include/types/fcdata.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 typedef real rvec5[5];
  40
  41 /* Distance restraining stuff */
  42 typedef struct {
  43   int  dr_weighting;  /* Weighting of pairs in one restraint              */
  44   bool dr_bMixed;     /* Use sqrt of the instantaneous times              *
  45                        * the time averaged violation                      */
  46   real dr_fc;         /* Force constant for disres,                       *
  47                        * which is multiplied by a (possibly)              *
  48                        * different factor for each restraint              */
  49   real dr_tau;        /* Time constant for disres                         */
  50   real ETerm;         /* multiplication factor for time averaging         */
  51   real ETerm1;        /* 1 - ETerm1                                       */
  52   real exp_min_t_tau; /* Factor for slowly switching on the force         */
  53   int  nres;          /* The number of distance restraints                */
  54   int  npair;         /* The number of distance restraint pairs           */
  55   real sumviol;       /* The sum of violations                            */
  56   real *rt;           /* The calculated instantaneous distance (npr)      */
  57   real *rm3tav;       /* The calculated time averaged distance (npr)      */
  58   real *Rtl_6;        /* The calculated instantaneous r^-6 (nr)           */
  59   real *Rt_6;         /* The calculated inst. ens. averaged r^-6 (nr)     */
  60   real *Rtav_6;       /* The calculated time and ens. averaged r^-6 (nr)  */
  61   int  nsystems;      /* The number of systems for ensemble averaging     */
  62 #ifdef GMX_MPI
  63   MPI_Comm mpi_comm_ensemble; /* For ensemble averaging                   */
  64 #endif
  65 } t_disresdata;
  66
  67
  68 /* Orientation restraining stuff */
  69 typedef struct {
  70   real   fc;          /* Force constant for the restraints                  */
  71   real   edt;         /* Multiplication factor for time averaging           */
  72   real   edt1;        /* 1 - edt                                            */
  73   real   exp_min_t_tau; /* Factor for slowly switching on the force         */
  74   int    nr;          /* The number of orientation restraints               */
  75   int    nex;         /* The number of experiments                          */
  76   int  nref;          /* The number of atoms for the fit                    */
  77   real *mref;         /* The masses of the reference atoms                  */
  78   rvec *xref;         /* The reference coordinates for the fit (nref)       */
  79   rvec *xtmp;         /* Temporary array for fitting (nref)                 */
  80   matrix R;           /* Rotation matrix to rotate to the reference coor.   */
  81   tensor *S;          /* Array of order tensors for each experiment (nexp)  */
  82   rvec5  *Dinsl;      /* The order matrix D for all restraints (nr x 5)     */
  83   rvec5  *Dins;       /* The ensemble averaged D (nr x 5)                   */
  84   rvec5  *Dtav;       /* The time and ensemble averaged D (nr x 5)          */
  85   real   *oinsl;      /* The calculated instantaneous orientations          */
  86   real   *oins;       /* The calculated emsemble averaged orientations      */
  87   real   *otav;       /* The calculated time and ensemble averaged orient.  */
  88   real   rmsdev;      /* The weighted (using kfac) RMS deviation            */
  89   rvec5  *tmp;        /* An array of temporary 5-vectors (nex);             */
  90   real   ***TMP;      /* An array of temporary 5x5 matrices (nex);          */
  91   real   *eig;        /* Eigenvalues/vectors, for output only (nex x 12)    */
  92 } t_oriresdata;
  93
  94 /*
  95  * Data struct used in the force calculation routines
  96  * for storing the tables for bonded interactions and
  97  * for storing information which is needed in following steps
  98  * (for instance for time averaging in distance retraints)
  99  * or for storing output, since force routines only return the potential.
 100  */
 101 typedef struct {
 102   bondedtable_t *bondtab;
 103   bondedtable_t *angletab;
 104   bondedtable_t *dihtab;
 105
 106   t_disresdata disres;
 107   t_oriresdata orires;
 108   real         dihre_fc;
 109 } t_fcdata;