void pr_forcerec(FILE *fp,t_forcerec *fr,t_commrec *cr)
{
pr_real(fp,fr->rlist);
pr_real(fp,fr->rcoulomb);
pr_real(fp,fr->fudgeQQ);
pr_int(fp,fr->ndelta);
pr_bool(fp,fr->bGrid);
pr_bool(fp,fr->bTwinRange);
/*pr_int(fp,fr->cg0);
pr_int(fp,fr->hcg);*/
pr_int(fp,fr->ntab);
if (fr->ntab > 0) {
pr_real(fp,fr->rcoulomb_switch);
pr_real(fp,fr->rcoulomb);
}
pr_int(fp,fr->nmol);
pr_int(fp,fr->nstcalc);
fflush(fp);
}
void pr_ffparams(FILE *fp,int indent,const char *title,
gmx_ffparams_t *ffparams,
bool bShowNumbers)
{
int i,j;
indent=pr_title(fp,indent,title);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"atnr=%d\n",ffparams->atnr);
(void) pr_indent(fp,indent);
(void) fprintf(fp,"ntypes=%d\n",ffparams->ntypes);
for (i=0; i<ffparams->ntypes; i++) {
(void) pr_indent(fp,indent+INDENT);
(void) fprintf(fp,"functype[%d]=%s, ",
bShowNumbers?i:-1,
interaction_function[ffparams->functype[i]].name);
pr_iparams(fp,ffparams->functype[i],&ffparams->iparams[i]);
}
(void) pr_real(fp,indent,"fudgeQQ",ffparams->fudgeQQ);
}
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);
}
}