Documentation for module constraint_fxd

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source: constraint_fxd.F
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public Subroutines/Functions:

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setup a list of local atoms on which to apply constraints/restraints
allows for fix atom constraints
destroy the list of local atoms on which to apply constraints/restraints Teodoro Laino [tlaino] - 11.2008

SUBROUTINEcheck_fixed_atom_cns_colv(fixd_list, colvar)

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Arguments:
POINTER
:: fixd_list(:) ...
POINTER
:: colvar ...

SUBROUTINEcheck_fixed_atom_cns_g3x3(imass1, imass2, imass3, index_a, index_b, index_c, fixd_list, lg3x3)

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Arguments:
REAL(dp),
INTENT(inout)
:: imass1 ...
REAL(dp),
INTENT(inout)
:: imass2 ...
REAL(dp),
INTENT(inout)
:: imass3 ...
INTEGER,
INTENT(in)
:: index_a ...
INTEGER,
INTENT(in)
:: index_b ...
INTEGER,
INTENT(in)
:: index_c ...
POINTER
:: fixd_list(:) ...
:: lg3x3 ...

SUBROUTINEcheck_fixed_atom_cns_g4x6(imass1, imass2, imass3, imass4, index_a, index_b, index_c, index_d, fixd_list, lg4x6)

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Arguments:
REAL(dp),
INTENT(inout)
:: imass1 ...
REAL(dp),
INTENT(inout)
:: imass2 ...
REAL(dp),
INTENT(inout)
:: imass3 ...
REAL(dp),
INTENT(inout)
:: imass4 ...
INTEGER,
INTENT(in)
:: index_a ...
INTEGER,
INTENT(in)
:: index_b ...
INTEGER,
INTENT(in)
:: index_c ...
INTEGER,
INTENT(in)
:: index_d ...
POINTER
:: fixd_list(:) ...
:: lg4x6 ...

SUBROUTINEcreate_local_fixd_list(lfixd_list, nkind, molecule_kind_set, local_particles)

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

Arguments:
POINTER
:: lfixd_list(:) ...
INTEGER,
INTENT(in)
:: nkind ...
POINTER
:: molecule_kind_set(:) ...
POINTER
:: local_particles ...

SUBROUTINEfix_atom_control(force_env, w)

allows for fix atom constraints

Arguments:
POINTER
:: force_env ...
REAL(dp),
OPTIONAL
:: w(:,:) ...

SUBROUTINErelease_local_fixd_list(lfixd_list)

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

Arguments:
POINTER
:: lfixd_list(:) ...