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//
//
// Copyright (C) 2020 Schrödinger, 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/PeriodicTable.h>
#include "Rule2.h"
#include "../CIPMol.h"
namespace RDKit {
namespace CIPLabeler {
Rule2::Rule2() = default;
int Rule2::compare(const Edge *a, const Edge *b) const {
auto a_end = a->getEnd();
auto b_end = b->getEnd();
auto aAtomNum = a_end->getAtomicNum();
auto bAtomNum = b_end->getAtomicNum();
if (aAtomNum == 0 && bAtomNum == 0) {
return 0;
} else if (aAtomNum == 0 || bAtomNum == 0) {
// This should be caught by Rule 1a, but just in case
return three_way_comparison(aAtomNum, bAtomNum);
}
auto aMassNum = a_end->getMassNum();
auto bMassNum = b_end->getMassNum();
if (aMassNum == 0u && bMassNum == 0u) {
return 0;
}
auto aweight = a_end->getAtomicMass();
auto bweight = b_end->getAtomicMass();
return three_way_comparison(aweight, bweight);
}
} // namespace CIPLabeler
} // namespace RDKit
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