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