/*
* Copyright 2009-2019 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.
*
*/
#include <votca/xtp/mmregion.h>
namespace votca {
namespace xtp {
template <class T>
double MMRegion<T>::charge() const {
double charge = 0.0;
for (const auto& seg : _segments) {
for (const auto& site : seg) {
charge += site.getCharge();
}
}
return charge;
}
template <class T>
void MMRegion<T>::WritePDB(csg::PDBWriter& writer) const {
for (const auto& seg : _segments) {
writer.WriteContainer(seg);
}
}
template <class T>
void MMRegion<T>::WriteToCpt(CheckpointWriter& w) const {
w(_id, "id");
w(identify(), "type");
Index size = Index(_segments.size());
w(size, "size");
CheckpointWriter ww = w.openChild("segments");
for (const auto& seg : _segments) {
CheckpointWriter www =
ww.openChild(seg.identify() + "_" + std::to_string(seg.getId()));
seg.WriteToCpt(www);
}
}
template <class T>
void MMRegion<T>::ReadFromCpt(CheckpointReader& r) {
r(_id, "id");
Index size;
r(size, "size");
_segments.clear();
_segments.reserve(size);
T dummy("dummy", 0);
CheckpointReader rr = r.openChild("segments");
for (Index i = 0; i < size; i++) {
CheckpointReader rrr =
rr.openChild(dummy.identify() + "_" + std::to_string(i));
_segments.push_back(T(rrr));
}
}
template class MMRegion<PolarSegment>;
template class MMRegion<StaticSegment>;
} // namespace xtp
} // namespace votca