molsysmt.lib.structure package

Submodules

molsysmt.lib.structure.flip module

molsysmt.lib.structure.flip.flip(coordinates, vector, point)

molsysmt.lib.structure.flip.flip_single_structure(coordinates, vector, point)

molsysmt.lib.structure.get_angles module

molsysmt.lib.structure.get_angles.get_angles(coordinates, triplets)

molsysmt.lib.structure.get_angles.get_angles_single_structure(coordinates, triplets)

molsysmt.lib.structure.get_center module

molsysmt.lib.structure.get_center.get_center(coordinates, weights)

molsysmt.lib.structure.get_center.get_center_groups_of_atoms(coordinates, atoms_per_group, weights)

molsysmt.lib.structure.get_center.get_center_groups_of_atoms_single_structure(coordinates, atoms_per_group, weights)

molsysmt.lib.structure.get_center.get_center_single_structure(coordinates, weights)

molsysmt.lib.structure.get_dihedral_angles module

molsysmt.lib.structure.get_dihedral_angles.get_dihedral_angles(coordinates, quartets)

molsysmt.lib.structure.get_dihedral_angles.get_dihedral_angles_single_structure(coordinates, quartets)

molsysmt.lib.structure.get_distances module

molsysmt.lib.structure.get_distances.get_distance_two_points_single_structure(point1, point2)

molsysmt.lib.structure.get_distances.get_distances(coordinates1, coordinates2)

molsysmt.lib.structure.get_distances.get_distances_pairs(coordinates1, coordinates2)

molsysmt.lib.structure.get_distances.get_distances_pairs_single_structure(coordinates1, coordinates2)

molsysmt.lib.structure.get_distances.get_distances_single_structure(coordinates1, coordinates2)

molsysmt.lib.structure.get_distances.get_distances_single_system(coordinates)

molsysmt.lib.structure.get_distances.get_distances_single_system_single_structure(coordinates)

molsysmt.lib.structure.get_least_rmsd module

molsysmt.lib.structure.get_least_rmsd.get_least_rmsd(coordinates, reference_coordinates)

molsysmt.lib.structure.get_least_rmsd.get_least_rmsd_single_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.get_least_rmsd.get_least_rmsd_with_single_reference_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.get_least_rmsd_rotation_and_translation module

molsysmt.lib.structure.get_least_rmsd_rotation_and_translation.get_least_rmsd_rotation_and_translation(coordinates, reference_coordinates)

molsysmt.lib.structure.get_least_rmsd_rotation_and_translation.get_least_rmsd_rotation_and_translation_single_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.get_least_rmsd_rotation_and_translation.get_least_rmsd_rotation_and_translation_with_single_reference_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.get_mic_angles module

molsysmt.lib.structure.get_mic_angles.get_mic_angles(coordinates, box, triplets)

molsysmt.lib.structure.get_mic_angles.get_mic_angles_single_structure(coordinates, box, triplets)

molsysmt.lib.structure.get_mic_dihedral_angles module

molsysmt.lib.structure.get_mic_dihedral_angles.get_mic_dihedral_angles(coordinates, box, quartets)

molsysmt.lib.structure.get_mic_dihedral_angles.get_mic_dihedral_angles_single_structure(coordinates, box, quartets)

molsysmt.lib.structure.get_mic_distances module

molsysmt.lib.structure.get_mic_distances.get_mic_distance_two_points_single_structure(point1, point2, box, inv_box, orthogonal)

molsysmt.lib.structure.get_mic_distances.get_mic_distances(coordinates1, coordinates2, box)

molsysmt.lib.structure.get_mic_distances.get_mic_distances_pairs(coordinates1, coordinates2, box)

molsysmt.lib.structure.get_mic_distances.get_mic_distances_pairs_single_structure(coordinates1, coordinates2, box)

molsysmt.lib.structure.get_mic_distances.get_mic_distances_single_structure(coordinates1, coordinates2, box)

molsysmt.lib.structure.get_mic_distances.get_mic_distances_single_system(coordinates, box)

molsysmt.lib.structure.get_mic_distances.get_mic_distances_single_system_single_structure(coordinates, box)

molsysmt.lib.structure.get_principal_geometric_axes module

molsysmt.lib.structure.get_principal_geometric_axes.get_principal_geometric_axes(coordinates, weights)

molsysmt.lib.structure.get_principal_geometric_axes.get_principal_geometric_axes_single_structure(coordinates, weights)

molsysmt.lib.structure.get_principal_inertia_axes module

molsysmt.lib.structure.get_principal_inertia_axes.get_principal_inertia_axes(coordinates, weights)

molsysmt.lib.structure.get_principal_inertia_axes.get_principal_inertia_axes_single_structure(coordinates, weights)

molsysmt.lib.structure.get_rmsd module

molsysmt.lib.structure.get_rmsd.get_rmsd(coordinates, reference_coordinates)

molsysmt.lib.structure.get_rmsd.get_rmsd_single_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.get_rmsd.get_rmsd_with_single_reference_structure(coordinates, reference_coordinates)

molsysmt.lib.structure.principal_component_analysis module

molsysmt.lib.structure.principal_component_analysis.principal_component_analysis(coordinates, weights)

molsysmt.lib.structure.set_dihedral_angles module

molsysmt.lib.structure.set_dihedral_angles.set_dihedral_angles(coordinates, angles, quartets, blocks)

molsysmt.lib.structure.set_dihedral_angles.set_dihedral_angles_single_structure(coordinates, angles, quartets, blocks)

molsysmt.lib.structure.set_mic_dihedral_angles module

molsysmt.lib.structure.set_mic_dihedral_angles.set_mic_dihedral_angles(coordinates, box, angles, quartets, blocks)

molsysmt.lib.structure.set_mic_dihedral_angles.set_mic_dihedral_angles_single_structure(coordinates, box, angles, quartets, blocks)

molsysmt.lib.structure.shift_dihedral_angles module

molsysmt.lib.structure.shift_dihedral_angles.shift_dihedral_angles(coordinates, angles, quartets, blocks, structure_indices)

molsysmt.lib.structure.shift_dihedral_angles.shift_dihedral_angles_single_structure(coordinates, angles, quartets, blocks)

molsysmt.lib.structure.shift_mic_dihedral_angles module

molsysmt.lib.structure.shift_mic_dihedral_angles.shift_mic_dihedral_angles(coordinates, box, angles, quartets, blocks, structure_indices)

molsysmt.lib.structure.shift_mic_dihedral_angles.shift_mic_dihedral_angles_single_structure(coordinates, box, angles, quartets, blocks)

Module contents