constraint_fxd Module Reference

Functions/Subroutines
subroutine, public	fix_atom_control (force_env, w)
	allows for fix atom constraints More...
subroutine, public	check_fixed_atom_cns_g3x3 (imass1, imass2, imass3, index_a, index_b, index_c, fixd_list, lg3x3)
	... More...
subroutine, public	check_fixed_atom_cns_g4x6 (imass1, imass2, imass3, imass4, index_a, index_b, index_c, index_d, fixd_list, lg4x6)
	... More...
subroutine, public	check_fixed_atom_cns_colv (fixd_list, colvar)
	... More...
subroutine, public	create_local_fixd_list (lfixd_list, nkind, molecule_kind_set, local_particles)
	setup a list of local atoms on which to apply constraints/restraints More...
subroutine, public	release_local_fixd_list (lfixd_list)
	destroy the list of local atoms on which to apply constraints/restraints Teodoro Laino [tlaino] - 11.2008 More...

Detailed Description

History

none

Function/Subroutine Documentation

fix_atom_control()

subroutine, public constraint_fxd::fix_atom_control	(	type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:, :), optional	w
	)

allows for fix atom constraints

Parameters

force_env	...
w	...

History

• optionally apply fix atom constraint to random forces (Langevin) (04.10.206,MK)

Definition at line 64 of file constraint_fxd.F.

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check_fixed_atom_cns_g3x3()

subroutine, public constraint_fxd::check_fixed_atom_cns_g3x3	(	real(kind=dp), intent(inout)	imass1,
		real(kind=dp), intent(inout)	imass2,
		real(kind=dp), intent(inout)	imass3,
		integer, intent(in)	index_a,
		integer, intent(in)	index_b,
		integer, intent(in)	index_c,
		type(fixd_constraint_type), dimension(:), pointer	fixd_list,
		type(local_g3x3_constraint_type)	lg3x3
	)

...

Parameters

imass1	...
imass2	...
imass3	...
index_a	...
index_b	...
index_c	...
fixd_list	...
lg3x3	...

History

none

Definition at line 264 of file constraint_fxd.F.

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check_fixed_atom_cns_g4x6()

subroutine, public constraint_fxd::check_fixed_atom_cns_g4x6	(	real(kind=dp), intent(inout)	imass1,
		real(kind=dp), intent(inout)	imass2,
		real(kind=dp), intent(inout)	imass3,
		real(kind=dp), intent(inout)	imass4,
		integer, intent(in)	index_a,
		integer, intent(in)	index_b,
		integer, intent(in)	index_c,
		integer, intent(in)	index_d,
		type(fixd_constraint_type), dimension(:), pointer	fixd_list,
		type(local_g4x6_constraint_type)	lg4x6
	)

...

Parameters

imass1	...
imass2	...
imass3	...
imass4	...
index_a	...
index_b	...
index_c	...
index_d	...
fixd_list	...
lg4x6	...

History

none

Definition at line 325 of file constraint_fxd.F.

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check_fixed_atom_cns_colv()

subroutine, public constraint_fxd::check_fixed_atom_cns_colv	(	type(fixd_constraint_type), dimension(:), pointer	fixd_list,
		type(colvar_type), pointer	colvar
	)

...

Parameters

fixd_list	...
colvar	...

History

none

Definition at line 387 of file constraint_fxd.F.

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create_local_fixd_list()

subroutine, public constraint_fxd::create_local_fixd_list	(	type(local_fixd_constraint_type), dimension(:), pointer	lfixd_list,
		integer, intent(in)	nkind,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_particles
	)

setup a list of local atoms on which to apply constraints/restraints

Parameters

lfixd_list	...
nkind	...
molecule_kind_set	...
local_particles	...

Author

Teodoro Laino [tlaino] - 11.2008

Definition at line 421 of file constraint_fxd.F.

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release_local_fixd_list()

subroutine, public constraint_fxd::release_local_fixd_list

(

type(local_fixd_constraint_type), dimension(:), pointer

lfixd_list

)

destroy the list of local atoms on which to apply constraints/restraints Teodoro Laino [tlaino] - 11.2008

Parameters

lfixd_list

...

Definition at line 541 of file constraint_fxd.F.

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