molsysmt.pbc package#

Submodules#

molsysmt.pbc.get_angles_from_box module#

molsysmt.pbc.get_angles_from_box.get_angles_from_box(box, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_box_from_lengths_and_angles module#

molsysmt.pbc.get_box_from_lengths_and_angles.get_box_from_lengths_and_angles(box_lengths, box_angles, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_box_with_shape module#

molsysmt.pbc.get_box_with_shape.get_box_with_shape(shape='cubic', length='1 nm', n_structures=1, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_lengths_and_angles_from_box module#

molsysmt.pbc.get_lengths_and_angles_from_box.get_lengths_and_angles_from_box(box, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_lengths_from_box module#

molsysmt.pbc.get_lengths_from_box.get_lengths_from_box(box, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_shape_from_angles module#

molsysmt.pbc.get_shape_from_angles.get_shape_from_angles(box_angles, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_shape_from_box module#

molsysmt.pbc.get_shape_from_box.get_shape_from_box(box, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.get_volume_from_box module#

molsysmt.pbc.get_volume_from_box.get_volume_from_box(box)[source]#: To be written soon…

molsysmt.pbc.get_volume_from_lengths_and_angles module#

molsysmt.pbc.get_volume_from_lengths_and_angles.get_volume_from_lengths_and_angles(box_lengths, box_angles)[source]#: To be written soon…

molsysmt.pbc.has_pbc module#

molsysmt.pbc.has_pbc.has_pbc(molecular_system, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.unwrap module#

molsysmt.pbc.unwrap.unwrap(molecular_system, selection='all', structure_indices='all', syntax='MolSysMT', engine='MolSysMT', in_place=False, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.wrap_to_mic module#

molsysmt.pbc.wrap_to_mic.wrap_to_mic(molecular_system, selection='all', structure_indices='all', mic_origin='[0,0,0] nanometers', center_of_selection=None, center_coordinates='[0,0,0] nanometers', weights=None, keep_covalent_bonds=False, syntax='MolSysMT', engine='MolSysMT', in_place=False, skip_digestion=False)[source]#: To be written soon…

molsysmt.pbc.wrap_to_pbc module#

molsysmt.pbc.wrap_to_pbc.wrap_to_pbc(molecular_system, selection='all', structure_indices='all', box_origin='[0,0,0] nanometers', box_center=None, center_of_selection=None, weights=None, center_coordinates='[0,0,0] nanometers', keep_covalent_bonds=False, syntax='MolSysMT', engine='MolSysMT', in_place=False, skip_digestion=False)[source]#: To be written soon…

Module contents#