Gromacs  2016.4
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Functions | Variables
#include <cstdio>
#include "gromacs/topology/ifunc.h"
+ Include dependency graph for orires.h:

Description

Declares functions for handling orientation restraints.

Functions

void init_orires (FILE *fplog, const gmx_mtop_t *mtop, rvec x[], const t_inputrec *ir, const t_commrec *cr, t_oriresdata *od, t_state *state)
 Decides whether orientation restraints can work, and initializes all the orientation restraint stuff in *od (and assumes *od is already allocated.
 
real calc_orires_dev (const gmx_multisim_t *ms, int nfa, const t_iatom fa[], const t_iparams ip[], const t_mdatoms *md, const rvec x[], const t_pbc *pbc, t_fcdata *fcd, history_t *hist)
 Calculates the time averaged D matrices, the S matrix for each experiment. More...
 
void diagonalize_orires_tensors (t_oriresdata *od)
 Diagonalizes the order tensor(s) of the orienation restraints. More...
 
void print_orires_log (FILE *log, t_oriresdata *od)
 Prints order parameter, eigenvalues and eigenvectors to the log file.
 
void update_orires_history (t_fcdata *fcd, history_t *hist)
 Copies the new time averages that have been calculated in calc_orires_dev.
 

Variables

t_ifunc orires
 Calculates the orientation restraint forces.
 

Function Documentation

real calc_orires_dev ( const gmx_multisim_t *  ms,
int  nfa,
const t_iatom  fa[],
const t_iparams  ip[],
const t_mdatoms md,
const rvec  x[],
const t_pbc pbc,
t_fcdata *  fcd,
history_t *  hist 
)

Calculates the time averaged D matrices, the S matrix for each experiment.

Returns the weighted RMS deviation of the orientation restraints.

void diagonalize_orires_tensors ( t_oriresdata *  od)

Diagonalizes the order tensor(s) of the orienation restraints.

For each experiment eig containts first 3 eigenvalues and then the 3 eigenvectors. The eigenvalues are ordered on magnitude.