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39 #include "forcefieldparameters.h"
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/txtdump.h"
44 static void pr_cmap(FILE* fp, int indent, const char* title, const gmx_cmap_t* cmap_grid, gmx_bool bShowNumbers)
49 if (cmap_grid->grid_spacing != 0)
51 dx = 360.0 / cmap_grid->grid_spacing;
57 nelem = cmap_grid->grid_spacing * cmap_grid->grid_spacing;
59 if (available(fp, cmap_grid, indent, title))
61 fprintf(fp, "%s\n", title);
63 for (gmx::index i = 0; i < gmx::ssize(cmap_grid->cmapdata); i++)
66 fprintf(fp, "%8s %8s %8s %8s\n", "V", "dVdx", "dVdy", "d2dV");
68 fprintf(fp, "grid[%3zd]={\n", bShowNumbers ? i : -1);
70 for (j = 0; j < nelem; j++)
72 if ((j % cmap_grid->grid_spacing) == 0)
74 fprintf(fp, "%8.1f\n", idx);
78 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4]);
79 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4 + 1]);
80 fprintf(fp, "%8.3f ", cmap_grid->cmapdata[i].cmap[j * 4 + 2]);
81 fprintf(fp, "%8.3f\n", cmap_grid->cmapdata[i].cmap[j * 4 + 3]);
88 void pr_ffparams(FILE* fp, int indent, const char* title, const gmx_ffparams_t* ffparams, gmx_bool bShowNumbers)
92 indent = pr_title(fp, indent, title);
93 pr_indent(fp, indent);
94 fprintf(fp, "atnr=%d\n", ffparams->atnr);
95 pr_indent(fp, indent);
96 fprintf(fp, "ntypes=%d\n", ffparams->numTypes());
97 for (i = 0; i < ffparams->numTypes(); i++)
99 pr_indent(fp, indent + INDENT);
100 fprintf(fp, "functype[%d]=%s, ", bShowNumbers ? i : -1,
101 interaction_function[ffparams->functype[i]].name);
102 pr_iparams(fp, ffparams->functype[i], &ffparams->iparams[i]);
104 pr_double(fp, indent, "reppow", ffparams->reppow);
105 pr_real(fp, indent, "fudgeQQ", ffparams->fudgeQQ);
106 pr_cmap(fp, indent, "cmap", &ffparams->cmap_grid, bShowNumbers);