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//
// Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
//
#ifndef _SEQS_HPP_
#define _SEQS_HPP_
#include <GraphMol/RDKitBase.h>
#include <RDBoost/python.h>
#include <iostream>
#include <utility>
namespace python = boost::python;
namespace RDKit {
class AtomCountFunctor {
private:
const ROMOL_SPTR _mol;
public:
AtomCountFunctor(ROMOL_SPTR mol) : _mol(std::move(mol)) {}
unsigned int operator()() const { return _mol->getNumAtoms(); }
};
class BondCountFunctor {
private:
const ROMOL_SPTR _mol;
public:
BondCountFunctor(ROMOL_SPTR mol) : _mol(std::move(mol)) {}
unsigned int operator()() const { return _mol->getNumBonds(); }
};
class ConformerCountFunctor {
private:
const ROMOL_SPTR _mol;
public:
ConformerCountFunctor(ROMOL_SPTR mol) : _mol(std::move(mol)) {}
unsigned int operator()() const { return _mol->getNumConformers(); }
};
// Note: T1 should be some iterator type,
// T2 is the value when we dereference T
template <class T1, class T2, class T3>
class ReadOnlySeq {
private:
T1 _start, _end, _pos;
int _size;
T3 _lenFunc;
size_t _origLen;
const ROMOL_SPTR _mol;
public:
~ReadOnlySeq() = default;
ReadOnlySeq(ROMOL_SPTR mol, T1 start, T1 end, T3 lenFunc)
: _start(start),
_end(end),
_pos(start),
_size(-1),
_lenFunc(lenFunc),
_origLen(lenFunc()),
_mol(std::move(mol)) {}
ReadOnlySeq(const ReadOnlySeq<T1, T2, T3> &other)
: _start(other._start),
_end(other._end),
_pos(other._pos),
_size(other._size),
_lenFunc(other._lenFunc),
_origLen(other._origLen),
_mol(other._mol) {}
void reset() {
// std::cerr << "**** reset ****" << this<< std::endl;
_pos = _start;
}
ReadOnlySeq<T1, T2, T3> *__iter__() {
// std::cerr << "**** ITER ****" << this << std::endl;
reset();
// std::cerr << " finish ****" << this << std::endl;
return this;
}
T2 next() {
// std::cerr << "\tnext: " << _pos._pos << " " << _end._pos << std::endl;
if (_pos == _end) {
PyErr_SetString(PyExc_StopIteration, "End of sequence hit");
throw python::error_already_set();
}
if (_lenFunc() != _origLen) {
PyErr_SetString(PyExc_RuntimeError, "Sequence modified during iteration");
throw python::error_already_set();
}
T2 res = *_pos;
++_pos;
return res;
}
T2 get_item(int which) {
// std::cerr << "get_item: " <<which<< std::endl;
if (which >= len()) {
PyErr_SetString(PyExc_IndexError, "End of sequence hit");
throw python::error_already_set();
}
if (_lenFunc() != _origLen) {
PyErr_SetString(PyExc_RuntimeError, "Sequence modified during iteration");
throw python::error_already_set();
}
T1 it = _start;
for (int i = 0; i < which; i++) {
++it;
}
return *it;
}
int len() {
// std::cerr << "len " << std::endl;
if (_size < 0) {
_size = 0;
for (T1 tmp = _start; tmp != _end; tmp++) {
// std::cerr << "\tincr: " << std::endl;
_size++;
}
}
// std::cerr << "\tret" << std::endl;
return _size;
}
};
typedef ReadOnlySeq<ROMol::QueryAtomIterator, Atom *, AtomCountFunctor>
QueryAtomIterSeq;
typedef ReadOnlySeq<ROMol::ConformerIterator, CONFORMER_SPTR &,
ConformerCountFunctor>
ConformerIterSeq;
} // namespace RDKit
#endif
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