src/gromacs/topology/forcefieldparameters.cpp

   1 /*
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  38 #include "gmxpre.h"
  39
  40 #include "forcefieldparameters.h"
  41
  42 #include "gromacs/utility/basedefinitions.h"
  43 #include "gromacs/utility/txtdump.h"
  44
  45 static void pr_cmap(FILE* fp, int indent, const char* title, const gmx_cmap_t* cmap_grid, gmx_bool bShowNumbers)
  46 {
  47     int  j, nelem;
  48     real dx, idx;
  49
  50     if (cmap_grid->grid_spacing != 0)
  51     {
  52         dx = 360.0 / cmap_grid->grid_spacing;
  53     }
  54     else
  55     {
  56         dx = 0;
  57     }
  58     nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
  59
  60     if (available(fp, cmap_grid, indent, title))
  61     {
  62         fprintf(fp, "%s\n", title);
  63
  64         for (gmx::index i = 0; i < gmx::ssize(cmap_grid->cmapdata); i++)
  65         {
  66             idx = -180.0;
  67             fprintf(fp, "%8s %8s %8s %8s\n", "V", "dVdx", "dVdy", "d2dV");
  68
  69             fprintf(fp, "grid[%3zd]={\n", bShowNumbers ? i : -1);
  70
  71             for (j = 0; j < nelem; j++)
  72             {
  73                 if ((j % cmap_grid->grid_spacing) == 0)
  74                 {
  75                     fprintf(fp, "%8.1f\n", idx);
  76                     idx += dx;
  77                 }
  78
  79                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4]);
  80                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4 + 1]);
  81                 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4 + 2]);
  82                 fprintf(fp, "%8.3f\n", cmap_grid->cmapdata[i].cmap[j * 4 + 3]);
  83             }
  84             fprintf(fp, "\n");
  85         }
  86     }
  87 }
  88
  89 void pr_ffparams(FILE* fp, int indent, const char* title, const gmx_ffparams_t* ffparams, gmx_bool bShowNumbers)
  90 {
  91     int i;
  92
  93     indent = pr_title(fp, indent, title);
  94     pr_indent(fp, indent);
  95     fprintf(fp, "atnr=%d\n", ffparams->atnr);
  96     pr_indent(fp, indent);
  97     fprintf(fp, "ntypes=%d\n", ffparams->numTypes());
  98     for (i = 0; i < ffparams->numTypes(); i++)
  99     {
 100         pr_indent(fp, indent + INDENT);
 101         fprintf(fp, "functype[%d]=%s, ", bShowNumbers ? i : -1,
 102                 interaction_function[ffparams->functype[i]].name);
 103         pr_iparams(fp, ffparams->functype[i], ffparams->iparams[i]);
 104     }
 105     pr_double(fp, indent, "reppow", ffparams->reppow);
 106     pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);
 107     pr_cmap(fp, indent, "cmap", &ffparams->cmap_grid, bShowNumbers);
 108 }