topology_util.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	topology_util::array1_list_type
type	topology_util::array2_list_type
interface	topology_util::reorder_structure

Modules
module	topology_util
	Collection of subroutine needed for topology related things.

Functions/Subroutines
subroutine, public	topology_util::topology_reorder_atoms (topology, qmmm, qmmm_env_mm, subsys_section, force_env_section)
	...
recursive subroutine, public	topology_util::reorder_list_array (ilist1, ilist2, ilist3, ilist4, nsize, ndim)
	Order arrays of lists.
recursive subroutine, public	topology_util::give_back_molecule (icheck, bond_list, i, mol_natom, mol_map, my_mol)
	...
recursive subroutine, public	topology_util::tag_molecule (icheck, bond_list, i, my_mol)
	gives back a mapping of molecules.. icheck needs to be initialized with -1
subroutine, public	topology_util::find_molecule (atom_bond_list, mol_info, mol_name)
	each atom will be assigned a molecule number based on bonded fragments The array mol_info should be initialized with -1 before calling the find_molecule routine
subroutine, public	topology_util::topology_set_atm_mass (topology, subsys_section)
	Use info from periodic table and set atm_mass.
subroutine, public	topology_util::topology_molecules_check (topology, subsys_section)
	Check and verify that all molecules of the same kind are bonded the same.
subroutine, public	topology_util::check_subsys_element (element_in, atom_name_in, element_out, subsys_section, use_mm_map_first)
	Check and returns the ELEMENT label.