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// $Id$
//
// Copyright (C) 2001-2006 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <GraphMol/QueryBond.h>
namespace RDKit {
QueryBond::QueryBond(BondType bT) : Bond(bT) {
if (bT != Bond::UNSPECIFIED)
dp_query = makeBondOrderEqualsQuery(bT);
else
dp_query = makeBondNullQuery();
};
QueryBond::~QueryBond() {
delete dp_query;
dp_query = nullptr;
};
QueryBond &QueryBond::operator=(const QueryBond &other) {
// FIX: should we copy molecule ownership? I don't think so.
// FIX: how to deal with atom indices?
dp_mol = nullptr;
d_bondType = other.d_bondType;
dp_query = other.dp_query->copy();
dp_props = other.dp_props;
return *this;
}
Bond *QueryBond::copy() const {
auto *res = new QueryBond(*this);
return res;
}
void QueryBond::setBondType(BondType bT) {
// NOTE: calling this blows out any existing query
d_bondType = bT;
delete dp_query;
dp_query = nullptr;
dp_query = makeBondOrderEqualsQuery(bT);
}
void QueryBond::setBondDir(BondDir bD) {
// NOTE: calling this blows out any existing query
//
// Ignoring bond orders (which this implicitly does by blowing out
// any bond order query) is ok for organic molecules, where the
// only bonds assigned directions are single. It'll fail in other
// situations, whatever those may be.
//
d_dirTag = bD;
#if 0
delete dp_query;
dp_query = NULL;
dp_query = makeBondDirEqualsQuery(bD);
#endif
}
void QueryBond::expandQuery(QUERYBOND_QUERY *what,
Queries::CompositeQueryType how,
bool maintainOrder) {
QUERYBOND_QUERY *origQ = dp_query;
std::string descrip;
switch (how) {
case Queries::COMPOSITE_AND:
dp_query = new BOND_AND_QUERY;
descrip = "BondAnd";
break;
case Queries::COMPOSITE_OR:
dp_query = new BOND_OR_QUERY;
descrip = "BondOr";
break;
case Queries::COMPOSITE_XOR:
dp_query = new BOND_XOR_QUERY;
descrip = "BondXor";
break;
default:
UNDER_CONSTRUCTION("unrecognized combination query");
}
dp_query->setDescription(descrip);
if (maintainOrder) {
dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(origQ));
dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(what));
} else {
dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(what));
dp_query->addChild(QUERYBOND_QUERY::CHILD_TYPE(origQ));
}
}
namespace {
bool localMatch(BOND_EQUALS_QUERY const *q1, BOND_EQUALS_QUERY const *q2) {
if (q1->getNegation() == q2->getNegation()) {
return q1->getVal() == q2->getVal();
} else {
return q1->getVal() != q2->getVal();
}
}
bool queriesMatch(QueryBond::QUERYBOND_QUERY const *q1,
QueryBond::QUERYBOND_QUERY const *q2) {
PRECONDITION(q1, "no q1");
PRECONDITION(q2, "no q2");
static const unsigned int nQueries = 6;
static std::string equalityQueries[nQueries] = {
"BondRingSize", "BondMinRingSize", "BondOrder",
"BondDir", "BondInRing", "BondInNRings"};
bool res = false;
std::string d1 = q1->getDescription();
std::string d2 = q2->getDescription();
if (d1 == "BondNull" || d2 == "BondNull") {
res = true;
} else if (d1 == "BondOr") {
// FIX: handle negation on BondOr and BondAnd
for (auto iter1 = q1->beginChildren(); iter1 != q1->endChildren();
++iter1) {
if (d2 == "BondOr") {
for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
++iter2) {
if (queriesMatch(iter1->get(), iter2->get())) {
res = true;
break;
}
}
} else {
if (queriesMatch(iter1->get(), q2)) {
res = true;
}
}
if (res) break;
}
} else if (d1 == "BondAnd") {
res = true;
for (auto iter1 = q1->beginChildren(); iter1 != q1->endChildren();
++iter1) {
bool matched = false;
if (d2 == "BondAnd") {
for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
++iter2) {
if (queriesMatch(iter1->get(), iter2->get())) {
matched = true;
break;
}
}
} else {
matched = queriesMatch(iter1->get(), q2);
}
if (!matched) {
res = false;
break;
}
}
// FIX : handle BondXOr
} else if (d2 == "BondOr") {
// FIX: handle negation on BondOr and BondAnd
for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
++iter2) {
if (queriesMatch(q1, iter2->get())) {
res = true;
break;
}
}
} else if (d2 == "BondAnd") {
res = true;
for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
++iter2) {
if (queriesMatch(q1, iter2->get())) {
res = false;
break;
}
}
} else if (std::find(&equalityQueries[0], &equalityQueries[nQueries], d1) !=
&equalityQueries[nQueries]) {
res = localMatch(static_cast<BOND_EQUALS_QUERY const *>(q1),
static_cast<BOND_EQUALS_QUERY const *>(q2));
}
return res;
}
} // end of local namespace
bool QueryBond::Match(Bond const *what) const {
PRECONDITION(what, "bad query bond");
PRECONDITION(dp_query, "no query set");
return dp_query->Match(what);
}
bool QueryBond::QueryMatch(QueryBond const *what) const {
PRECONDITION(what, "bad query bond");
PRECONDITION(dp_query, "no query set");
if (!what->hasQuery()) {
return dp_query->Match(what);
} else {
return queriesMatch(dp_query, what->getQuery());
}
}
} // end o' namespace
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