/*
 * $Id: fcdata.h,v 1.7 2003/11/17 21:50:44 spoel 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:
 * GRoups of Organic Molecules in ACtion for Science
 */
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

typedef real rvec5[5];

/* Distance restraining stuff */
typedef struct {
  int  dr_weighting;  /* Weighting of pairs in one restraint              */
  bool dr_bMixed;     /* Use sqrt of the instantaneous times              *
		       * the time averaged violation                      */
  real dr_fc;	      /* Force constant for disres,                       *
		       * which is multiplied by a (possibly)              *
		       * different factor for each restraint              */
  real dr_tau;	      /* Time constant for disres		          */
  real ETerm;         /* multiplication factor for time averaging         */
  real ETerm1;        /* 1 - ETerm1                                       */
  real exp_min_t_tau; /* Factor for slowly switching on the force         */
  int  nr;            /* The number of distance restraints                */
  int  npr;           /* The number of distance restraint pairs           */
  real sumviol;       /* The sum of violations                            */
  real *rt;           /* The calculated instantaneous distance (npr)      */
  real *rav;          /* The calculated time averaged distance (npr)      */
  real *Rtl_6;        /* The calculated instantaneous r^-6 (nr)           */
  real *Rt_6;         /* The calculated inst. ens. averaged r^-6 (nr)     */
  real *Rav_6;        /* The calculated time and ens. averaged r^-6 (nr)  */
} t_disresdata;

/* Orientation restraining stuff */
typedef struct {
  real   fc;          /* Force constant for the restraints                  */
  real   edt;         /* Multiplication factor for time averaging           */
  real   edt1;        /* 1 - edt                                            */
  real   exp_min_t_tau; /* Factor for slowly switching on the force         */
  int    nr;          /* The number of orientation restraints               */
  int    nex;         /* The number of experiments                          */
  int  nref;          /* The number of atoms for the fit                    */
  real invmref;       /* The inverse total mass of the fit atoms            */
  real *mref;         /* The masses of the reference atoms                  */
  rvec *xref;         /* The reference coordinates for the fit (nref)       */
  rvec *xtmp;         /* Temporary array for fitting (nref)                 */
  matrix R;           /* Rotation matrix to rotate to the reference coor.   */
  tensor *S;          /* Array of order tensors for each expiriment (nexp)  */
  rvec5  *Dinsl;      /* The order matrix D for all restraints (nr x 5)     */
  rvec5  *Dins;       /* The ensemble averaged D (nr x 5)                   */
  rvec5  *Dtav;       /* The time and ensemble averaged D (nr x 5)          */
  real   *oinsl;      /* The calculated instantaneous orientations          */
  real   *oins;       /* The calculated emsemble averaged orientations      */
  real   *otav;       /* The calculated time and ensemble averaged orient.  */
  real   rmsdev;      /* The weighted (using kfac) RMS deviation            */
  rvec5  *tmp;        /* An array of temporary 5-vectors (nex);             */ 
  real   ***TMP;      /* An array of temporary 5x5 matrices (nex);          */
} t_oriresdata;

/* Dihedral restraining stuff */
typedef struct {
  real dihre_fc;        /* Force constant for dihres,                       
			 * which is multiplied by a (possibly)              
			 * different factor for each restraint            */
  real dihre_tau;	/* Time constant for dihres		               */

  real ETerm;         /* multiplication factor for time averaging         */
  real ETerm1;        /* 1 - ETerm1                                       */
  real exp_min_t_tau; /* Factor for slowly switching on the force         */
  int  nr;            /* The number of dihedral restraints                */
  int  ndih;          /* The number of dihedral restraint pairs           */
  real *diht;         /* The calculated instantaneous dihedrals (npr)     */
  real *dihav;        /* The calculated time averaged dihedrals (npr)     */
  real RMSviol;       /* The root-mean-square of violations (degrees)     */  
} t_dihresdata;

/* 
 * Data struct used in the force calculation routines
 * for storing information which is needed in following steps
 * (for instance for time averaging in distance retraints)
 * or for storing output, since force routines only return the potential.
 */
typedef struct {
  t_disresdata disres;
  t_oriresdata orires;
  t_dihresdata dihres;
} t_fcdata;
