cgengine.h

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/*
 * Copyright 2009-2021 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.
 *
 */
 
#ifndef VOTCA_CSG_CGENGINE_H
#define VOTCA_CSG_CGENGINE_H
 
// Standard includes
#include <list>
#include <map>
#include <memory>
 
// Third party includes
#include <boost/program_options.hpp>
 
// VOTCA includes
#include <votca/tools/datacollection.h>
#include <votca/tools/tokenizer.h>
 
// Local VOTCA includes
#include "cgengine.h"
#include "cgmoleculedef.h"
#include "cgobserver.h"
#include "molecule.h"
#include "nematicorder.h"
#include "topology.h"
#include "topologymap.h"
#include "topologyreader.h"
#include "trajectoryreader.h"
#include "trajectorywriter.h"
 
namespace votca {
namespace csg {
 
class CGEngine {
 public:
  CGEngine();
 
  std::unique_ptr<TopologyMap> CreateCGTopology(const Topology &in,
                                                Topology &out);
 
  void LoadMoleculeType(const std::string &filename);
 
  CGMoleculeDef *getMoleculeDef(const std::string &name);
 
  void AddIgnore(const std::string &pattern) { ignores_.push_back(pattern); }
 
  bool IsIgnored(const std::string &ident);
 
 private:
  std::map<std::string, std::unique_ptr<CGMoleculeDef>> molecule_defs_;
 
  std::list<std::string> ignores_;
};
 
inline CGMoleculeDef *CGEngine::getMoleculeDef(const std::string &name) {
  std::map<std::string, std::unique_ptr<CGMoleculeDef>>::iterator iter;
 
  // if there is only 1 molecule definition, don't care about the name
  if (molecule_defs_.size() == 1 && name == "unnamed") {
    return (*(molecule_defs_.begin())).second.get();
  }
 
  iter = molecule_defs_.find(name);
  if (iter == molecule_defs_.end()) {
    return nullptr;
  }
  return (*iter).second.get();
}
 
inline bool CGEngine::IsIgnored(const std::string &ident) {
  for (auto &ignore_ : ignores_) {
    if (tools::wildcmp(ignore_, ident)) {
      return true;
    }
  }
  return false;
}
 
}  // namespace csg
}  // namespace votca
 
#endif  // VOTCA_CSG_CGENGINE_H