position_restraints.h File Reference

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

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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
real	posres_wrapper (gmx::ArrayRef< const int > iatoms, gmx::ArrayRef< const t_iparams > iparamsPosres, const t_pbc &pbc, const rvec *x, gmx::ArrayRef< const real > lambda, const t_forcerec *fr, const gmx::ArrayRef< const unsigned short > refScaleComIndices, gmx::ArrayRef< gmx::RVec > centersOfMassScaledBuffer, gmx::ArrayRef< gmx::RVec > centersOfMassBScaledBuffer, gmx::ArrayRef< rvec4 > forces, gmx::RVec *virial, real *dvdl)
	Helper function that wraps calls to posres. More...
void	posres_wrapper_lambda (struct gmx_wallcycle *wcycle, const InteractionDefinitions &idef, const t_pbc &pbc, const rvec x[], gmx_enerdata_t *enerd, gmx::ArrayRef< const real > lambda, const t_forcerec *fr, const gmx::ArrayRef< const unsigned short > refScaleComIndices, gmx::ArrayRef< gmx::RVec > centersOfMassScaledBuffer, gmx::ArrayRef< gmx::RVec > centersOfMassBScaledBuffer)
	Helper function that wraps calls to posres for free-energy pertubation.
real	fbposres_wrapper (gmx::ArrayRef< const int > iatoms, gmx::ArrayRef< const t_iparams > iparamsFBPosres, const t_pbc &pbc, const rvec *x, const t_forcerec *fr, const gmx::ArrayRef< const unsigned short > refScaleComIndices, gmx::ArrayRef< gmx::RVec > centersOfMassScaledBuffer, gmx::ArrayRef< rvec4 > forces, gmx::RVec *virial)
	Helper function that wraps calls to fbposres for free-energy perturbation. More...

Function Documentation

real fbposres_wrapper	(	gmx::ArrayRef< const int >	iatoms,
		gmx::ArrayRef< const t_iparams >	iparamsFBPosres,
		const t_pbc &	pbc,
		const rvec *	x,
		const t_forcerec *	fr,
		const gmx::ArrayRef< const unsigned short >	refScaleComIndices,
		gmx::ArrayRef< gmx::RVec >	centersOfMassScaledBuffer,
		gmx::ArrayRef< rvec4 >	forces,
		gmx::RVec *	virial
	)

Helper function that wraps calls to fbposres for free-energy perturbation.

Returns

the potential

real posres_wrapper	(	gmx::ArrayRef< const int >	iatoms,
		gmx::ArrayRef< const t_iparams >	iparamsPosres,
		const t_pbc &	pbc,
		const rvec *	x,
		gmx::ArrayRef< const real >	lambda,
		const t_forcerec *	fr,
		const gmx::ArrayRef< const unsigned short >	refScaleComIndices,
		gmx::ArrayRef< gmx::RVec >	centersOfMassScaledBuffer,
		gmx::ArrayRef< gmx::RVec >	centersOfMassBScaledBuffer,
		gmx::ArrayRef< rvec4 >	forces,
		gmx::RVec *	virial,
		real *	dvdl
	)

Helper function that wraps calls to posres.

Returns

the potential