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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 "SequenceRule.h"
#include "../CIPMol.h"
namespace RDKit {
namespace CIPLabeler {
SequenceRule::SequenceRule() = default;
SequenceRule::~SequenceRule() = default;
Descriptor SequenceRule::getBondLabel(const Edge *edge) const {
Bond *bond = edge->getBond();
if (bond == nullptr) {
return Descriptor::NONE;
}
Descriptor label = edge->getAux();
if (label != Descriptor::NONE) {
return label;
}
return label;
}
int SequenceRule::getComparision(const Edge *a, const Edge *b) const {
return getComparision(a, b, true);
}
int SequenceRule::getComparision(const Edge *a, const Edge *b,
bool deep) const {
return deep ? recursiveCompare(a, b) : compare(a, b);
}
const Sort *SequenceRule::getSorter() const {
if (dp_sorter == nullptr) {
const_cast<SequenceRule *>(this)->setSorter(new Sort(this));
}
return dp_sorter.get();
}
int SequenceRule::recursiveCompare(const Edge *a, const Edge *b) const {
// pseudo atoms (atomic no. 0) match all
if (a->getEnd()->getAtomicNum() == 0 || b->getEnd()->getAtomicNum() == 0) {
return 0;
}
int cmp = compare(a, b);
if (cmp != 0) {
return cmp;
}
auto aQueue = std::vector<const Edge *>({a});
auto bQueue = std::vector<const Edge *>({b});
for (auto pos = 0u; pos < aQueue.size() && pos < bQueue.size(); ++pos) {
a = aQueue[pos];
b = bQueue[pos];
auto as = a->getEnd()->getEdges();
auto bs = b->getEnd()->getEdges();
// shallow sort first of all
sort(a->getEnd(), as, false);
sort(b->getEnd(), bs, false);
int sizediff = three_way_comparison(static_cast<int>(as.size()),
static_cast<int>(bs.size()));
{
auto aIt = as.begin();
auto bIt = bs.begin();
for (; aIt != as.end() && bIt != bs.end(); ++aIt, ++bIt) {
Node *aNode = a->getEnd();
Node *bNode = b->getEnd();
Edge *aEdge = *aIt;
Edge *bEdge = *bIt;
if (areUpEdges(aNode, bNode, aEdge, bEdge)) {
continue;
}
// pseudo atoms (atomic no. 0) match all
if (aEdge->getEnd()->getAtomicNum() == 0 ||
bEdge->getEnd()->getAtomicNum() == 0) {
return 0;
}
cmp = compare(aEdge, bEdge);
if (cmp != 0) {
return cmp;
}
}
}
if (sizediff != 0) {
return sizediff;
}
sort(a->getEnd(), as);
sort(b->getEnd(), bs);
{
auto aIt = as.begin();
auto bIt = bs.begin();
for (; aIt != as.end() && bIt != bs.end(); ++aIt, ++bIt) {
Node *aNode = a->getEnd();
Node *bNode = b->getEnd();
Edge *aEdge = *aIt;
Edge *bEdge = *bIt;
if (areUpEdges(aNode, bNode, aEdge, bEdge)) {
continue;
}
// pseudo atoms (atomic no. 0) match all
if (aEdge->getEnd()->getAtomicNum() == 0 ||
bEdge->getEnd()->getAtomicNum() == 0) {
return 0;
}
cmp = compare(aEdge, bEdge);
if (cmp != 0) {
return cmp;
}
aQueue.push_back(aEdge);
bQueue.push_back(bEdge);
}
}
}
return 0;
}
void SequenceRule::setSorter(const Sort *sorter) { dp_sorter.reset(sorter); }
Priority SequenceRule::sort(const Node *node, std::vector<Edge *> &edges,
bool deep) const {
return getSorter()->prioritize(node, edges, deep);
}
Priority SequenceRule::sort(const Node *node,
std::vector<Edge *> &edges) const {
return sort(node, edges, true);
}
bool SequenceRule::areUpEdges(Node *aNode, Node *bNode, Edge *aEdge,
Edge *bEdge) const {
// step over 'up' edges
if (aEdge->isEnd(aNode)) {
// if b is 'down' something's not right!
if (!bEdge->isEnd(bNode)) {
throw std::runtime_error("Something unexpected!");
}
return true;
}
return false;
}
} // namespace CIPLabeler
} // namespace RDKit
|
