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#include <cstdio>
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"
+ Include dependency graph for disre.h:

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.