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https://github.com/rdkit/rdkit.git
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ba12d98ad0
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers * Actually delete atoms and bonds... * RWMol::clear now calls destroy to handle atom/bond deletion * Changes broken Atom lookup for windows/gcc * Adds tests for running with valgrind * Adds test designed for valgrind and molecule deletions * Removes RNG, actually tests bond deletions * update swig wrappers * deal with most recent changes on the main branch
143 lines
3.4 KiB
C++
143 lines
3.4 KiB
C++
// $Id$
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//
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// Copyright (C) 2002-2006 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 "BondIterators.h"
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namespace RDKit {
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BondIterator_::BondIterator_(ROMol *mol) {
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_mol = mol;
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boost::tie(_beg, _end) = mol->getEdges();
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_pos = _beg;
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};
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BondIterator_::BondIterator_(ROMol *mol, ROMol::EDGE_ITER pos) {
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_mol = mol;
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boost::tie(_beg, _end) = mol->getEdges();
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_pos = pos;
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};
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BondIterator_::BondIterator_(const BondIterator_ &other) {
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_mol = other._mol;
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_pos = other._pos;
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_beg = other._beg;
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_end = other._end;
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}
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BondIterator_ &BondIterator_::operator=(const BondIterator_ &other) {
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_mol = other._mol;
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_pos = other._pos;
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_beg = other._beg;
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_end = other._end;
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return *this;
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}
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bool BondIterator_::operator==(const BondIterator_ &other) const {
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return _mol == other._mol && _pos == other._pos;
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}
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bool BondIterator_::operator!=(const BondIterator_ &other) const {
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return _mol != other._mol || _pos != other._pos;
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}
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Bond *BondIterator_::operator*() const { return (*_mol)[*_pos]; }
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// pre-increment
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BondIterator_ &BondIterator_::operator++() {
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PRECONDITION(_pos != _end, "bad initial position")
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_pos++;
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return *this;
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}
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BondIterator_ BondIterator_::operator++(int) {
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PRECONDITION(_pos != _end, "bad initial position")
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BondIterator_ res(*this);
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_pos++;
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return res;
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}
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// pre-decrement
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BondIterator_ &BondIterator_::operator--() {
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if (_pos == _beg)
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_pos = _end;
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else
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_pos--;
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return *this;
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}
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BondIterator_ BondIterator_::operator--(int) {
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BondIterator_ res(*this);
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if (_pos == _beg)
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_pos = _end;
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else
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_pos--;
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return res;
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}
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// CONST
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ConstBondIterator_::ConstBondIterator_(ROMol const *mol) {
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_mol = mol;
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boost::tie(_beg, _end) = mol->getEdges();
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_pos = _beg;
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};
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ConstBondIterator_::ConstBondIterator_(ROMol const *mol, ROMol::EDGE_ITER pos) {
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_mol = mol;
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boost::tie(_beg, _end) = mol->getEdges();
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_pos = pos;
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};
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ConstBondIterator_::ConstBondIterator_(const ConstBondIterator_ &other) {
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_mol = other._mol;
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_pos = other._pos;
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_beg = other._beg;
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_end = other._end;
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}
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ConstBondIterator_ &ConstBondIterator_::operator=(
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const ConstBondIterator_ &other) {
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_mol = other._mol;
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_pos = other._pos;
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_beg = other._beg;
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_end = other._end;
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return *this;
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}
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bool ConstBondIterator_::operator==(const ConstBondIterator_ &other) const {
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return _mol == other._mol && _pos == other._pos;
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}
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bool ConstBondIterator_::operator!=(const ConstBondIterator_ &other) const {
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return _mol != other._mol || _pos != other._pos;
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}
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Bond const *ConstBondIterator_::operator*() const {
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return (*_mol)[*_pos];
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}
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// pre-increment
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ConstBondIterator_ &ConstBondIterator_::operator++() {
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PRECONDITION(_pos != _end, "bad initial position")
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_pos++;
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return *this;
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}
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ConstBondIterator_ ConstBondIterator_::operator++(int) {
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ConstBondIterator_ res(*this);
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PRECONDITION(_pos != _end, "bad initial position")
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_pos++;
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return res;
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}
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// pre-decrement
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ConstBondIterator_ &ConstBondIterator_::operator--() {
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if (_pos == _beg)
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_pos = _end;
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else
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_pos--;
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return *this;
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}
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ConstBondIterator_ ConstBondIterator_::operator--(int) {
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ConstBondIterator_ res(*this);
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if (_pos == _beg)
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_pos = _end;
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else
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_pos--;
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return res;
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}
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}
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