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https://github.com/rdkit/rdkit.git
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59 lines
1.3 KiB
C++
59 lines
1.3 KiB
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 "Rule4a.h"
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namespace RDKit {
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namespace CIPLabeler {
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namespace {
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int ord(Descriptor lab) {
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switch (lab) {
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case Descriptor::UNKNOWN:
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case Descriptor::ns:
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case Descriptor::NONE:
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return 0;
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case Descriptor::r:
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case Descriptor::s:
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case Descriptor::m:
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case Descriptor::p:
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case Descriptor::E:
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case Descriptor::Z:
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return 1;
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case Descriptor::R:
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case Descriptor::S:
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case Descriptor::M:
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case Descriptor::P:
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case Descriptor::seqTrans:
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case Descriptor::seqCis:
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return 2;
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default:
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throw std::logic_error("Invalid stereo descriptor");
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}
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}
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} // namespace
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Rule4a::Rule4a() = default;
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int Rule4a::compare(const Edge *a, const Edge *b) const {
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int aOrdinal = ord(getBondLabel(a));
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int bOrdinal = ord(getBondLabel(b));
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int cmp = three_way_comparison(aOrdinal, bOrdinal);
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if (cmp != 0) {
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return cmp;
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}
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aOrdinal = ord(a->getEnd()->getAux());
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bOrdinal = ord(b->getEnd()->getAux());
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return three_way_comparison(aOrdinal, bOrdinal);
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}
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} // namespace CIPLabeler
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} // namespace RDKit
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