/*
* 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.
*
*/
// Standard includes
#include <vector>
// Local VOTCA includes
#include "votca/xtp/polarregion.h"
#include "votca/xtp/qmregion.h"
#include "votca/xtp/region.h"
#include "votca/xtp/staticregion.h"
namespace votca {
namespace xtp {
std::vector<double> Region::ApplyInfluenceOfOtherRegions(
std::vector<std::unique_ptr<Region> >& regions) {
std::vector<double> energies = std::vector<double>(regions.size(), 0.0);
for (std::unique_ptr<Region>& reg : regions) {
Index id = reg->getId();
if (id == this->getId()) {
continue;
}
QMRegion QMdummy(0, _log, "");
StaticRegion Staticdummy(0, _log);
PolarRegion Polardummy(0, _log);
XTP_LOG(Log::error, _log)
<< TimeStamp() << " Evaluating interaction between " << this->identify()
<< " " << this->getId() << " and " << reg->identify() << " "
<< reg->getId() << std::flush;
if (reg->identify() == QMdummy.identify()) {
QMRegion* qmregion = dynamic_cast<QMRegion*>(reg.get());
energies[id] = InteractwithQMRegion(*qmregion);
} else if (reg->identify() == Staticdummy.identify()) {
StaticRegion* staticregion = dynamic_cast<StaticRegion*>(reg.get());
energies[id] = InteractwithStaticRegion(*staticregion);
} else if (reg->identify() == Polardummy.identify()) {
PolarRegion* polarregion = dynamic_cast<PolarRegion*>(reg.get());
energies[id] = InteractwithPolarRegion(*polarregion);
} else {
throw std::runtime_error(
"Interaction of regions with types:" + this->identify() + " and " +
reg->identify() + " not implemented");
}
}
return energies;
}
void Region::AddResults(tools::Property& prop) const {
tools::Property& region = prop.add("region", "");
region.setAttribute("type", identify());
region.setAttribute("id", getId());
region.setAttribute("size", size());
region.setAttribute("Tot_charge", (boost::format("%1$1.6e") % charge()));
AppendResult(region);
}
} // namespace xtp
} // namespace votca