topology Module Reference

Control for reading in different topologies and coordinates. More...

Functions/Subroutines
subroutine, public	topology_control (atomic_kind_set, particle_set, molecule_kind_set, molecule_set, colvar_p, gci, root_section, para_env, qmmm, qmmm_env, force_env_section, subsys_section, use_motion_section, exclusions, elkind)
	...
subroutine, public	connectivity_control (topology, para_env, qmmm, qmmm_env, subsys_section, force_env_section)
	If reading in from external file, make sure its there first

Detailed Description

Control for reading in different topologies and coordinates.

History

none

Function/Subroutine Documentation

topology_control()

subroutine, public topology::topology_control	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(colvar_p_type), dimension(:), pointer	colvar_p,
		type(global_constraint_type), pointer	gci,
		type(section_vals_type), pointer	root_section,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in), optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(section_vals_type), pointer	force_env_section,
		type(section_vals_type), pointer	subsys_section,
		logical, intent(in)	use_motion_section,
		type(exclusion_type), dimension(:), optional, pointer	exclusions,
		logical, intent(in), optional	elkind
	)

...

Parameters

atomic_kind_set	...
particle_set	...
molecule_kind_set	...
molecule_set	...
colvar_p	...
gci	...
root_section	...
para_env	...
qmmm	...
qmmm_env	...
force_env_section	...
subsys_section	...
use_motion_section	...
exclusions	...
elkind	...

Definition at line 124 of file topology.F.

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connectivity_control()

subroutine, public topology::connectivity_control	(	type(topology_parameters_type), intent(inout)	topology,
		type(mp_para_env_type), pointer	para_env,
		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
	)

1. If reading in from external file, make sure its there first

1. Generate the connectivity if no information to be read in

   Parameters

   topology	...
   para_env	...
   qmmm	...
   qmmm_env	...
   subsys_section	...
   force_env_section	...

   History

   none

   Author

   IKUO 08.01.2003

Definition at line 285 of file topology.F.

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