src/programs/view/filter.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2013, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   8  * and including many others, as listed in the AUTHORS file in the
   9  * top-level source directory and at http://www.gromacs.org.
  10  *
  11  * GROMACS is free software; you can redistribute it and/or
  12  * modify it under the terms of the GNU Lesser General Public License
  13  * as published by the Free Software Foundation; either version 2.1
  14  * of the License, or (at your option) any later version.
  15  *
  16  * GROMACS is distributed in the hope that it will be useful,
  17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  19  * Lesser General Public License for more details.
  20  *
  21  * You should have received a copy of the GNU Lesser General Public
  22  * License along with GROMACS; if not, see
  23  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  24  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  25  *
  26  * If you want to redistribute modifications to GROMACS, please
  27  * consider that scientific software is very special. Version
  28  * control is crucial - bugs must be traceable. We will be happy to
  29  * consider code for inclusion in the official distribution, but
  30  * derived work must not be called official GROMACS. Details are found
  31  * in the README & COPYING files - if they are missing, get the
  32  * official version at http://www.gromacs.org.
  33  *
  34  * To help us fund GROMACS development, we humbly ask that you cite
  35  * the research papers on the package. Check out http://www.gromacs.org.
  36  */
  37 #include "gmxpre.h"
  38
  39 #include <cstdio>
  40 #include <cstring>
  41
  42 #include <algorithm>
  43
  44 #include "gromacs/topology/index.h"
  45 #include "gromacs/utility/cstringutil.h"
  46 #include "gromacs/utility/dir_separator.h"
  47 #include "gromacs/utility/fatalerror.h"
  48 #include "gromacs/utility/futil.h"
  49 #include "gromacs/utility/smalloc.h"
  50
  51 #include "dialogs.h"
  52 #include "xdlghi.h"
  53
  54 t_filter *init_filter(t_atoms *atoms, const char *fn, int natom_trx)
  55 {
  56     t_filter *f;
  57     int       g, i;
  58
  59     snew(f, 1);
  60     if (fn != nullptr)
  61     {
  62         f->grps = init_index(fn, &f->grpnames);
  63     }
  64     else
  65     {
  66         snew(f->grps, 1);
  67         snew(f->grps->index, 1);
  68         analyse(atoms, f->grps, &f->grpnames, false, false);
  69     }
  70     snew(f->bDisable, f->grps->nr);
  71     for (g = 0; g < f->grps->nr; g++)
  72     {
  73         for (i = f->grps->index[g]; i < f->grps->index[g+1] && !f->bDisable[g]; i++)
  74         {
  75             f->bDisable[g] = (f->grps->a[i] >= natom_trx);
  76         }
  77     }
  78
  79     snew(f->bShow, f->grps->nr);
  80
  81     return f;
  82 }
  83
  84 static void FilterCB(t_x11 *x11, int dlg_mess, int /*item_id*/,
  85                      char *set, void *data)
  86 {
  87     int       nset;
  88     t_filter *f;
  89     t_gmx    *gmx;
  90     t_dlg    *dlg;
  91
  92     gmx = (t_gmx *)data;
  93     dlg = gmx->dlgs[edFilter];
  94     f   = gmx->filter;
  95
  96 #ifdef DEBUG
  97     std::printf("item_id: %d, set: %s\n", item_id, set);
  98 #endif
  99     switch (dlg_mess)
 100     {
 101         case DLG_SET:
 102             if (set)
 103             {
 104                 if (sscanf(set, "%10d", &nset) == 1)
 105                 {
 106                     f->bShow[nset] = !f->bShow[nset];
 107                 }
 108             }
 109             break;
 110         case DLG_EXIT:
 111             HideDlg(dlg);
 112             write_gmx(x11, gmx, IDDOFILTER);
 113             break;
 114     }
 115 }
 116
 117 t_dlg *select_filter(t_x11 *x11, t_gmx *gmx)
 118 {
 119     static const char *title = "Group";
 120     static const char *dummy = "\"FALSE\"";
 121     static const char *ok    = "\"Ok\"";
 122     FILE              *tmp;
 123     t_dlg             *dlg;
 124     char               tmpfile[STRLEN];
 125     int                i, j, k, len, tlen, ht, ncol, nrow, x0;
 126
 127     len = std::strlen(title);
 128     for (i = 0; (i < (int)gmx->filter->grps->nr); i++)
 129     {
 130         len = std::max(len, static_cast<int>(std::strlen(gmx->filter->grpnames[i])));
 131     }
 132     len += 2;
 133
 134     ncol = 1+(gmx->filter->grps->nr / 15);
 135     nrow = gmx->filter->grps->nr/ncol;
 136     if (nrow*ncol < gmx->filter->grps->nr)
 137     {
 138         nrow++;
 139     }
 140     if (ncol > 1)
 141     {
 142         ht = 1+(nrow+1)*2+3;
 143     }
 144     else
 145     {
 146         ht = 1+(gmx->filter->grps->nr+1)*2+3;
 147     }
 148     std::strcpy(tmpfile, "filterXXXXXX");
 149     tmp = gmx_fopen_temporary(tmpfile);
 150 #ifdef DEBUG
 151     std::fprintf(stderr, "file: %s\n", tmpfile);
 152 #endif
 153     tlen = 1+ncol*(1+len);
 154     std::fprintf(tmp, "grid %d %d {\n\n", tlen, ht);
 155
 156     for (k = j = 0, x0 = 1; (j < ncol); j++, x0 += len+1)
 157     {
 158         std::fprintf(tmp, "group \"%s-%d\" %d 1 %d %d {\n", title, j+1, x0, len, ht-5);
 159         for (i = 0; (i < nrow) && (k < gmx->filter->grps->nr); i++, k++)
 160         {
 161             if (!gmx->filter->bDisable[k])
 162             {
 163                 std::fprintf(tmp, "checkbox \"%s\" \"%d\" %s %s %s\n",
 164                              gmx->filter->grpnames[k], k, dummy, dummy, dummy);
 165             }
 166             else
 167             {
 168                 std::fprintf(tmp, "statictext { \"  %s\" } \"%d\" %s %s %s\n",
 169                              gmx->filter->grpnames[k], k, dummy, dummy, dummy);
 170             }
 171         }
 172         std::fprintf(tmp, "}\n\n");
 173     }
 174     std::fprintf(tmp, "simple 1 %d %d 2 {\n", ht-3, tlen-2);
 175     std::fprintf(tmp, "defbutton %s %s %s %s %s\n", ok, ok, dummy, dummy, dummy);
 176     std::fprintf(tmp, "}\n\n}\n");
 177     gmx_ffclose(tmp);
 178
 179     dlg = ReadDlg(x11, gmx->wd->self, title, tmpfile,
 180                   0, 0, true, false, FilterCB, gmx);
 181
 182     std::remove(tmpfile);
 183
 184     return dlg;
 185 }