force_field_types Namespace Reference

Define all structures types related to force_fields. More...

Classes
struct	bond_kind_type
struct	bend_kind_type
struct	ub_kind_type
struct	torsion_kind_type
struct	impr_kind_type
struct	opbend_kind_type
struct	input_info_type
struct	charmm_info_type
struct	amber_info_type
struct	gromos_info_type
struct	force_field_type
Functions
subroutine, public	allocate_bend_kind_set (bend_kind_set, nkind, error)
	Allocate and initialize a bend kind set.
subroutine, public	allocate_bond_kind_set (bond_kind_set, nkind, error)
	Allocate and initialize a bond kind set.
subroutine, public	allocate_torsion_kind_set (torsion_kind_set, nkind, error)
	Allocate and initialize a torsion kind set.
subroutine, public	allocate_ub_kind_set (ub_kind_set, nkind, error)
	Allocate and initialize a ub kind set.
subroutine, public	allocate_impr_kind_set (impr_kind_set, nkind, error)
	Allocate and initialize a impr kind set.
subroutine, public	allocate_opbend_kind_set (opbend_kind_set, nkind, error)
	Allocate and initialize a opbend kind set.
subroutine, public	init_ff_type (ff_type, error)
	1. Just NULLIFY and zero all the stuff
subroutine	init_gromos_info (gro_info)
	Specific function to initialize the gro_info.
subroutine	init_chm_info (chm_info)
	Specific function to initialize the chm_info.
subroutine	init_amber_info (amb_info)
	Specific function to initialize the chm_info.
subroutine, public	init_inp_info (inp_info)
	Specific function to initialize the inp_info.
subroutine, public	deallocate_ff_type (ff_type, error)
	1. Just DEALLOCATE all the stuff
subroutine	deallocate_gromos_info (gro_info, error)
	Specific function to deallocate the gro_info.
subroutine	deallocate_chm_info (chm_info, error)
	Specific function to deallocate the chm_info.
subroutine	deallocate_amb_info (amb_info, error)
	Specific function to deallocate the chm_info.
subroutine, public	deallocate_inp_info (inp_info, error)
	Specific function to deallocate the inp_info.
subroutine, public	deallocate_bend_kind_set (bend_kind_set, error)
	Deallocate a bend kind set.
subroutine, public	deallocate_bond_kind_set (bond_kind_set, error)
	Deallocate a bond kind set.
subroutine, public	torsion_kind_dealloc_ref (torsion_kind, error)
	Deallocate a torsion kind element.
subroutine, public	ub_kind_dealloc_ref (ub_kind_set, error)
	Deallocate a ub kind set.
subroutine, public	impr_kind_dealloc_ref (impr_kind, error)
	Deallocate a impr kind element.
Variables
CHARACTER(len=*), parameter, private	moduleN = 'force_field_types'

---

Detailed Description

Define all structures types related to force_fields.

History

10.2008 Teodoro Laino [tlaino] - University of Zurich added native support for AMBER forcefield

Author:

MK (29.08.2003)

---

Function Documentation

subroutine,public force_field_types::allocate_bend_kind_set	(	TYPE(bend_kind_type),dimension(:),pointer	bend_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a bend kind set.

Definition at line 282 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_bend().

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subroutine,public force_field_types::allocate_bond_kind_set	(	TYPE(bond_kind_type),dimension(:),pointer	bond_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a bond kind set.

Definition at line 318 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_bond().

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subroutine,public force_field_types::allocate_impr_kind_set	(	TYPE(impr_kind_type),dimension(:),pointer	impr_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a impr kind set.

Definition at line 410 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_impr().

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subroutine,public force_field_types::allocate_opbend_kind_set	(	TYPE(opbend_kind_type),dimension(:),pointer	opbend_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a opbend kind set.

Definition at line 438 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_opbend().

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subroutine,public force_field_types::allocate_torsion_kind_set	(	TYPE(torsion_kind_type),dimension(:),pointer	torsion_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a torsion kind set.

Definition at line 349 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_tors().

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subroutine,public force_field_types::allocate_ub_kind_set	(	TYPE(ub_kind_type),dimension(:),pointer	ub_kind_set,
		INTEGER,intent(in)	nkind,
		TYPE(cp_error_type),intent(inout)	error
	)

Allocate and initialize a ub kind set.

Definition at line 382 of file force_field_types.f90.

References CPPostcondition, and input_constants::do_ff_undef.

Referenced by force_fields_util::clean_intra_force_kind(), and force_fields_all::force_field_unique_ub().

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subroutine force_field_types::deallocate_amb_info	(	TYPE(amber_info_type),pointer	amb_info,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Specific function to deallocate the chm_info.

History

none

Author:

Teodoro Laino [tlaino] - University of Zurich 10.2008

Definition at line 986 of file force_field_types.f90.

References CPPostcondition.

Referenced by deallocate_ff_type().

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subroutine,public force_field_types::deallocate_bend_kind_set	(	TYPE(bend_kind_type),dimension(:),pointer	bend_kind_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a bend kind set.

Definition at line 1320 of file force_field_types.f90.

References CPPostcondition.

Referenced by force_fields_util::clean_intra_force_kind().

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subroutine,public force_field_types::deallocate_bond_kind_set	(	TYPE(bond_kind_type),dimension(:),pointer	bond_kind_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a bond kind set.

Definition at line 1340 of file force_field_types.f90.

References CPPostcondition.

Referenced by force_fields_util::clean_intra_force_kind().

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subroutine force_field_types::deallocate_chm_info	(	TYPE(charmm_info_type),pointer	chm_info,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Specific function to deallocate the chm_info.

History

none

Author:

teo

Definition at line 834 of file force_field_types.f90.

References CPPostcondition.

Referenced by deallocate_ff_type().

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subroutine,public force_field_types::deallocate_ff_type	(	TYPE(force_field_type),intent(inout)	ff_type,
		TYPE(cp_error_type),intent(inout)	error
	)

1. Just DEALLOCATE all the stuff

Definition at line 688 of file force_field_types.f90.

References CPPostcondition, deallocate_amb_info(), deallocate_chm_info(), deallocate_gromos_info(), and deallocate_inp_info().

Referenced by force_fields::force_field_control().

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subroutine force_field_types::deallocate_gromos_info	(	TYPE(gromos_info_type),pointer	gro_info,
		TYPE(cp_error_type),intent(inout)	error
	)		[private]

Specific function to deallocate the gro_info.

Author:

ikuo

Definition at line 746 of file force_field_types.f90.

References CPPostcondition.

Referenced by deallocate_ff_type().

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subroutine,public force_field_types::deallocate_inp_info	(	TYPE(input_info_type),pointer	inp_info,
		TYPE(cp_error_type),intent(inout)	error
	)

Specific function to deallocate the inp_info.

History

none

Author:

teo

Definition at line 1082 of file force_field_types.f90.

References CPPostcondition, pair_potential_types::pair_potential_p_release(), and shell_potential_types::shell_p_release().

Referenced by deallocate_ff_type(), and qmmm_types::qmmm_env_mm_release().

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subroutine,public force_field_types::impr_kind_dealloc_ref	(	TYPE(impr_kind_type),intent(inout)	impr_kind,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a impr kind element.

Definition at line 1412 of file force_field_types.f90.

Referenced by force_fields_util::clean_intra_force_kind(), and molecule_kind_types::deallocate_molecule_kind_set().

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subroutine force_field_types::init_amber_info

(

TYPE(amber_info_type),pointer

amb_info

)

[private]

Specific function to initialize the chm_info.

History

none

Author:

teo

Definition at line 592 of file force_field_types.f90.

Referenced by init_ff_type().

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subroutine force_field_types::init_chm_info

(

TYPE(charmm_info_type),pointer

chm_info

)

[private]

Specific function to initialize the chm_info.

History

none

Author:

teo

Definition at line 547 of file force_field_types.f90.

Referenced by init_ff_type().

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subroutine,public force_field_types::init_ff_type	(	TYPE(force_field_type),intent(inout)	ff_type,
		TYPE(cp_error_type),intent(inout)	error
	)

1. Just NULLIFY and zero all the stuff

Author:

ikuo

Definition at line 467 of file force_field_types.f90.

References CPPostcondition, init_amber_info(), init_chm_info(), init_gromos_info(), and init_inp_info().

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subroutine force_field_types::init_gromos_info

(

TYPE(gromos_info_type),pointer

gro_info

)

[private]

Specific function to initialize the gro_info.

Author:

ikuo

Definition at line 518 of file force_field_types.f90.

Referenced by init_ff_type().

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subroutine,public force_field_types::init_inp_info

(

TYPE(input_info_type),pointer

inp_info

)

Specific function to initialize the inp_info.

History

none

Author:

teo

Definition at line 623 of file force_field_types.f90.

Referenced by init_ff_type().

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subroutine,public force_field_types::torsion_kind_dealloc_ref	(	TYPE(torsion_kind_type),intent(inout)	torsion_kind,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a torsion kind element.

Definition at line 1361 of file force_field_types.f90.

References CPPostcondition.

Referenced by force_fields_util::clean_intra_force_kind(), and molecule_kind_types::deallocate_molecule_kind_set().

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subroutine,public force_field_types::ub_kind_dealloc_ref	(	TYPE(ub_kind_type),dimension(:),pointer	ub_kind_set,
		TYPE(cp_error_type),intent(inout)	error
	)

Deallocate a ub kind set.

Definition at line 1392 of file force_field_types.f90.

References CPPostcondition.

Referenced by force_fields_util::clean_intra_force_kind(), and molecule_kind_types::deallocate_molecule_kind_set().

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---

Variable Documentation

CHARACTER(len=*),parameter,private force_field_types::moduleN = 'force_field_types'

Definition at line 31 of file force_field_types.f90.