void pr_top(FILE *fp,int indent,const char *title,t_topology *top, gmx_bool bShowNumbers)
{
if (available(fp,top,indent,title)) {
indent=pr_title(fp,indent,title);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"name=\"%s\"\n",*(top->name));
pr_atoms(fp,indent,"atoms",&(top->atoms),bShowNumbers);
pr_atomtypes(fp,indent,"atomtypes",&(top->atomtypes),bShowNumbers);
pr_block(fp,indent,"cgs",&top->cgs, bShowNumbers);
pr_block(fp,indent,"mols",&top->mols, bShowNumbers);
pr_blocka(fp,indent,"excls",&top->excls, bShowNumbers);
pr_idef(fp,indent,"idef",&top->idef,bShowNumbers);
}
}
void pr_top(FILE *fp, int indent, const char *title, const t_topology *top, gmx_bool bShowNumbers)
{
if (available(fp, top, indent, title))
{
indent = pr_title(fp, indent, title);
pr_indent(fp, indent);
fprintf(fp, "name=\"%s\"\n", *(top->name));
pr_atoms(fp, indent, "atoms", &(top->atoms), bShowNumbers);
pr_atomtypes(fp, indent, "atomtypes", &(top->atomtypes), bShowNumbers);
pr_block(fp, indent, "cgs", &top->cgs, bShowNumbers);
pr_block(fp, indent, "mols", &top->mols, bShowNumbers);
pr_str(fp, indent, "bIntermolecularInteractions",
gmx::boolToString(top->bIntermolecularInteractions));
pr_blocka(fp, indent, "excls", &top->excls, bShowNumbers);
pr_idef(fp, indent, "idef", &top->idef, bShowNumbers);
}
}
void pr_mtree(struct mtree *mt)
{
u64 root = find_root(mt);
if (!root) {
printf("<empty>\n");
return;
}
printf("Root: %lld\n", root);
pr_block(mt, root, 0);
}
static void pr_atoms(FILE *fp,int indent,char *title,t_atoms *atoms)
{
if (available(fp,atoms,title))
{
indent=pr_title(fp,indent,title);
pr_atom(fp,indent,"atom",atoms->atom,atoms->nr);
pr_grps(fp,indent,"grp",atoms->grps,egcNR,atoms->grpname);
pr_strings(fp,indent,"atom",atoms->atomname,atoms->nr);
pr_strings2(fp,indent,"type",atoms->atomtype,atoms->atomtypeB,atoms->nr);
pr_strings(fp,indent,"residue",atoms->resname,atoms->nres);
pr_strings(fp,indent,"grpname",atoms->grpname,atoms->ngrpname);
pr_block(fp,indent,"excl",&atoms->excl);
}
}
static void pr_branch(struct mtree *mt, struct branch *branch, int indent)
{
int i;
struct twig *twig = branch->twig;
pr_indent(indent);
printf("branch: blknum=%lld seqnum=%lld num_twigs=%d\n",
branch->blknum, branch->seqnum, branch->num_twigs);
for (i = 0; i < branch->num_twigs; i++, twig++) {
pr_indent(indent);
printf("%d. %8lld: %8lld\n", i, twig->blknum, twig->key);
pr_block(mt, twig->blknum, indent+1);
}
}
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);
}
}
static void pr_blocks(FILE *fp,int indent,char *title,
t_block block[],int n,char *block_names[])
{
int i;
char s[STRLEN];
if (available(fp,block,title))
{
indent=pr_title_n(fp,indent,title,n);
for (i=0; i<n; i++)
{
if (block_names==NULL)
sprintf(s,"%s[%d]",title,i);
else
sprintf(s,"%s[%s]",title,block_names[i]);
pr_block(fp,indent,s,&(block[i]));
}
}
}
