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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 "Sort.h"
#include "rules/SequenceRule.h"
namespace RDKit {
namespace CIPLabeler {
Sort::Sort(const SequenceRule *comparator) : d_rules{comparator} {}
Sort::Sort(std::vector<const SequenceRule *> comparators)
: d_rules{std::move(comparators)} {}
const std::vector<const SequenceRule *> &Sort::getRules() const {
return d_rules;
}
Priority Sort::prioritize(const Node *node, std::vector<Edge *> &edges,
bool deep) const {
bool unique = true;
int numPseudoAsym = 0;
for (auto i = 0u; i < edges.size(); ++i) {
for (auto j = i; j > 0; --j) {
int cmp = compareSubstituents(node, edges[j - 1], edges[j], deep);
if (cmp < -1 || cmp > +1) {
++numPseudoAsym;
}
if (cmp < 0) {
std::swap(edges[j], edges[j - 1]);
} else {
if (cmp == 0) {
unique = false;
}
break;
}
}
}
return {unique, numPseudoAsym == 1};
}
int Sort::compareSubstituents(const Node *node, const Edge *a, const Edge *b,
bool deep) const {
// ensure 'out' edges are moved to the front
if (!a->isBeg(node) && b->isBeg(node)) {
return +1;
} else if (a->isBeg(node) && !b->isBeg(node)) {
return -1;
}
for (const auto &rule : d_rules) {
int cmp = rule->getComparision(a, b, deep);
if (cmp != 0) {
return cmp;
}
}
return 0;
}
std::vector<std::vector<Edge *>> Sort::getGroups(
const std::vector<Edge *> &sorted) const {
// would be nice to have this integrated whilst sorting - may provide a
// small speed increase but as most of our lists are small we take use
// ugly sort then group approach
std::vector<std::vector<Edge *>> groups;
Edge *prev = nullptr;
for (auto *edge : sorted) {
if (prev == nullptr ||
compareSubstituents(prev->getBeg(), prev, edge, true) != 0) {
groups.emplace_back();
}
prev = edge;
groups.back().push_back(edge);
}
return groups;
}
} // namespace CIPLabeler
} // namespace RDKit
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