/*
* Copyright 2009-2020 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#pragma once
#ifndef VOTCA_XTP_PAIRCALCULATOR_H
#define VOTCA_XTP_PAIRCALCULATOR_H
// Local VOTCA includes
#include "qmcalculator.h"
namespace votca {
namespace xtp {
class PairCalculator : public QMCalculator {
public:
PairCalculator(){};
virtual ~PairCalculator(){};
bool EvaluateFrame(Topology *top);
virtual void EvaluatePair(Topology *top, QMPair *pair){};
};
bool PairCalculator::EvaluateFrame(Topology *top) {
// Rigidify if (a) not rigid yet (b) rigidification at all possible
if (!top->isRigid()) {
bool isRigid = top->Rigidify();
if (!isRigid) {
return 0;
}
} else {
std::cout << std::endl << "... ... System is already rigidified.";
}
std::cout << std::endl;
QMNBList &nblist = top->NBList();
QMNBList::iterator pit;
for (pit = nblist.begin(); pit != nblist.end(); pit++) {
EvaluatePair(top, *pit);
if ((*pit)->getId() == -1) {
std::string pairId = boost::lexical_cast<std::string>((*pit)->getId());
std::string pdbname = "Pair" + pairId + ".pdb";
}
}
return 1;
}
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_PAIRCALCULATOR_H