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/*
* $Id: orires.h,v 1.12 2004/08/23 14:22:02 hess Exp $
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _orires_h
#define _orires_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#ifdef CPLUSPLUS
extern "C" {
#endif
#include "sysstuff.h"
#include "typedefs.h"
extern void init_orires(FILE *fplog,int nfa,const t_iatom forceatoms[],
const t_iparams ip[],
rvec x[],const t_mdatoms *md,const t_inputrec *ir,
const t_commrec *mcr,t_oriresdata *od);
/* Initializes all the orientation restraint stuff in *od */
extern real calc_orires_dev(const t_commrec *mcr,
int nfa,const t_iatom fa[],const t_iparams ip[],
const t_mdatoms *md,const rvec x[],
const t_pbc *pbc,t_fcdata *fcd);
/*
* Calculates the time averaged D matrices, the S matrix for each experiment.
* Returns the weighted RMS deviation of the orientation restraints.
*/
extern 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.
*/
extern void print_orires_log(FILE *log,t_oriresdata *od);
/* Print order parameter, eigenvalues and eigenvectors to the log file */
extern t_ifunc orires;
/* Does only the orientation restraint force calculation */
#ifdef CPLUSPLUS
}
#endif
#endif /* _orires_h */
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