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