5.py index 1d90e9dc2..4670a4051 100644 --- a/molsysmt/form/molsysmt_Topology/to_file_msmh5.py +++ b/molsysmt/form/molsysmt_Topology/to_file_msmh5.py @@ -47,10 +47,73 @@ def _add_topology_to_msmh5(item, file, atom_indices='all'): if not file_is_msmh5: raise ValueError - # Atoms + n_atoms = item.atoms_dataframe.shape[0] n_atoms = item.atoms_dataframe.shape[0] + atom_index_array = item.atoms_dataframe["atom_index"].to_numpy() + atom_name_array = item.atoms_dataframe["atom_name"].to_numpy() + atom_id_array = item.atoms_dataframe["atom_id"].to_numpy() + atom_type_array = item.atoms_dataframe["atom_type"].to_numpy() + + group_index_array = item.atoms_dataframe["group_index"].to_numpy() + group_name_array = item.atoms_dataframe["group_name"].to_numpy() + group_id_array = item.atoms_dataframe["group_id"].to_numpy() + group_type_array = item.atoms_dataframe["group_type"].to_numpy() + + component_index_array = item.atoms_dataframe["component_index"].to_numpy() + component_name_array = item.atoms_dataframe["component_name"].to_numpy() + component_id_array = item.atoms_dataframe["component_id"].to_numpy() + component_type_array = item.atoms_dataframe["component_type"].to_numpy() + + group_index_array = item.atoms_dataframe["group_index"].to_numpy() + group_name_array = item.atoms_dataframe["group_name"].to_numpy() + group_id_array = item.atoms_dataframe["group_id"].to_numpy() + group_type_array = item.atoms_dataframe["group_type"].to_numpy() + + + + chain_index_array = item.atoms_dataframe["chain_index"].to_numpy() + chain_name_array = item.atoms_dataframe["chain_name"].to_numpy() + chain_id_array = item.atoms_dataframe["chain_id"].to_numpy() + chain_type_array = item.atoms_dataframe["chain_type"].to_numpy() + + bonds_atom1 = item.bonds_dataframe["atom1_index"].to_numpy() + bonds_atom2 = item.bonds_dataframe["atom2_index"].to_numpy() + + + for ii in range(n_atoms): + + + + + aux_indices = item.atoms_dataframe['group_index'].unique() + where_not_None = np.where(aux_indices!=None) + aux_indices = aux_indices[where_not_None] + n_groups = aux_indices.shape[0] + + aux_indices = item.atoms_dataframe['component_index'].unique() + where_not_None = np.where(aux_indices!=None) + aux_indices = aux_indices[where_not_None] + n_components = aux_indices.shape[0] + + aux_indices = item.atoms_dataframe['molecule_index'].unique() + where_not_None = np.where(aux_indices!=None) + aux_indices = aux_indices[where_not_None] + n_molecules = aux_indices.shape[0] + + aux_indices = item.atoms_dataframe['entity_index'].unique() + where_not_None = np.where(aux_indices!=None) + aux_indices = aux_indices[where_not_None] + n_entities = aux_indices.shape[0] + + aux_indices = item.atoms_dataframe['chain_index'].unique() + where_not_None = np.where(aux_indices!=None) + aux_indices = aux_indices[where_not_None] + n_chains = aux_indices.shape[0] + + # Atoms + atoms = file['topology']['atoms'] atoms.attrs['n_atoms'] = n_atoms @@ -58,33 +121,42 @@ def _add_topology_to_msmh5(item, file, atom_indices='all'): atoms['id'].resize((n_atoms,)) atoms['name'].resize((n_atoms,)) atoms['type'].resize((n_atoms,)) - atoms['group_index'].resize((n_atoms,)) - atoms['chain_index'].resize((n_atoms,)) atoms['id'][:] = item.atoms_dataframe['atom_id'].to_numpy() atoms['name'][:] = item.atoms_dataframe['atom_name'].to_numpy() atoms['type'][:] = item.atoms_dataframe['atom_type'].to_numpy() - atoms['group_index'][:] = item.atoms_dataframe['group_index'].to_numpy() - atoms['chain_index'][:] = item.atoms_dataframe['chain_index'].to_numpy() # Groups - n_groups = items.atoms_dataframe['group_index'].iloc[-1]+1 + if n_groups > 0: + + groups = file['topology']['groups'] + + groups.attrs['n_groups'] = n_groups + + atoms['group_index'].resize((n_atoms,)) + groups['id'].resize((n_groups,)) + groups['name'].resize((n_groups,)) + groups['type'].resize((n_groups,)) + + atoms['group_index'][:] = item.atoms_dataframe['group_index'].to_numpy() + groups['id'][:] = item.atoms_dataframe['group_id'].to_numpy() + groups['name'][:] = item.atoms_dataframe['group_name'].to_numpy() + groups['type'][:] = item.atoms_dataframe['group_type'].to_numpy() + + # Components + + if n_components > 0: - groups = file['topology']['groups'] + groups['component_index'].resize((n_groups,)) + groups['component_index'][:] = item.atoms_dataframe['component_index'].to_numpy() - groups.attrs['n_groups'] = n_groups + # Chains - groups['id'].resize((n_groups,)) - groups['name'].resize((n_groups,)) - groups['type'].resize((n_groups,)) - groups['group_index'].resize((n_groups,)) - groups['chain_index'].resize((n_groups,)) + if n_chains > 0: - groups['id'][:] = item.atoms_dataframe['group_id'].to_numpy() - groups['name'][:] = item.atoms_dataframe['group_name'].to_numpy() - groups['type'][:] = item.atoms_dataframe['group_type'].to_numpy() - groups['component_index'][:] = item.atoms_dataframe['component_index'].to_numpy() + atoms['chain_index'].resize((n_atoms,)) + atoms['chain_index'][:] = item.atoms_dataframe['chain_index'].to_numpy() if needs_to_be_closed: