force_fields_util Module Reference

Functions/Subroutines
subroutine, public	force_field_pack (particle_set, atomic_kind_set, molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, ff_type, root_section, qmmm, qmmm_env, mm_section, subsys_section, shell_particle_set, core_particle_set, cell)
	Pack in all the information needed for the force_field. More...
subroutine, public	force_field_qeff_output (particle_set, molecule_kind_set, molecule_set, mm_section, charges)
	Compute the total qeff charges for each molecule kind and total system. More...
subroutine, public	clean_intra_force_kind (molecule_kind_set, mm_section)
	Removes UNSET force field types. More...
subroutine, public	get_generic_info (gen_section, func_name, xfunction, parameters, values, var_values, size_variables, i_rep_sec, input_variables)
	Reads from the input structure all information for generic functions. More...

Detailed Description

History

Subroutine input_torsions changed (DG) 05-Dec-2000 Output formats changed (DG) 05-Dec-2000 JGH (26-01-2002) : force field parameters stored in tables, not in matrices. Input changed to have parameters labeled by the position and not atom pairs (triples etc) Teo (11.2005) : Moved all information on force field pair_potential to a much lighter memory structure

Author

CJM

Function/Subroutine Documentation

force_field_pack()

subroutine, public force_fields_util::force_field_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(ewald_environment_type), pointer	ewald_env,
		type(fist_nonbond_env_type), pointer	fist_nonbond_env,
		type(force_field_type), intent(inout)	ff_type,
		type(section_vals_type), pointer	root_section,
		logical, intent(in), optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(section_vals_type), pointer	mm_section,
		type(section_vals_type), pointer	subsys_section,
		type(particle_type), dimension(:), pointer	shell_particle_set,
		type(particle_type), dimension(:), pointer	core_particle_set,
		type(cell_type), pointer	cell
	)

Pack in all the information needed for the force_field.

Parameters

particle_set	...
atomic_kind_set	...
molecule_kind_set	...
molecule_set	...
ewald_env	...
fist_nonbond_env	...
ff_type	...
root_section	...
qmmm	...
qmmm_env	...
mm_section	...
subsys_section	...
shell_particle_set	...
core_particle_set	...
cell	...

Definition at line 107 of file force_fields_util.F.

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force_field_qeff_output()

subroutine, public force_fields_util::force_field_qeff_output	(	type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(section_vals_type), pointer	mm_section,
		real(kind=dp), dimension(:), pointer	charges
	)

Compute the total qeff charges for each molecule kind and total system.

Parameters

particle_set	...
molecule_kind_set	...
molecule_set	...
mm_section	...
charges	...

Definition at line 399 of file force_fields_util.F.

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clean_intra_force_kind()

subroutine, public force_fields_util::clean_intra_force_kind	(	type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(section_vals_type), pointer	mm_section
	)

Removes UNSET force field types.

Parameters

molecule_kind_set	...
mm_section	...

Definition at line 495 of file force_fields_util.F.

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get_generic_info()

subroutine, public force_fields_util::get_generic_info	(	type(section_vals_type), pointer	gen_section,
		character(len=*), intent(in)	func_name,
		character(len=default_path_length), intent(out)	xfunction,
		character(len=default_string_length), dimension(:), pointer	parameters,
		real(kind=dp), dimension(:), pointer	values,
		real(kind=dp), dimension(:), optional, pointer	var_values,
		integer, intent(in), optional	size_variables,
		integer, intent(in), optional	i_rep_sec,
		character(len=*), dimension(:), optional	input_variables
	)

Reads from the input structure all information for generic functions.

Parameters

gen_section	...
func_name	...
xfunction	...
parameters	...
values	...
var_values	...
size_variables	...
i_rep_sec	...
input_variables	...

Definition at line 1234 of file force_fields_util.F.

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