beadmotif.h

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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.
 *
 */
 
#pragma once
#ifndef VOTCA_CSG_BEADMOTIF_H
#define VOTCA_CSG_BEADMOTIF_H
 
// VOTCA includes
#include <votca/tools/reducedgraph.h>
 
// Local VOTCA includes
#include "basebead.h"
#include "beadstructure.h"
 
namespace votca {
namespace csg {
 
class BeadMotif : public BeadStructure {
 public:
  enum MotifType {
    empty,
    single_bead,
    line,
    loop,
    fused_ring,
    single_structure,
    multiple_structures,
    undefined
  };
 
  BeadMotif() = default;
 
  BeadMotif(const BeadStructure &structure) : BeadStructure(structure) {};
 
  MotifType getType();
 
  bool isMotifSimple();
 
  void ConnectBeads(const Index &bead1_id, const Index &bead2_id) final;
 
 private:
  MotifType type_ = MotifType::undefined;
  bool junctionsUpToDate_ = false;
  bool type_up_to_date_ = false;
 
  std::vector<Index> junctions_;
  tools::ReducedGraph reduced_graph_;
 
  void UpdateOnBeadAddition_() final;
  void InitializeGraph_();
  bool junctionExist_();
  void CalculateType_();
  bool isSingle_() const noexcept;
  bool isLine_();
  bool isLoop_();
  bool isFusedRing_();
};
}  // namespace csg
}  // namespace votca
 
#endif  // VOTCA_CSG_BEADMOTIF_H