#pragma once
#ifndef VOTCA_XTP_PAIRCALCULATOR_H
#define VOTCA_XTP_PAIRCALCULATOR_H
#include <votca/xtp/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