src/gromacs/topology/forcefieldparameters.cpp

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  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     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 (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[%3d]={\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
  90 void pr_ffparams(FILE *fp, int indent, const char *title,
  91                  const gmx_ffparams_t *ffparams,
  92                  gmx_bool bShowNumbers)
  93 {
  94     int i;
  95
  96     indent = pr_title(fp, indent, title);
  97     pr_indent(fp, indent);
  98     fprintf(fp, "atnr=%d\n", ffparams->atnr);
  99     pr_indent(fp, indent);
 100     fprintf(fp, "ntypes=%d\n", ffparams->numTypes());
 101     for (i = 0; i < ffparams->numTypes(); i++)
 102     {
 103         pr_indent(fp, indent+INDENT);
 104         fprintf(fp, "functype[%d]=%s, ",
 105                 bShowNumbers ? i : -1,
 106                 interaction_function[ffparams->functype[i]].name);
 107         pr_iparams(fp, ffparams->functype[i], &ffparams->iparams[i]);
 108     }
 109     pr_double(fp, indent, "reppow", ffparams->reppow);
 110     pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);
 111     pr_cmap(fp, indent, "cmap", &ffparams->cmap_grid, bShowNumbers);
 112 }