void pr_mtop(FILE *fp,int indent,const char *title,gmx_mtop_t *mtop, gmx_bool bShowNumbers) { int mt,mb; if (available(fp,mtop,indent,title)) { indent=pr_title(fp,indent,title); (void) pr_indent(fp,indent); (void) fprintf(fp,"name=\"%s\"\n",*(mtop->name)); pr_int(fp,indent,"#atoms",mtop->natoms); for(mb=0; mb<mtop->nmolblock; mb++) { pr_molblock(fp,indent,"molblock",&mtop->molblock[mb],mb, mtop->moltype,bShowNumbers); } pr_ffparams(fp,indent,"ffparams",&(mtop->ffparams),bShowNumbers); pr_atomtypes(fp,indent,"atomtypes",&(mtop->atomtypes),bShowNumbers); for(mt=0; mt<mtop->nmoltype; mt++) { pr_moltype(fp,indent,"moltype",&mtop->moltype[mt],mt, &mtop->ffparams,bShowNumbers); } pr_groups(fp,indent,"groups",&mtop->groups,bShowNumbers); } }
void pr_mtop(FILE *fp, int indent, const char *title, const gmx_mtop_t *mtop, gmx_bool bShowNumbers) { int mt, mb, j; if (available(fp, mtop, indent, title)) { indent = pr_title(fp, indent, title); pr_indent(fp, indent); fprintf(fp, "name=\"%s\"\n", *(mtop->name)); pr_int(fp, indent, "#atoms", mtop->natoms); pr_int(fp, indent, "#molblock", mtop->nmolblock); for (mb = 0; mb < mtop->nmolblock; mb++) { pr_molblock(fp, indent, "molblock", &mtop->molblock[mb], mb, mtop->moltype); } pr_str(fp, indent, "bIntermolecularInteractions", gmx::boolToString(mtop->bIntermolecularInteractions)); if (mtop->bIntermolecularInteractions) { for (j = 0; (j < F_NRE); j++) { pr_ilist(fp, indent, interaction_function[j].longname, mtop->ffparams.functype, &mtop->intermolecular_ilist[j], bShowNumbers); } } pr_ffparams(fp, indent, "ffparams", &(mtop->ffparams), bShowNumbers); pr_atomtypes(fp, indent, "atomtypes", &(mtop->atomtypes), bShowNumbers); for (mt = 0; mt < mtop->nmoltype; mt++) { pr_moltype(fp, indent, "moltype", &mtop->moltype[mt], mt, &mtop->ffparams, bShowNumbers); } pr_groups(fp, indent, &mtop->groups, bShowNumbers); } }