position_restraints.h File Reference

#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"

Include dependency graph for position_restraints.h:

Description

This file contains declarations necessary for low-level functions for computing energies and forces for position restraints.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions
void	posres_wrapper (t_nrnb *nrnb, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec *x, gmx_enerdata_t *enerd, gmx::ArrayRef< const real > lambda, const t_forcerec *fr, gmx::ForceWithVirial *forceWithVirial)
	Helper function that wraps calls to posres.
void	posres_wrapper_lambda (struct gmx_wallcycle *wcycle, const t_lambda *fepvals, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec x[], gmx_enerdata_t *enerd, gmx::ArrayRef< const real > lambda, const t_forcerec *fr)
	Helper function that wraps calls to posres for free-energy pertubation.
void	fbposres_wrapper (t_nrnb *nrnb, const InteractionDefinitions &idef, const struct t_pbc *pbc, const rvec *x, gmx_enerdata_t *enerd, const t_forcerec *fr, gmx::ForceWithVirial *forceWithVirial)
	Helper function that wraps calls to fbposres for free-energy perturbation.