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, RefCoordScaling 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[], gmx::ForceWithVirial *forceWithVirial, const t_pbc *pbc, RefCoordScaling refcoord_scaling, PbcType pbcType, const rvec com)
	Compute energies and forces for flat-bottomed position restraints. More...
template<bool computeForce>
real	posres (int nbonds, const t_iatom forceatoms[], const t_iparams forceparams[], const rvec x[], gmx::ForceWithVirial *forceWithVirial, const struct t_pbc *pbc, real lambda, real *dvdlambda, RefCoordScaling refcoord_scaling, PbcType pbcType, const rvec comA, const rvec comB)
	Compute energies and forces, when requested, 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[],
		gmx::ForceWithVirial *	forceWithVirial,
		const t_pbc *	pbc,
		RefCoordScaling	refcoord_scaling,
		PbcType	pbcType,
		const rvec	com
	)

Compute energies and forces for flat-bottomed position restraints.

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

template<bool computeForce>

real anonymous_namespace{position_restraints.cpp}::posres	(	int	nbonds,
		const t_iatom	forceatoms[],
		const t_iparams	forceparams[],
		const rvec	x[],
		gmx::ForceWithVirial *	forceWithVirial,
		const struct t_pbc *	pbc,
		real	lambda,
		real *	dvdlambda,
		RefCoordScaling	refcoord_scaling,
		PbcType	pbcType,
		const rvec	comA,
		const rvec	comB
	)

Compute energies and forces, when requested, for position restraints.

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