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//
// Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above
// copyright notice, this list of conditions and the following
// disclaimer in the documentation and/or other materials provided
// with the distribution.
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
// nor the names of its contributors may be used to endorse or promote
// products derived from this software without specific prior written
// permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#include <RDGeneral/export.h>
#ifndef CARTESIANPRODUCT_H
#define CARTESIANPRODUCT_H
#include "EnumerationStrategyBase.h"
namespace RDKit {
//! This is a class for enumerating reagents using Cartesian Products of
// reagents.
/*!
CartesianProductStrategy produces a standard walk through all possible
reagent combinations:
(0,0,0), (1,0,0), (2,0,0) ...
basic usage:
\verbatim
std::vector<MOL_SPTR_VECT> bbs;
bbs.push_back( bbs_for_reactants_1 );
bbs.push_back( bbs_for_reactants_2 );
RGRUOPS num_bbs;
num_bbs.push_back(bbs[0].size());
num_bbs.push_back(bbs[1].size());
CartesianProductStrategy rgroups(num_bbs);
for(size_t i=0; i<num_samples && rgroups; ++i) {
MOL_SPTR_VECT rvect = getReactantsFromRGroups(bbs, rgroups.next());
std::vector<MOL_SPTR_VECT> lprops = rxn.RunReactants(rvect);
...
}
\endverbatim
See EnumerationStrategyBase for more details and usage.
*/
class RDKIT_CHEMREACTIONS_EXPORT CartesianProductStrategy : public EnumerationStrategyBase {
size_t m_numPermutationsProcessed;
public:
CartesianProductStrategy()
: EnumerationStrategyBase(), m_numPermutationsProcessed() {}
using EnumerationStrategyBase::initialize;
virtual void initializeStrategy(const ChemicalReaction &, const EnumerationTypes::BBS &) {
m_numPermutationsProcessed = 0;
}
virtual const char *type() const { return "CartesianProductStrategy"; }
//! The current permutation {r1, r2, ...}
virtual const EnumerationTypes::RGROUPS &next() {
if (m_numPermutationsProcessed) {
increment();
} else
++m_numPermutationsProcessed;
return m_permutation;
}
virtual boost::uint64_t getPermutationIdx() const {
return m_numPermutationsProcessed; }
virtual operator bool() const { return hasNext(); }
EnumerationStrategyBase *copy() const {
return new CartesianProductStrategy(*this);
}
private:
void increment() {
next(0);
++m_numPermutationsProcessed;
}
bool hasNext() const {
// Fix me -> use multiprecision int here???
if (m_numPermutations == EnumerationStrategyBase::EnumerationOverflow ||
m_numPermutationsProcessed < rdcast<size_t>(m_numPermutations)) {
return true;
} else {
return false;
}
}
void next(size_t rowToIncrement) {
if (!hasNext()) return;
m_permutation[rowToIncrement] += 1;
size_t max_index_of_row = m_permutationSizes[rowToIncrement] - 1;
if (m_permutation[rowToIncrement] > max_index_of_row) {
m_permutation[rowToIncrement] = 0;
next(rowToIncrement + 1);
}
}
private:
#ifdef RDK_USE_BOOST_SERIALIZATION
friend class boost::serialization::access;
template <class Archive>
void serialize(Archive &ar, const unsigned int /*version*/) {
ar &boost::serialization::base_object<EnumerationStrategyBase>(*this);
ar &m_numPermutationsProcessed;
}
#endif
};
}
#ifdef RDK_USE_BOOST_SERIALIZATION
BOOST_CLASS_VERSION(RDKit::CartesianProductStrategy, 1)
#endif
#endif
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