bondedstatistics.cc

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/*
 * 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 "bondedstatistics.h"
 
using namespace votca::tools;
 
namespace votca {
namespace csg {
 
void BondedStatistics::BeginCG(Topology *top, Topology *) {
  bonded_values_.clear();
  for (auto &interaction : top->BondedInteractions()) {
    bonded_values_.CreateArray(interaction->getName());
  }
}
 
void BondedStatistics::EndCG() {}
 
void BondedStatistics::EvalConfiguration(Topology *conf, Topology *) {
  InteractionContainer &ic = conf->BondedInteractions();
  InteractionContainer::iterator ia;
 
  DataCollection<double>::iterator is;
  for (ia = ic.begin(), is = bonded_values_.begin(); ia != ic.end();
       ++ia, ++is) {
    (*is)->push_back((*ia)->EvaluateVar(*conf));
  }
}
 
}  // namespace csg
}  // namespace votca