Define all structure types related to force field kinds. More...

Functions/Subroutines
pure subroutine, public	allocate_bend_kind_set (bend_kind_set, nkind)
	Allocate and initialize a bend kind set. More...

pure subroutine, public	allocate_bond_kind_set (bond_kind_set, nkind)
	Allocate and initialize a bond kind set. More...

pure subroutine, public	allocate_torsion_kind_set (torsion_kind_set, nkind)
	Allocate and initialize a torsion kind set. More...

pure subroutine, public	allocate_ub_kind_set (ub_kind_set, nkind)
	Allocate and initialize a ub kind set. More...

pure subroutine, public	allocate_impr_kind_set (impr_kind_set, nkind)
	Allocate and initialize a impr kind set. More...

pure subroutine, public	allocate_opbend_kind_set (opbend_kind_set, nkind)
	Allocate and initialize a opbend kind set. More...

pure subroutine, public	deallocate_bend_kind_set (bend_kind_set)
	Deallocate a bend kind set. More...

pure subroutine, public	deallocate_bond_kind_set (bond_kind_set)
	Deallocate a bond kind set. More...

pure subroutine, public	torsion_kind_dealloc_ref (torsion_kind)
	Deallocate a torsion kind element. More...

pure subroutine, public	ub_kind_dealloc_ref (ub_kind_set)
	Deallocate a ub kind set. More...

pure subroutine, public	impr_kind_dealloc_ref ()
	Deallocate a impr kind element. More...

Variables
integer, parameter, public	do_ff_undef = 0

integer, parameter, public	do_ff_quartic = 1

integer, parameter, public	do_ff_g96 = 2

integer, parameter, public	do_ff_charmm = 3

integer, parameter, public	do_ff_harmonic = 4

integer, parameter, public	do_ff_g87 = 5

integer, parameter, public	do_ff_morse = 6

integer, parameter, public	do_ff_cubic = 7

integer, parameter, public	do_ff_mixed_bend_stretch = 8

integer, parameter, public	do_ff_amber = 9

integer, parameter, public	do_ff_mm2 = 10

integer, parameter, public	do_ff_mm3 = 11

integer, parameter, public	do_ff_mm4 = 12

integer, parameter, public	do_ff_fues = 13

integer, parameter, public	do_ff_legendre = 14

integer, parameter, public	do_ff_opls = 15

Detailed Description

Define all structure types related to force field kinds.

History: 10.2014 Moved kind types out of force_field_types.F [Ole Schuett]

Author: Ole Schuett

Function/Subroutine Documentation

◆ allocate_bend_kind_set()

pure subroutine, public force_field_kind_types::allocate_bend_kind_set	(	type(bend_kind_type), dimension(:), pointer	bend_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a bend kind set.

Parameters

bend_kind_set	...
nkind	...

Definition at line 126 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ allocate_bond_kind_set()

pure subroutine, public force_field_kind_types::allocate_bond_kind_set	(	type(bond_kind_type), dimension(:), pointer	bond_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a bond kind set.

Parameters

bond_kind_set	...
nkind	...

Definition at line 145 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ allocate_torsion_kind_set()

pure subroutine, public force_field_kind_types::allocate_torsion_kind_set	(	type(torsion_kind_type), dimension(:), pointer	torsion_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a torsion kind set.

Parameters

torsion_kind_set	...
nkind	...

Definition at line 164 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ allocate_ub_kind_set()

pure subroutine, public force_field_kind_types::allocate_ub_kind_set	(	type(ub_kind_type), dimension(:), pointer	ub_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a ub kind set.

Parameters

ub_kind_set	...
nkind	...

Definition at line 183 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ allocate_impr_kind_set()

pure subroutine, public force_field_kind_types::allocate_impr_kind_set	(	type(impr_kind_type), dimension(:), pointer	impr_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a impr kind set.

Parameters

impr_kind_set	...
nkind	...

Definition at line 202 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ allocate_opbend_kind_set()

pure subroutine, public force_field_kind_types::allocate_opbend_kind_set	(	type(opbend_kind_type), dimension(:), pointer	opbend_kind_set,
		integer, intent(in)	nkind
	)

Allocate and initialize a opbend kind set.

Parameters

opbend_kind_set	...
nkind	...

Definition at line 221 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ deallocate_bend_kind_set()

pure subroutine, public force_field_kind_types::deallocate_bend_kind_set ( type(bend_kind_type), dimension(:), pointer bend_kind_set )

Deallocate a bend kind set.

Parameters

bend_kind_set ...

Definition at line 239 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ deallocate_bond_kind_set()

pure subroutine, public force_field_kind_types::deallocate_bond_kind_set ( type(bond_kind_type), dimension(:), pointer bond_kind_set )

Deallocate a bond kind set.

Parameters

bond_kind_set ...

Definition at line 258 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ torsion_kind_dealloc_ref()

pure subroutine, public force_field_kind_types::torsion_kind_dealloc_ref ( type(torsion_kind_type), intent(inout) torsion_kind )

Deallocate a torsion kind element.

Parameters

torsion_kind ...

Definition at line 270 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ ub_kind_dealloc_ref()

pure subroutine, public force_field_kind_types::ub_kind_dealloc_ref ( type(ub_kind_type), dimension(:), pointer ub_kind_set )

Deallocate a ub kind set.

Parameters

ub_kind_set ...

Definition at line 290 of file force_field_kind_types.F.

Here is the caller graph for this function:

◆ impr_kind_dealloc_ref()

pure subroutine, public force_field_kind_types::impr_kind_dealloc_ref

Deallocate a impr kind element.

Definition at line 300 of file force_field_kind_types.F.

Here is the caller graph for this function:

Variable Documentation

◆ do_ff_undef

integer, parameter, public force_field_kind_types::do_ff_undef = 0

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_quartic

integer, parameter, public force_field_kind_types::do_ff_quartic = 1

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_g96

integer, parameter, public force_field_kind_types::do_ff_g96 = 2

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_charmm

integer, parameter, public force_field_kind_types::do_ff_charmm = 3

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_harmonic

integer, parameter, public force_field_kind_types::do_ff_harmonic = 4

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_g87

integer, parameter, public force_field_kind_types::do_ff_g87 = 5

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_morse

integer, parameter, public force_field_kind_types::do_ff_morse = 6

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_cubic

integer, parameter, public force_field_kind_types::do_ff_cubic = 7

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_mixed_bend_stretch

integer, parameter, public force_field_kind_types::do_ff_mixed_bend_stretch = 8

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_amber

integer, parameter, public force_field_kind_types::do_ff_amber = 9

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_mm2

integer, parameter, public force_field_kind_types::do_ff_mm2 = 10

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_mm3

integer, parameter, public force_field_kind_types::do_ff_mm3 = 11

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_mm4

integer, parameter, public force_field_kind_types::do_ff_mm4 = 12

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_fues

integer, parameter, public force_field_kind_types::do_ff_fues = 13

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_legendre

integer, parameter, public force_field_kind_types::do_ff_legendre = 14

Definition at line 25 of file force_field_kind_types.F.

◆ do_ff_opls

integer, parameter, public force_field_kind_types::do_ff_opls = 15

Definition at line 25 of file force_field_kind_types.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ allocate_bend_kind_set()

◆ allocate_bond_kind_set()

◆ allocate_torsion_kind_set()

◆ allocate_ub_kind_set()

◆ allocate_impr_kind_set()

◆ allocate_opbend_kind_set()

◆ deallocate_bend_kind_set()

◆ deallocate_bond_kind_set()

◆ torsion_kind_dealloc_ref()

◆ ub_kind_dealloc_ref()

◆ impr_kind_dealloc_ref()

Variable Documentation

◆ do_ff_undef

◆ do_ff_quartic

◆ do_ff_g96

◆ do_ff_charmm

◆ do_ff_harmonic

◆ do_ff_g87

◆ do_ff_morse

◆ do_ff_cubic

◆ do_ff_mixed_bend_stretch

◆ do_ff_amber

◆ do_ff_mm2

◆ do_ff_mm3

◆ do_ff_mm4

◆ do_ff_fues

◆ do_ff_legendre

◆ do_ff_opls