Datum fmcs_mols(PG_FUNCTION_ARGS) {
// elog(WARNING, "fmcs_mols() called. FINALFUNC");
void *lst = PG_GETARG_POINTER(0);
// char t[256];
// sprintf(t,"lst=%p, fcinfo: %p, %p", lst, fcinfo->flinfo->fn_extra,
// fcinfo->flinfo->fn_mcxt);
// elog(WARNING, t);
// char *params = PG_GETARG_CSTRING(1);
char *str = findMCS(lst, NULL); // params);
Assert(str != 0);
int32 ts_size = VARHDRSZ + strlen(str);
text *ts = (text *)palloc(ts_size);
SET_VARSIZE(ts, ts_size);
memcpy(VARDATA(ts), str, strlen(str));
PG_RETURN_TEXT_P(ts);
}
MCSResult findMCS (const std::vector<ROMOL_SPTR>& mols,
bool maximizeBonds,
double threshold,
unsigned timeout,
bool verbose,
bool matchValences,
bool ringMatchesRingOnly,
bool completeRingsOnly,
AtomComparator atomComp,
BondComparator bondComp){
MCSParameters *ps=new MCSParameters();
ps->MaximizeBonds=maximizeBonds;
ps->Threshold=threshold;
ps->Timeout=timeout;
ps->Verbose=verbose;
ps->AtomCompareParameters.MatchValences=matchValences;
switch(atomComp) {
case AtomCompareAny:
ps->AtomTyper=MCSAtomCompareAny;
break;
case AtomCompareElements:
ps->AtomTyper=MCSAtomCompareElements;
break;
case AtomCompareIsotopes:
ps->AtomTyper=MCSAtomCompareIsotopes;
break;
}
switch(bondComp) {
case BondCompareAny:
ps->BondTyper=MCSBondCompareAny;
break;
case BondCompareOrder:
ps->BondTyper=MCSBondCompareOrder;
break;
case BondCompareOrderExact:
ps->BondTyper=MCSBondCompareOrderExact;
break;
}
ps->BondCompareParameters.RingMatchesRingOnly=ringMatchesRingOnly;
ps->BondCompareParameters.CompleteRingsOnly=completeRingsOnly;
MCSResult res=findMCS(mols,ps);
delete ps;
return res;
}
