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add MatchingAtomIterator to C++

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This commit is contained in:
Greg Landrum
2013-12-16 05:24:19 +01:00
parent 4520ee1263
commit 8076fefc17
4 changed files with 169 additions and 4 deletions
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111
Code/GraphMol/AtomIterators.cpp
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@@ -398,6 +398,7 @@ namespace RDKit{
template <class Atom_, class Mol_>
Atom_ * QueryAtomIterator_<Atom_,Mol_>::operator*() {
PRECONDITION(_mol!=NULL,"no molecule");
return (*_mol)[_pos].get();
}
// pre-increment
@@ -426,6 +427,7 @@ namespace RDKit{
}
template <class Atom_, class Mol_>
int QueryAtomIterator_<Atom_,Mol_>::_findNext(int from){
PRECONDITION(_mol!=NULL,"no molecule");
PRECONDITION(_qA!=NULL,"no query set");
while(from<_end){
if(_qA->Match((*_mol)[from])) break;
@@ -436,6 +438,7 @@ namespace RDKit{
template <class Atom_, class Mol_>
int QueryAtomIterator_<Atom_,Mol_>::_findPrev(int from){
PRECONDITION(_mol!=NULL,"no molecule");
PRECONDITION(_qA!=NULL,"no query set");
while(from>0){
if(_qA->Match((*_mol)[from])) break;
@@ -446,6 +449,112 @@ namespace RDKit{
}
//-----------------------------------------
//
// MatchingAtomIterator
//
//-----------------------------------------
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_>::MatchingAtomIterator_(Mol_ * mol,bool (*fn)(Atom_ *)){
PRECONDITION(fn,"bad query function");
_mol = mol;
_qF = fn;
_end = mol->getNumAtoms();
_pos = _findNext(0);
};
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_>::MatchingAtomIterator_(Mol_ * mol,int pos){
_mol = mol;
_qF = NULL;
_end = mol->getNumAtoms();
_pos = pos;
};
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_>::~MatchingAtomIterator_() {}
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_>::MatchingAtomIterator_(const MatchingAtomIterator_<Atom_,Mol_> &other){
_mol = other._mol;
_pos = other._pos;
_end = other._end;
_qF = other._qF;
}
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_> &
MatchingAtomIterator_<Atom_,Mol_>::operator =(const MatchingAtomIterator_<Atom_,Mol_> &other){
if(this!=&other){
_mol = other._mol;
_pos = other._pos;
_end = other._end;
_qF = other._qF;
}
return *this;
}
template <class Atom_, class Mol_>
bool MatchingAtomIterator_<Atom_,Mol_>::operator==(const MatchingAtomIterator_<Atom_,Mol_> &other){
return _mol==other._mol && _pos==other._pos;
}
template <class Atom_, class Mol_>
bool MatchingAtomIterator_<Atom_,Mol_>::operator!=(const MatchingAtomIterator_<Atom_,Mol_> &other){
return _mol!=other._mol || _pos!=other._pos;
}
template <class Atom_, class Mol_>
Atom_ * MatchingAtomIterator_<Atom_,Mol_>::operator*() {
PRECONDITION(_mol!=NULL,"no molecule");
return (*_mol)[_pos].get();
}
// pre-increment
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_> &MatchingAtomIterator_<Atom_,Mol_>::operator++() {
_pos = _findNext(_pos+1);
return *this;
}
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_> MatchingAtomIterator_<Atom_,Mol_>::operator++(int) {
MatchingAtomIterator_ res(*this);
_pos = _findNext(_pos+1);
return res;
}
// pre-decrement
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_> &MatchingAtomIterator_<Atom_,Mol_>::operator--() {
_pos = _findPrev(_pos-1);
return *this;
}
template <class Atom_, class Mol_>
MatchingAtomIterator_<Atom_,Mol_> MatchingAtomIterator_<Atom_,Mol_>::operator--(int) {
MatchingAtomIterator_<Atom_,Mol_> res(*this);
_pos = _findPrev(_pos-1);
return res;
}
template <class Atom_, class Mol_>
int MatchingAtomIterator_<Atom_,Mol_>::_findNext(int from){
PRECONDITION(_mol!=NULL,"no molecule");
PRECONDITION(_qF!=NULL,"no query set");
while(from<_end){
if(_qF((*_mol)[from].get())) break;
else ++from;
}
return from;
}
template <class Atom_, class Mol_>
int MatchingAtomIterator_<Atom_,Mol_>::_findPrev(int from){
PRECONDITION(_mol!=NULL,"no molecule");
PRECONDITION(_qF!=NULL,"no query set");
while(from>0){
if(_qF((*_mol)[from].get())) break;
else --from;
}
if(from<0) from = _end;
return from;
}
template class AtomIterator_<Atom,ROMol>;
template class AtomIterator_<const Atom,const ROMol>;
@@ -455,6 +564,8 @@ namespace RDKit{
template class HeteroatomIterator_<const Atom,const ROMol>;
template class QueryAtomIterator_<Atom,ROMol>;
template class QueryAtomIterator_<const Atom,const ROMol>;
template class MatchingAtomIterator_<Atom,ROMol>;
template class MatchingAtomIterator_<const Atom,const ROMol>;
}; // end o' namespace