Gromacs  2022.1
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#include <cstdio>
#include "gromacs/topology/ifunc.h"
+ Include dependency graph for orires.h:
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Description

Declares functions for handling orientation restraints.

Classes

class  gmx::ArrayRef< typename >
 STL-like interface to a C array of T (or part of a std container of T). More...
 

Functions

void extendStateWithOriresHistory (const gmx_mtop_t &mtop, const t_inputrec &ir, t_state *globalState)
 Extends globalState with orientation restraint history when there are restraints and time averaging is used.
 
real calc_orires_dev (const gmx_multisim_t *ms, int nfa, const t_iatom fa[], const t_iparams ip[], gmx::ArrayRef< const gmx::RVec > xWholeMolecules, const rvec x[], const t_pbc *pbc, t_oriresdata *oriresdata)
 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.
 
real orires (int nfa, const t_iatom forceatoms[], const t_iparams ip[], const rvec x[], rvec4 f[], rvec fshift[], const t_pbc *pbc, real lambda, real *dvdlambda, gmx::ArrayRef< const real > charge, t_fcdata *fcd, t_disresdata *disresdata, t_oriresdata *oriresdata, int *global_atom_index)
 Calculates the orientation restraint forces.
 
void update_orires_history (const t_oriresdata &oriresdata, history_t *hist)
 Copies the new time averages that have been calculated in calc_orires_dev.
 

Function Documentation

real calc_orires_dev ( const gmx_multisim_t ms,
int  nfa,
const t_iatom  fa[],
const t_iparams  ip[],
gmx::ArrayRef< const gmx::RVec xWholeMolecules,
const rvec  x[],
const t_pbc pbc,
t_oriresdata oriresdata 
)

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.