src/tools/recomb.c

   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
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
  23  * inclusion in the official distribution, but derived work must not
  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Green Red Orange Magenta Azure Cyan Skyblue
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include "recomb.h"
  40 #include "futil.h"
  41 #include "wgms.h"
  42 #include "smalloc.h"
  43
  44 real *read_gammaf(char *fn,int nframes)
  45 {
  46   FILE   *in;
  47   real   *gf;
  48   double y;
  49   int    i;
  50
  51   snew(gf,nframes);
  52   in=ffopen(fn,"r");
  53   for(i=0; (i<nframes); i++) {
  54     fscanf(in,"%lf",&y);
  55     gf[i]=y;
  56   }
  57   ffclose(in);
  58   fprintf(stderr,"Succesfully read gamma\n");
  59   return gf;
  60 }
  61
  62 void recombine(char *base,char *gammaf,int nskip,
  63                int nframes,int nev,int natoms,
  64                rvec *ev[],real *evprj[],
  65                rvec yav[],atom_id all_index[])
  66 {
  67   static char *format=
  68     "Recombined projection of Gamma trj (EV %d) in Cartesian Space\n";
  69   FILE *out;
  70   rvec *xxx,*evptr;
  71   real *gamma;
  72   real prj;
  73   char buf[256];
  74   int  i,j,n;
  75   real gt;
  76
  77   gamma=read_gammaf(gammaf,nframes);
  78   snew(xxx,natoms);
  79   for(n=0; (n<nev); n++) {
  80     sprintf(buf,"%s%d",base,n+1);
  81     out=ffopen(buf,"w");
  82     fprintf(out,format,n+1);
  83     fprintf(stderr,format,n+1);
  84     evptr=ev[n];
  85
  86     for(j=0; (j<nframes); j++) {
  87       if ((j % 50) == 0)
  88         fprintf(stderr,"\r frame %d",j);
  89       if ((nskip == 0) || ((j % nskip) == 0)) {
  90         gt=1.0/gamma[j];
  91         prj=evprj[n][j];
  92         for(i=0; (i<natoms); i++) {
  93           xxx[i][XX]=(yav[i][XX]+prj*evptr[i][XX])*gt;
  94           xxx[i][YY]=(yav[i][YY]+prj*evptr[i][YY])*gt;
  95           xxx[i][ZZ]=(yav[i][ZZ]+prj*evptr[i][ZZ])*gt;
  96         }
  97         write_gms_ndx(out,natoms,all_index,xxx,NULL);
  98       }
  99     }
 100     ffclose(out);
 101     fprintf(stderr,"\r");
 102   }
 103   fprintf(stderr,"\n");
 104   sfree(xxx);
 105   sfree(gamma);
 106 }