#include <cstdio>
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/vectypes.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 orientation 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

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 orientation restraints.

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