Documentation for module rmsd

Defines functions to perform rmsd in 3D

source: rmsd.F
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public Subroutines/Functions:

Computes the RMSD in 3D. Provides also derivatives.

SUBROUTINErmsd3(particle_set, r, r0, output_unit, weights, my_val, rotate, transl, rot, drmsd3)

Computes the RMSD in 3D. Provides also derivatives.

Arguments:
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(inout)
:: r(:) ...
REAL(dp),
INTENT(inout)
:: r0(:) ...
INTEGER,
INTENT(in)
:: output_unit ...
REAL(dp),
INTENT(in),
OPTIONAL
:: weights(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: my_val ...
LOGICAL,
INTENT(in),
OPTIONAL
:: rotate ...
REAL(dp),
INTENT(out),
OPTIONAL
:: transl(:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: rot(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: drmsd3(:,:) ...