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121 lines
3.8 KiB
C++
121 lines
3.8 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2008 Greg Landrum and Rational Discovery 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 "RingInfo.h"
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#include <RDGeneral/Invariant.h>
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#include <algorithm>
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namespace RDKit {
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bool RingInfo::isAtomInRingOfSize(unsigned int idx, unsigned int size) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_atomMembers.size()) {
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return std::find(d_atomMembers[idx].begin(), d_atomMembers[idx].end(),
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static_cast<int>(size)) != d_atomMembers[idx].end();
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} else {
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return false;
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}
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}
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unsigned int RingInfo::minAtomRingSize(unsigned int idx) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_atomMembers.size() && d_atomMembers[idx].size()) {
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return *std::min_element(d_atomMembers[idx].begin(),
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d_atomMembers[idx].end());
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} else {
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return 0;
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}
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}
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unsigned int RingInfo::numAtomRings(unsigned int idx) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_atomMembers.size()) {
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return rdcast<unsigned int>(d_atomMembers[idx].size());
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} else {
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return 0;
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}
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}
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bool RingInfo::isBondInRingOfSize(unsigned int idx, unsigned int size) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_bondMembers.size()) {
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return std::find(d_bondMembers[idx].begin(), d_bondMembers[idx].end(),
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static_cast<int>(size)) != d_bondMembers[idx].end();
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} else {
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return false;
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}
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}
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unsigned int RingInfo::minBondRingSize(unsigned int idx) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_bondMembers.size() && d_bondMembers[idx].size()) {
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return *std::min_element(d_bondMembers[idx].begin(),
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d_bondMembers[idx].end());
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} else {
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return 0;
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}
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}
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unsigned int RingInfo::numBondRings(unsigned int idx) const {
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PRECONDITION(df_init, "RingInfo not initialized");
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if (idx < d_bondMembers.size()) {
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return rdcast<unsigned int>(d_bondMembers[idx].size());
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} else {
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return 0;
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}
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}
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unsigned int RingInfo::numRings() const {
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PRECONDITION(df_init, "RingInfo not initialized");
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PRECONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
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return rdcast<unsigned int>(d_atomRings.size());
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}
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unsigned int RingInfo::addRing(const INT_VECT &atomIndices,
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const INT_VECT &bondIndices) {
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PRECONDITION(df_init, "RingInfo not initialized");
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PRECONDITION(atomIndices.size() == bondIndices.size(), "length mismatch");
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int sz = rdcast<int>(atomIndices.size());
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for (INT_VECT::const_iterator i = atomIndices.begin(); i < atomIndices.end();
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i++) {
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if (*i >= static_cast<int>(d_atomMembers.size()))
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d_atomMembers.resize((*i) + 1);
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d_atomMembers[*i].push_back(sz);
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}
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for (INT_VECT::const_iterator i = bondIndices.begin(); i < bondIndices.end();
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i++) {
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if (*i >= static_cast<int>(d_bondMembers.size()))
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d_bondMembers.resize((*i) + 1);
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d_bondMembers[*i].push_back(sz);
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}
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d_atomRings.push_back(atomIndices);
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d_bondRings.push_back(bondIndices);
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POSTCONDITION(d_atomRings.size() == d_bondRings.size(), "length mismatch");
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return rdcast<unsigned int>(d_atomRings.size());
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}
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void RingInfo::initialize() {
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PRECONDITION(!df_init, "already initialized");
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df_init = true;
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};
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void RingInfo::reset() {
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if (!df_init) return;
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df_init = false;
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d_atomMembers.clear();
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d_bondMembers.clear();
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d_atomRings.clear();
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d_bondRings.clear();
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}
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void RingInfo::preallocate(unsigned int numAtoms, unsigned int numBonds) {
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d_atomMembers.resize(numAtoms);
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d_bondMembers.resize(numBonds);
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}
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}
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