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119 lines
3.7 KiB
C++
119 lines
3.7 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(),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 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(),
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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(),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 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 d_atomRings.size();
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}
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unsigned int RingInfo::addRing(const INT_VECT &atomIndices,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 = atomIndices.size();
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for(INT_VECT::const_iterator i=atomIndices.begin();
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i<atomIndices.end(); i++){
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if( *i>=static_cast<int>(d_atomMembers.size()) ) 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();
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i<bondIndices.end(); i++){
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if( *i>=static_cast<int>(d_bondMembers.size()) ) 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 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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