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
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #ifdef __cplusplus
  40 extern "C" {
  41 #endif
  42
  43 typedef real rvec5[5];
  44
  45 /* Distance restraining stuff */
  46 typedef struct {
  47   int  dr_weighting;  /* Weighting of pairs in one restraint              */
  48   bool dr_bMixed;     /* Use sqrt of the instantaneous times              *
  49                        * the time averaged violation                      */
  50   real dr_fc;         /* Force constant for disres,                       *
  51                        * which is multiplied by a (possibly)              *
  52                        * different factor for each restraint              */
  53   real dr_tau;        /* Time constant for disres                         */
  54   real ETerm;         /* multiplication factor for time averaging         */
  55   real ETerm1;        /* 1 - ETerm1                                       */
  56   real exp_min_t_tau; /* Factor for slowly switching on the force         */
  57   int  nres;          /* The number of distance restraints                */
  58   int  npair;         /* The number of distance restraint pairs           */
  59   real sumviol;       /* The sum of violations                            */
  60   real *rt;           /* The calculated instantaneous distance (npr)      */
  61   real *rm3tav;       /* The calculated time averaged distance (npr)      */
  62   real *Rtl_6;        /* The calculated instantaneous r^-6 (nr)           */
  63   real *Rt_6;         /* The calculated inst. ens. averaged r^-6 (nr)     */
  64   real *Rtav_6;       /* The calculated time and ens. averaged r^-6 (nr)  */
  65   int  nsystems;      /* The number of systems for ensemble averaging     */
  66 #ifdef GMX_MPI
  67   MPI_Comm mpi_comm_ensemble; /* For ensemble averaging                   */
  68 #endif
  69 } t_disresdata;
  70
  71
  72 /* Orientation restraining stuff */
  73 typedef struct {
  74   real   fc;          /* Force constant for the restraints                  */
  75   real   edt;         /* Multiplication factor for time averaging           */
  76   real   edt_1;        /* 1 - edt                                            */
  77   real   exp_min_t_tau; /* Factor for slowly switching on the force         */
  78   int    nr;          /* The number of orientation restraints               */
  79   int    nex;         /* The number of experiments                          */
  80   int  nref;          /* The number of atoms for the fit                    */
  81   real *mref;         /* The masses of the reference atoms                  */
  82   rvec *xref;         /* The reference coordinates for the fit (nref)       */
  83   rvec *xtmp;         /* Temporary array for fitting (nref)                 */
  84   matrix R;           /* Rotation matrix to rotate to the reference coor.   */
  85   tensor *S;          /* Array of order tensors for each experiment (nexp)  */
  86   rvec5  *Dinsl;      /* The order matrix D for all restraints (nr x 5)     */
  87   rvec5  *Dins;       /* The ensemble averaged D (nr x 5)                   */
  88   rvec5  *Dtav;       /* The time and ensemble averaged D (nr x 5)          */
  89   real   *oinsl;      /* The calculated instantaneous orientations          */
  90   real   *oins;       /* The calculated emsemble averaged orientations      */
  91   real   *otav;       /* The calculated time and ensemble averaged orient.  */
  92   real   rmsdev;      /* The weighted (using kfac) RMS deviation            */
  93   rvec5  *tmp;        /* An array of temporary 5-vectors (nex);             */
  94   real   ***TMP;      /* An array of temporary 5x5 matrices (nex);          */
  95   real   *eig;        /* Eigenvalues/vectors, for output only (nex x 12)    */
  96 } t_oriresdata;
  97
  98 /*
  99  * Data struct used in the force calculation routines
 100  * for storing the tables for bonded interactions and
 101  * for storing information which is needed in following steps
 102  * (for instance for time averaging in distance retraints)
 103  * or for storing output, since force routines only return the potential.
 104  */
 105 typedef struct {
 106   bondedtable_t *bondtab;
 107   bondedtable_t *angletab;
 108   bondedtable_t *dihtab;
 109
 110   t_disresdata disres;
 111   t_oriresdata orires;
 112   real         dihre_fc;
 113 } t_fcdata;
 114
 115 #ifdef __cplusplus
 116 }
 117 #endif
 118