colvar_utils Module Reference

evaluations of colvar for internal coordinates schemes More...

Functions/Subroutines
integer function, public	number_of_colvar (force_env, only_intra_colvar, unique)
	Gives back the number of colvar defined for a force_eval. More...
subroutine, public	set_colvars_target (targets, force_env)
	Set the value of target for constraints/restraints. More...
subroutine, public	eval_colvar (force_env, coords, cvalues, Bmatrix, MassI, Amatrix)
	Computes the values of colvars and the Wilson matrix B and its invers A. More...
subroutine, public	get_clv_force (force_env, forces, coords, nsize_xyz, nsize_int, cvalues, Mmatrix)
	Computes the forces in the frame of collective variables, and additional also the local metric tensor. More...
subroutine, public	post_process_colvar (colvar, particles)
	Complete the description of the COORDINATION colvar when defined using KINDS. More...

Detailed Description

evaluations of colvar for internal coordinates schemes

History

05-2007 created [tlaino]

Author

Teodoro Laino - Zurich University (2007) [tlaino]

Function/Subroutine Documentation

number_of_colvar()

integer function, public colvar_utils::number_of_colvar	(	type(force_env_type), pointer	force_env,
		logical, intent(in), optional	only_intra_colvar,
		logical, intent(in), optional	unique
	)

Gives back the number of colvar defined for a force_eval.

Parameters

force_env	...
only_intra_colvar	...
unique	...

Returns

...

Author

Teodoro Laino 05.2007 [tlaino] - Zurich University

Definition at line 69 of file colvar_utils.F.

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set_colvars_target()

subroutine, public colvar_utils::set_colvars_target	(	real(kind=dp), dimension(:), intent(in)	targets,
		type(force_env_type), pointer	force_env
	)

Set the value of target for constraints/restraints.

Parameters

targets	...
force_env	...

Author

Teodoro Laino 05.2007 [tlaino] - Zurich University

Definition at line 132 of file colvar_utils.F.

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eval_colvar()

subroutine, public colvar_utils::eval_colvar	(	type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:), intent(in), optional	coords,
		real(kind=dp), dimension(:), intent(out)	cvalues,
		real(kind=dp), dimension(:, :), optional, pointer	Bmatrix,
		real(kind=dp), dimension(:), optional, pointer	MassI,
		real(kind=dp), dimension(:, :), optional, pointer	Amatrix
	)

Computes the values of colvars and the Wilson matrix B and its invers A.

Parameters

force_env	...
coords	...
cvalues	...
Bmatrix	...
MassI	...
Amatrix	...

Author

Teodoro Laino 05.2007 [tlaino] - Zurich University

Definition at line 191 of file colvar_utils.F.

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get_clv_force()

subroutine, public colvar_utils::get_clv_force	(	type(force_env_type), pointer	force_env,
		real(kind=dp), dimension(:), intent(inout), optional	forces,
		real(kind=dp), dimension(:), intent(inout), optional	coords,
		integer, intent(in)	nsize_xyz,
		integer, intent(in)	nsize_int,
		real(kind=dp), dimension(:), intent(out)	cvalues,
		real(kind=dp), dimension(:), intent(out)	Mmatrix
	)

Computes the forces in the frame of collective variables, and additional also the local metric tensor.

Parameters

force_env	...
forces	...
coords	...
nsize_xyz	...
nsize_int	...
cvalues	...
Mmatrix	...

Author

Teodoro Laino 05.2007

Definition at line 510 of file colvar_utils.F.

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post_process_colvar()

subroutine, public colvar_utils::post_process_colvar	(	type(colvar_type), pointer	colvar,
		type(particle_type), dimension(:), optional, pointer	particles
	)

Complete the description of the COORDINATION colvar when defined using KINDS.

Parameters

colvar	...
particles	...

History

1.2009 Fabio Sterpone : Added a part for population 10.2014 Moved out of colvar_types.F [Ole Schuett]

Author

Teodoro Laino - 07.2007

Definition at line 565 of file colvar_utils.F.

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