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