static void pr_moltype(FILE *fp,int indent,const char *title,
gmx_moltype_t *molt,int n,
gmx_ffparams_t *ffparams,
gmx_bool bShowNumbers)
{
int j;
indent = pr_title_n(fp,indent,title,n);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"name=\"%s\"\n",*(molt->name));
pr_atoms(fp,indent,"atoms",&(molt->atoms),bShowNumbers);
pr_block(fp,indent,"cgs",&molt->cgs, bShowNumbers);
pr_blocka(fp,indent,"excls",&molt->excls, bShowNumbers);
for(j=0; (j<F_NRE); j++) {
pr_ilist(fp,indent,interaction_function[j].longname,
ffparams->functype,&molt->ilist[j],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);
}
}
void pr_idef(FILE *fp,int indent,const char *title,t_idef *idef, gmx_bool bShowNumbers)
{
int i,j;
if (available(fp,idef,indent,title)) {
indent=pr_title(fp,indent,title);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"atnr=%d\n",idef->atnr);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"ntypes=%d\n",idef->ntypes);
for (i=0; i<idef->ntypes; i++) {
(void) pr_indent(fp,indent+INDENT);
(void) fprintf(fp,"functype[%d]=%s, ",
bShowNumbers?i:-1,
interaction_function[idef->functype[i]].name);
pr_iparams(fp,idef->functype[i],&idef->iparams[i]);
}
(void) pr_real(fp,indent,"fudgeQQ",idef->fudgeQQ);
for(j=0; (j<F_NRE); j++)
pr_ilist(fp,indent,interaction_function[j].longname,
idef->functype,&idef->il[j],bShowNumbers);
}
}
