orires.h File Reference

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

Include dependency graph for orires.h:

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.

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.