anonymous_namespace{position-restraints.cpp} Namespace Reference

Functions
void	posres_dx (const rvec x, const rvec pos0A, const rvec pos0B, const rvec comA_sc, const rvec comB_sc, real lambda, const t_pbc *pbc, int refcoord_scaling, int npbcdim, rvec dx, rvec rdist, rvec dpdl)
	returns dx, rdist, and dpdl for functions posres() and fbposres()
real	do_fbposres_cylinder (int fbdim, rvec fm, rvec dx, real rfb, real kk, gmx_bool bInvert)
	Computes forces and potential for flat-bottom cylindrical restraints. Returns the flat-bottom potential.
real	fbposres (int nbonds, const t_iatom forceatoms[], const t_iparams forceparams[], const rvec x[], rvec f[], rvec vir_diag, const t_pbc *pbc, int refcoord_scaling, int ePBC, rvec com)
	Adds forces of flat-bottomed positions restraints to f[] and fixes vir_diag. More...
real	posres (int nbonds, const t_iatom forceatoms[], const t_iparams forceparams[], const rvec x[], rvec f[], rvec vir_diag, const struct t_pbc *pbc, real lambda, real *dvdlambda, int refcoord_scaling, int ePBC, rvec comA, rvec comB)
	Compute energies and forces for position restraints. More...

Function Documentation

real anonymous_namespace{position-restraints.cpp}::fbposres	(	int	nbonds,
		const t_iatom	forceatoms[],
		const t_iparams	forceparams[],
		const rvec	x[],
		rvec	f[],
		rvec	vir_diag,
		const t_pbc *	pbc,
		int	refcoord_scaling,
		int	ePBC,
		rvec	com
	)

Adds forces of flat-bottomed positions restraints to f[] and fixes vir_diag.

Returns the flat-bottomed potential. Same PBC treatment as in normal position restraints

real anonymous_namespace{position-restraints.cpp}::posres	(	int	nbonds,
		const t_iatom	forceatoms[],
		const t_iparams	forceparams[],
		const rvec	x[],
		rvec	f[],
		rvec	vir_diag,
		const struct t_pbc *	pbc,
		real	lambda,
		real *	dvdlambda,
		int	refcoord_scaling,
		int	ePBC,
		rvec	comA,
		rvec	comB
	)

Compute energies and forces for position restraints.

Note that position restraints require a different pbc treatment from other bondeds