molecule_types.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	molecule_types::local_colvar_constraint_type
type	molecule_types::local_g3x3_constraint_type
type	molecule_types::local_g4x6_constraint_type
type	molecule_types::local_states_type
type	molecule_types::local_constraint_type
type	molecule_types::global_constraint_type
type	molecule_types::molecule_type

Modules
module	molecule_types
	Define the data structure for the molecule information.

Functions/Subroutines
subroutine, public	molecule_types::deallocate_global_constraint (gci)
	Deallocate a global constraint.
subroutine, public	molecule_types::allocate_molecule_set (molecule_set, nmolecule)
	Allocate a molecule set.
subroutine, public	molecule_types::deallocate_molecule_set (molecule_set)
	Deallocate a molecule set.
subroutine, public	molecule_types::get_molecule (molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, first_atom, last_atom, first_shell, last_shell)
	Get components from a molecule data set.
subroutine, public	molecule_types::set_molecule (molecule, molecule_kind, lmi, lci, lcolv, lg3x3, lg4x6)
	Set a molecule data set.
subroutine, public	molecule_types::set_molecule_set (molecule_set, first_atom, last_atom)
	Set a molecule data set.
subroutine, public	molecule_types::molecule_of_atom (molecule_set, atom_to_mol)
	finds for each atom the molecule it belongs to
subroutine, public	molecule_types::get_molecule_set_info (molecule_set, atom_to_mol, mol_to_first_atom, mol_to_last_atom, mol_to_nelectrons, mol_to_nbasis, mol_to_charge, mol_to_multiplicity)
	returns information about molecules in the set.