disre.h File Reference

#include <cstdio>
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"

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Description

Declares functions for handling distance restraints.

Functions
void	init_disres (FILE *fplog, const gmx_mtop_t *mtop, t_inputrec *ir, const t_commrec *cr, t_fcdata *fcd, t_state *state, gmx_bool bIsREMD)
	Initiates *fcd data. More...
void	calc_disres_R_6 (const t_commrec *cr, int nfa, const t_iatom *fa, const rvec *x, const t_pbc *pbc, t_fcdata *fcd, history_t *hist)
	Calculates r and r^-3 (inst. and time averaged) for all pairs and the ensemble averaged r^-6 (inst. and time averaged) for all restraints.
void	update_disres_history (t_fcdata *fcd, history_t *hist)
	Copies the new time averages that have been calculated in calc_disres_R_6.

Variables
t_ifunc	ta_disres
	Calculates the distance restraint forces, return the potential.

Function Documentation

void init_disres	(	FILE *	fplog,
		const gmx_mtop_t *	mtop,
		t_inputrec *	ir,
		const t_commrec *	cr,
		t_fcdata *	fcd,
		t_state *	state,
		gmx_bool	bIsREMD
	)

Initiates *fcd data.

Must be called once, nbonds is the number of iatoms in the ilist of the idef struct. When time averaging is used, the history is initialized in state, unless it was read before from a checkpoint file. The implementation of distance restraints with -multi must differ according to whether REMD is active.