src/tools/recomb.c

   1 /*
   2  * $Id$
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  *          GROningen MAchine for Chemical Simulations
   9  *
  10  *                        VERSION 3.1
  11  * Copyright (c) 1991-2001, University of Groningen, The Netherlands
  12  * This program is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU General Public License
  14  * as published by the Free Software Foundation; either version 2
  15  * of the License, or (at your option) any later version.
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  17  * If you want to redistribute modifications, please consider that
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  31  */
  32 static char *SRCID_recomb_c = "$Id$";
  33 #include "recomb.h"
  34 #include "futil.h"
  35 #include "wgms.h"
  36 #include "smalloc.h"
  37
  38 real *read_gammaf(char *fn,int nframes)
  39 {
  40   FILE   *in;
  41   real   *gf;
  42   double y;
  43   int    i;
  44
  45   snew(gf,nframes);
  46   in=ffopen(fn,"r");
  47   for(i=0; (i<nframes); i++) {
  48     fscanf(in,"%lf",&y);
  49     gf[i]=y;
  50   }
  51   fclose(in);
  52   fprintf(stderr,"Succesfully read gamma\n");
  53   return gf;
  54 }
  55
  56 void recombine(char *base,char *gammaf,int nskip,
  57                int nframes,int nev,int natoms,
  58                rvec *ev[],real *evprj[],
  59                rvec yav[],atom_id all_index[])
  60 {
  61   static char *format=
  62     "Recombined projection of Gamma trj (EV %d) in Cartesian Space\n";
  63   FILE *out;
  64   rvec *xxx,*evptr;
  65   real *gamma;
  66   real prj;
  67   char buf[256];
  68   int  i,j,n;
  69   real gt;
  70
  71   gamma=read_gammaf(gammaf,nframes);
  72   snew(xxx,natoms);
  73   for(n=0; (n<nev); n++) {
  74     sprintf(buf,"%s%d",base,n+1);
  75     out=ffopen(buf,"w");
  76     fprintf(out,format,n+1);
  77     fprintf(stderr,format,n+1);
  78     evptr=ev[n];
  79
  80     for(j=0; (j<nframes); j++) {
  81       if ((j % 50) == 0)
  82         fprintf(stderr,"\r frame %d",j);
  83       if ((nskip == 0) || ((j % nskip) == 0)) {
  84         gt=1.0/gamma[j];
  85         prj=evprj[n][j];
  86         for(i=0; (i<natoms); i++) {
  87           xxx[i][XX]=(yav[i][XX]+prj*evptr[i][XX])*gt;
  88           xxx[i][YY]=(yav[i][YY]+prj*evptr[i][YY])*gt;
  89           xxx[i][ZZ]=(yav[i][ZZ]+prj*evptr[i][ZZ])*gt;
  90         }
  91         write_gms_ndx(out,natoms,all_index,xxx,NULL);
  92       }
  93     }
  94     fclose(out);
  95     fprintf(stderr,"\r");
  96   }
  97   fprintf(stderr,"\n");
  98   sfree(xxx);
  99   sfree(gamma);
 100 }