rmsd Module Reference

Defines functions to perform rmsd in 3D. More...

Functions/Subroutines
subroutine, public	rmsd3 (particle_set, r, r0, output_unit, weights, my_val, rotate, transl, rot, drmsd3)
	Computes the RMSD in 3D. Provides also derivatives. More...

Detailed Description

Defines functions to perform rmsd in 3D.

Author

Teodoro Laino 09.2006

Function/Subroutine Documentation

rmsd3()

subroutine, public rmsd::rmsd3	(	type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), intent(inout)	r,
		real(kind=dp), dimension(:), intent(inout)	r0,
		integer, intent(in)	output_unit,
		real(kind=dp), dimension(:), intent(in), optional	weights,
		real(kind=dp), intent(out), optional	my_val,
		logical, intent(in), optional	rotate,
		real(kind=dp), dimension(:), intent(out), optional	transl,
		real(kind=dp), dimension(:, :), intent(inout), optional	rot,
		real(kind=dp), dimension(:, :), intent(inout), optional	drmsd3
	)

Computes the RMSD in 3D. Provides also derivatives.

Parameters

particle_set	...
r	...
r0	...
output_unit	...
weights	...
my_val	...
rotate	...
transl	...
rot	...
drmsd3	...

Author

Teodoro Laino 08.2006

Note

Optional arguments: my_val -> gives back the value of the RMSD transl -> provides the translational vector rotate -> if .true. gives back in r the coordinates rotated in order to minimize the RMSD3 rot -> provides the rotational matrix drmsd3 -> derivatives of RMSD3 w.r.t. atomic positions

Definition at line 51 of file rmsd.F.

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