src/gromacs/topology/forcefieldparameters.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) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2018, 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 "forcefieldparameters.h"
  40
  41 #include "gromacs/utility/basedefinitions.h"
  42 #include "gromacs/utility/txtdump.h"
  43
  44 static void pr_cmap(FILE *fp, int indent, const char *title,
  45                     const gmx_cmap_t *cmap_grid, gmx_bool bShowNumbers)
  46 {
  47     int  i, j, nelem;
  48     real dx, idx;
  49
  50     dx    = 360.0 / cmap_grid->grid_spacing;
  51     nelem = cmap_grid->grid_spacing*cmap_grid->grid_spacing;
  52
  53     if (available(fp, cmap_grid, indent, title))
  54     {
  55         fprintf(fp, "%s\n", title);
  56
  57         for (i = 0; i < static_cast<int>(cmap_grid->cmapdata.size()); i++)
  58         {
  59             idx = -180.0;
  60             fprintf(fp, "%8s %8s %8s %8s\n", "V", "dVdx", "dVdy", "d2dV");
  61
  62             fprintf(fp, "grid[%3d]={\n", bShowNumbers ? i : -1);
  63
  64             for (j = 0; j < nelem; j++)
  65             {
  66                 if ( (j%cmap_grid->grid_spacing) == 0)
  67                 {
  68                     fprintf(fp, "%8.1f\n", idx);
  69                     idx += dx;
  70                 }
  71
  72                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4]);
  73                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4+1]);
  74                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j*4+2]);
  75                 fprintf(fp, "%8.3f\n", cmap_grid->cmapdata[i].cmap[j*4+3]);
  76             }
  77             fprintf(fp, "\n");
  78         }
  79     }
  80
  81 }
  82
  83 void pr_ffparams(FILE *fp, int indent, const char *title,
  84                  const gmx_ffparams_t *ffparams,
  85                  gmx_bool bShowNumbers)
  86 {
  87     int i;
  88
  89     indent = pr_title(fp, indent, title);
  90     pr_indent(fp, indent);
  91     fprintf(fp, "atnr=%d\n", ffparams->atnr);
  92     pr_indent(fp, indent);
  93     fprintf(fp, "ntypes=%d\n", ffparams->numTypes());
  94     for (i = 0; i < ffparams->numTypes(); i++)
  95     {
  96         pr_indent(fp, indent+INDENT);
  97         fprintf(fp, "functype[%d]=%s, ",
  98                 bShowNumbers ? i : -1,
  99                 interaction_function[ffparams->functype[i]].name);
 100         pr_iparams(fp, ffparams->functype[i], &ffparams->iparams[i]);
 101     }
 102     pr_double(fp, indent, "reppow", ffparams->reppow);
 103     pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);
 104     pr_cmap(fp, indent, "cmap", &ffparams->cmap_grid, bShowNumbers);
 105 }