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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 "Configuration.h"
#include "../Priority.h"
#include "../rules/Rules.h"
namespace RDKit {
namespace CIPLabeler {
Edge *Configuration::findInternalEdge(const std::vector<Edge *> &edges,
Atom *f1, Atom *f2) {
for (const auto &edge : edges) {
if (edge->getBeg()->isDuplicate() || edge->getEnd()->isDuplicate()) {
continue;
}
if (isInternalEdge(edge, f1, f2)) {
return edge;
}
}
return nullptr;
}
bool Configuration::isInternalEdge(const Edge *edge, Atom *f1, Atom *f2) {
const auto &beg = edge->getBeg();
const auto &end = edge->getEnd();
if (f1 == beg->getAtom() && f2 == end->getAtom()) {
return true;
} else if (f1 == end->getAtom() && f2 == beg->getAtom()) {
return true;
}
return false;
}
void Configuration::removeInternalEdges(std::vector<Edge *> &edges, Atom *f1,
Atom *f2) {
std::vector<Edge *> new_edges;
for (auto &&e : edges) {
if (!isInternalEdge(e, f1, f2)) {
new_edges.push_back(std::move(e));
}
}
std::swap(edges, new_edges);
}
bool Configuration::isDuplicateOrHydrogenEdge(const Edge *edge) {
return edge->getBeg()->isDuplicateOrH() || edge->getEnd()->isDuplicateOrH();
}
void Configuration::removeDuplicatesAndHs(std::vector<Edge *> &edges) {
std::vector<Edge *> new_edges;
for (auto &&e : edges) {
if (!isDuplicateOrHydrogenEdge(e)) {
new_edges.push_back(std::move(e));
}
}
edges = std::move(new_edges);
}
void Configuration::setCarriers(std::vector<Atom *> &&carriers) {
d_carriers = std::move(carriers);
}
Configuration::Configuration(const CIPMol &mol, Atom *focus)
: d_foci{focus}, d_digraph{mol, focus} {};
Configuration::Configuration(const CIPMol &mol, std::vector<Atom *> &&foci,
bool atropisomerMode)
: d_foci{std::move(foci)}, d_digraph{mol, d_foci[0], atropisomerMode} {}
Configuration::~Configuration() = default;
Atom *Configuration::getFocus() const { return d_foci[0]; }
const std::vector<Atom *> &Configuration::getFoci() const { return d_foci; }
const std::vector<Atom *> &Configuration::getCarriers() const {
return d_carriers;
}
Digraph &Configuration::getDigraph() { return d_digraph; }
Descriptor Configuration::label(Node *node, Digraph &digraph,
const Rules &comp) {
(void)node;
(void)digraph;
(void)comp;
return Descriptor::UNKNOWN;
}
} // namespace CIPLabeler
} // namespace RDKit
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