Collection of subroutine needed for topology related things. More...

Functions/Subroutines
subroutine, public	topology_coordinate_pack (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, topology, qmmm, qmmm_env, subsys_section, force_env_section, exclusions, ignore_outside_box)
	Take info readin from different file format and stuff it into compatible data structure in cp2k.

Detailed Description

Collection of subroutine needed for topology related things.

Function/Subroutine Documentation

subroutine, public topology_coordinate_util::topology_coordinate_pack	(	type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(topology_parameters_type), intent(inout)	topology,
		logical, intent(in), optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(section_vals_type), pointer	subsys_section,
		type(section_vals_type), pointer	force_env_section,
		type(exclusion_type), dimension(:), optional, pointer	exclusions,
		logical, intent(in), optional	ignore_outside_box
	)

Take info readin from different file format and stuff it into compatible data structure in cp2k.

Parameters

History: Teodoro Laino - modified in order to optimize the list of molecules to build the exclusion lists

Definition at line 84 of file topology_coordinate_util.F.

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