src/ngmx/filter.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 -
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  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
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  29  *
  30  * For more info, check our website at http://www.gromacs.org
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  32  * And Hey:
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  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <string.h>
  40 #include "sysstuff.h"
  41 #include "futil.h"
  42 #include "smalloc.h"
  43 #include "macros.h"
  44 #include "index.h"
  45 #include "xdlghi.h"
  46 #include "dialogs.h"
  47 #include "index.h"
  48 #include "gmx_fatal.h"
  49
  50 t_filter *init_filter(t_atoms *atoms, const char *fn, int natom_trx)
  51 {
  52   t_filter *f;
  53   int      g,i;
  54
  55   snew(f,1);
  56   if (fn != NULL)
  57     f->grps=init_index(fn,&f->grpnames);
  58   else {
  59     snew(f->grps,1);
  60     snew(f->grps->index,1);
  61     analyse(atoms,f->grps,&f->grpnames,FALSE,FALSE);
  62   }
  63   snew(f->bDisable,f->grps->nr);
  64   for(g=0; g<f->grps->nr; g++)
  65     for(i=f->grps->index[g]; i<f->grps->index[g+1] && !f->bDisable[g]; i++)
  66       f->bDisable[g] = (f->grps->a[i] >= natom_trx);
  67
  68   snew(f->bShow,f->grps->nr);
  69
  70   return f;
  71 }
  72
  73 static void FilterCB(t_x11 *x11,int dlg_mess,int item_id,
  74                      char *set,void *data)
  75 {
  76   int      nset;
  77   t_filter *f;
  78   t_gmx    *gmx;
  79   t_dlg    *dlg;
  80
  81   gmx=(t_gmx *)data;
  82   dlg=gmx->dlgs[edFilter];
  83   f=gmx->filter;
  84
  85 #ifdef DEBUG
  86   printf("item_id: %d, set: %s\n",item_id,set);
  87 #endif
  88   switch (dlg_mess) {
  89   case DLG_SET:
  90     if (set)
  91       if (sscanf(set,"%d",&nset)==1)
  92         f->bShow[nset]=!f->bShow[nset];
  93     break;
  94   case DLG_EXIT:
  95     HideDlg(dlg);
  96     write_gmx(x11,gmx,IDDOFILTER);
  97     break;
  98   }
  99 }
 100
 101 t_dlg *select_filter(t_x11 *x11,t_gmx *gmx)
 102 {
 103   static const char *title="Group";
 104   static const char *dummy="\"FALSE\"";
 105   static const char *ok="\"Ok\"";
 106   FILE   *tmp;
 107   t_dlg  *dlg;
 108   char   tmpfile[STRLEN];
 109   int    i,j,k,len,tlen,ht,ncol,nrow,x0;
 110
 111   len=strlen(title);
 112   for(i=0; (i<(int)gmx->filter->grps->nr); i++)
 113     len=max(len,(int)strlen(gmx->filter->grpnames[i]));
 114   len+=2;
 115
 116   ncol=1+(gmx->filter->grps->nr / 15);
 117   nrow=gmx->filter->grps->nr/ncol;
 118   if (nrow*ncol < gmx->filter->grps->nr)
 119     nrow++;
 120   if (ncol > 1) {
 121     ht=1+(nrow+1)*2+3;
 122   }
 123   else {
 124     ht=1+(gmx->filter->grps->nr+1)*2+3;
 125   }
 126   strcpy(tmpfile,"filterXXXXXX");
 127   gmx_tmpnam(tmpfile);
 128 #ifdef DEBUG
 129   fprintf(stderr,"file: %s\n",tmpfile);
 130 #endif
 131   if ((tmp = fopen(tmpfile,"w")) == NULL) {
 132     sprintf(tmpfile,"%ctmp%cfilterXXXXXX",DIR_SEPARATOR,DIR_SEPARATOR);
 133     gmx_tmpnam(tmpfile);
 134     if ((tmp = fopen(tmpfile,"w")) == NULL)
 135       gmx_fatal(FARGS,"Can not open tmp file %s",tmpfile);
 136   }
 137   tlen=1+ncol*(1+len);
 138   fprintf(tmp,"grid %d %d {\n\n",tlen,ht);
 139
 140   for(k=j=0,x0=1; (j<ncol); j++,x0+=len+1) {
 141     fprintf(tmp,"group \"%s-%d\" %d 1 %d %d {\n",title,j+1,x0,len,ht-5);
 142     for(i=0; (i<nrow) && (k<gmx->filter->grps->nr); i++,k++)
 143       if (!gmx->filter->bDisable[k])
 144         fprintf(tmp,"checkbox \"%s\" \"%d\" %s %s %s\n",
 145                 gmx->filter->grpnames[k],k,dummy,dummy,dummy);
 146       else
 147         fprintf(tmp,"statictext { \"  %s\" } \"%d\" %s %s %s\n",
 148                 gmx->filter->grpnames[k],k,dummy,dummy,dummy);
 149     fprintf(tmp,"}\n\n");
 150   }
 151   fprintf(tmp,"simple 1 %d %d 2 {\n",ht-3,tlen-2);
 152   fprintf(tmp,"defbutton %s %s %s %s %s\n",ok,ok,dummy,dummy,dummy);
 153   fprintf(tmp,"}\n\n}\n");
 154   fclose(tmp);
 155
 156   dlg=ReadDlg(x11,gmx->wd->self,title,x11->fg,x11->bg,tmpfile,
 157               0,0,TRUE,FALSE,FilterCB,gmx);
 158
 159   remove(tmpfile);
 160
 161   return dlg;
 162 }