src/gmxlib/selection/test_selection.c

   1 /*
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   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
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   7  *          GROningen MAchine for Chemical Simulations
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  11  * Copyright (c) 2001-2009, The GROMACS development team,
  12  * check out http://www.gromacs.org for more information.
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  14  * This program is free software; you can redistribute it and/or
  15  * modify it under the terms of the GNU General Public License
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  30  */
  31 /*! \internal \file
  32  * \brief Testing/debugging tool for the selection engine.
  33  */
  34 #ifdef HAVE_CONFIG_H
  35 #include <config.h>
  36 #endif
  37
  38 #include <copyrite.h>
  39 #include <filenm.h>
  40 #include <macros.h>
  41 #include <smalloc.h>
  42 #include <statutil.h>
  43
  44 #include <trajana.h>
  45
  46 typedef struct
  47 {
  48     bool                     bFrameTree;
  49     int                      nmaxind;
  50     gmx_ana_selcollection_t *sc;
  51 } t_dumpdata;
  52
  53 int
  54 dump_frame(t_topology * top, t_trxframe * fr, t_pbc * pbc,
  55            int nr, gmx_ana_selection_t *sel[], void *data)
  56 {
  57     t_dumpdata         *d = (t_dumpdata *)data;
  58     int                 g, i, n;
  59
  60     fprintf(stderr, "\n");
  61     if (d->bFrameTree)
  62     {
  63         gmx_ana_selcollection_print_tree(stderr, d->sc, TRUE);
  64     }
  65     for (g = 0; g < nr; ++g)
  66     {
  67         gmx_ana_index_dump(sel[g]->g, g, d->nmaxind);
  68         fprintf(stderr, "  Positions (%d pcs):\n", sel[g]->p.nr);
  69         n = sel[g]->p.nr;
  70         if (d->nmaxind >= 0 && n > d->nmaxind)
  71         {
  72             n = d->nmaxind;
  73         }
  74         for (i = 0; i < n; ++i)
  75         {
  76             fprintf(stderr, "    (%.2f,%.2f,%.2f) r=%d, m=%d, b=%d-%d\n",
  77                     sel[g]->p.x[i][XX], sel[g]->p.x[i][YY], sel[g]->p.x[i][ZZ],
  78                     sel[g]->p.m.refid[i], sel[g]->p.m.mapid[i],
  79                     sel[g]->p.m.mapb.index[i]+1,
  80                     sel[g]->p.m.mapb.index[i+1]);
  81         }
  82         if (n < sel[g]->p.nr)
  83         {
  84             fprintf(stderr, "    ...\n");
  85         }
  86     }
  87     fprintf(stderr, "\n");
  88     return 0;
  89 }
  90
  91 static void
  92 print_selections(int nr, gmx_ana_selection_t **sel, int nmaxind)
  93 {
  94     int                 g, i, n;
  95
  96     fprintf(stderr, "\nSelections:\n");
  97     for (g = 0; g < nr; ++g)
  98     {
  99         fprintf(stderr, "  ");
 100         gmx_ana_selection_print_info(sel[g]);
 101         fprintf(stderr, "    ");
 102         gmx_ana_index_dump(sel[g]->g, g, nmaxind);
 103
 104         fprintf(stderr, "    Block (size=%d):", sel[g]->p.m.mapb.nr);
 105         if (!sel[g]->p.m.mapb.index)
 106         {
 107             fprintf(stderr, " (null)");
 108         }
 109         else
 110         {
 111             n = sel[g]->p.m.mapb.nr;
 112             if (nmaxind >= 0 && n > nmaxind)
 113                 n = nmaxind;
 114             for (i = 0; i <= n; ++i)
 115                 fprintf(stderr, " %d", sel[g]->p.m.mapb.index[i]);
 116             if (n < sel[g]->p.m.mapb.nr)
 117                 fprintf(stderr, " ...");
 118         }
 119         fprintf(stderr, "\n");
 120
 121         n = sel[g]->p.m.nr;
 122         if (nmaxind >= 0 && n > nmaxind)
 123             n = nmaxind;
 124         fprintf(stderr, "    RefId:");
 125         if (!sel[g]->p.m.refid)
 126         {
 127             fprintf(stderr, " (null)");
 128         }
 129         else
 130         {
 131             for (i = 0; i < n; ++i)
 132                 fprintf(stderr, " %d", sel[g]->p.m.refid[i]);
 133             if (n < sel[g]->p.m.nr)
 134                 fprintf(stderr, " ...");
 135         }
 136         fprintf(stderr, "\n");
 137
 138         fprintf(stderr, "    MapId:");
 139         if (!sel[g]->p.m.mapid)
 140         {
 141             fprintf(stderr, " (null)");
 142         }
 143         else
 144         {
 145             for (i = 0; i < n; ++i)
 146                 fprintf(stderr, " %d", sel[g]->p.m.mapid[i]);
 147             if (n < sel[g]->p.m.nr)
 148                 fprintf(stderr, " ...");
 149         }
 150         fprintf(stderr, "\n");
 151     }
 152     fprintf(stderr, "\n");
 153 }
 154
 155 int
 156 gmx_test_selection(int argc, char *argv[])
 157 {
 158     const char         *desc[] = {
 159         "This is a test program for selections.",
 160     };
 161
 162     bool                bMaskOnly  = FALSE;
 163     bool                bFrameTree = FALSE;
 164     int                 nref       = 0;
 165     int                 nmaxind    = 20;
 166     t_pargs             pa[] = {
 167         {"-mask",   FALSE, etBOOL, {&bMaskOnly},
 168          "Test position mask functionality"},
 169         {"-frtree", FALSE, etBOOL, {&bFrameTree},
 170          "Print the whole evaluation tree for each frame"},
 171         {"-nref",   FALSE, etINT,  {&nref},
 172          "Number of reference selections to ask for"},
 173         {"-pmax",   FALSE, etINT,  {&nmaxind},
 174          "Maximum number of indices to print in lists (-1 = print all)"},
 175     };
 176
 177     t_filenm            fnm[] = {
 178         {efDAT, "-o", "debug", ffOPTWR},
 179     };
 180
 181     gmx_ana_traj_t       *trj;
 182     t_dumpdata            d;
 183     int                   ngrps;
 184     gmx_ana_selection_t **sel;
 185     output_env_t          oenv;
 186
 187 #define NFILE asize(fnm)
 188
 189     CopyRight(stderr, argv[0]);
 190
 191     gmx_ana_traj_create(&trj, ANA_DEBUG_SELECTION | ANA_USER_SELINIT | ANA_USE_FULLGRPS);
 192     gmx_ana_get_selcollection(trj, &d.sc);
 193     gmx_ana_set_nanagrps(trj, -1);
 194     parse_trjana_args(trj, &argc, argv, 0,
 195                       NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL,
 196                       &oenv);
 197     if (bMaskOnly)
 198     {
 199         gmx_ana_add_flags(trj, ANA_USE_POSMASK);
 200         gmx_ana_selcollection_set_outpostype(d.sc, NULL, TRUE);
 201     }
 202     gmx_ana_set_nrefgrps(trj, nref);
 203     gmx_ana_init_selections(trj);
 204     gmx_ana_get_ngrps(trj, &ngrps);
 205     gmx_ana_get_anagrps(trj, &sel);
 206
 207     d.bFrameTree = bFrameTree;
 208     d.nmaxind    = nmaxind;
 209
 210     print_selections(ngrps, sel, d.nmaxind);
 211
 212     gmx_ana_do(trj, 0, &dump_frame, &d);
 213
 214     print_selections(ngrps, sel, d.nmaxind);
 215
 216     gmx_ana_traj_free(trj);
 217
 218     return 0;
 219 }
 220
 221 int
 222 main(int argc, char *argv[])
 223 {
 224     gmx_test_selection(argc, argv);
 225     return 0;
 226 }