Documentation for module colvar_utils

evaluations of colvar for internal coordinates schemes

source: colvar_utils.F
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public Subroutines/Functions:

Computes the values of colvars and the Wilson matrix B and its invers A
Computes the forces in the frame of collective variables, and additional also the local metric tensor
Gives back the number of colvar defined for a force_eval
Complete the description of the COORDINATION colvar when defined using KINDS
Set the value of target for constraints/restraints

SUBROUTINEeval_colvar(force_env, coords, cvalues, bmatrix, massi, amatrix)

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

Arguments:
POINTER
:: force_env ...
REAL(dp),
INTENT(in),
OPTIONAL
:: coords(:) ...
REAL(dp),
INTENT(out)
:: cvalues(:) ...
REAL(dp),
OPTIONAL, POINTER
:: bmatrix(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: massi(:) ...
REAL(dp),
OPTIONAL, POINTER
:: amatrix(:,:) ...

SUBROUTINEget_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

Arguments:
POINTER
:: force_env ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: forces(:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: coords(:) ...
INTEGER,
INTENT(in)
:: nsize_xyz ...
INTEGER,
INTENT(in)
:: nsize_int ...
REAL(dp),
INTENT(out)
:: cvalues(:) ...
REAL(dp),
INTENT(out)
:: mmatrix(:) ...

FUNCTIONnumber_of_colvar(force_env, only_intra_colvar, unique)

Gives back the number of colvar defined for a force_eval

Return Value ::
INTEGER
Arguments:
POINTER
:: force_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: only_intra_colvar ...
LOGICAL,
INTENT(in),
OPTIONAL
:: unique ...

SUBROUTINEpost_process_colvar(colvar, particles)

Complete the description of the COORDINATION colvar when defined using KINDS

Arguments:
POINTER
:: colvar ...
OPTIONAL, POINTER
:: particles(:) ...

SUBROUTINEset_colvars_target(targets, force_env)

Set the value of target for constraints/restraints

Arguments:
REAL(dp),
INTENT(in)
:: targets(:) ...
POINTER
:: force_env ...