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47 lines
1005 B
C++
47 lines
1005 B
C++
//
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//
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// Copyright (C) 2020 Schrödinger, LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <GraphMol/PeriodicTable.h>
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#include "Rule2.h"
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#include "../CIPMol.h"
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namespace RDKit {
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namespace CIPLabeler {
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Rule2::Rule2() = default;
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int Rule2::compare(const Edge *a, const Edge *b) const {
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auto a_end = a->getEnd();
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auto b_end = b->getEnd();
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auto aAtomNum = a_end->getAtomicNum();
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auto bAtomNum = b_end->getAtomicNum();
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if (aAtomNum == 0 || bAtomNum == 0) {
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return 0;
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}
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auto aMassNum = a_end->getMassNum();
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auto bMassNum = b_end->getMassNum();
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if (aMassNum == 0u && bMassNum == 0u) {
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return 0;
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}
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auto aweight = a_end->getAtomicMass();
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auto bweight = b_end->getAtomicMass();
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return three_way_comparison(aweight, bweight);
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}
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} // namespace CIPLabeler
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} // namespace RDKit
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