csgapplication.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_CSGAPPLICATION_H
#define VOTCA_CSG_CSGAPPLICATION_H
 
// VOTCA includes
#include <memory>
#include <votca/tools/application.h>
#include <votca/tools/mutex.h>
#include <votca/tools/thread.h>
 
// Local VOTCA includes
#include "cgobserver.h"
#include "topology.h"
#include "topologymap.h"
#include "trajectoryreader.h"
 
namespace votca {
namespace csg {
 
class CsgApplication : public tools::Application {
 public:
  CsgApplication() = default;
  ~CsgApplication() override = default;
 
  void Initialize() override;
  bool EvaluateOptions() override;
 
  void Run(void) override;
 
  void ShowHelpText(std::ostream &out) override;
 
 
  virtual bool DoMapping(void) { return false; }
 
  virtual bool DoMappingDefault(void) { return true; }
 
  virtual bool DoTrajectory(void) { return false; }
 
  /* \brief overload and return true to enable threaded calculations */
  virtual bool DoThreaded(void) { return false; }
 
  /* \brief overload and return false to disable synchronized (while threaded)
   * calculations */
  virtual bool SynchronizeThreads(void) {
    if (DoThreaded()) {
      return true;
    } else {
      return false;
    }
  }
 
  virtual bool NeedsTopology(void) { return true; }
 
 
  virtual bool EvaluateTopology(Topology *, Topology * = nullptr) {
    return true;
  }
 
  void AddObserver(CGObserver *observer);
 
  virtual void BeginEvaluate(Topology *top, Topology *top_ref = nullptr);
  virtual void EndEvaluate();
  // \brief called for each frame which is mapped
  virtual void EvalConfiguration(Topology *top, Topology *top_ref = nullptr);
 
  // thread related stuff follows
 
  class Worker : public tools::Thread {
   public:
    Worker() = default;
 
    virtual void EvalConfiguration(Topology *top,
                                   Topology *top_ref = nullptr) = 0;
 
    Index getId() { return id_; }
 
   protected:
    CsgApplication *app_ = nullptr;
    Topology top_, top_cg_;
    std::unique_ptr<TopologyMap> map_;
    Index id_ = -1;
 
    void Run(void) override;
 
    void setApplication(CsgApplication *app) { app_ = app; }
 
    void setId(Index id) { id_ = id; }
 
    friend class CsgApplication;
  };
 
  bool ProcessData(Worker *worker);
 
  virtual std::unique_ptr<Worker> ForkWorker(void);
 
  virtual void MergeWorker(Worker *worker);
 
 protected:
  std::list<CGObserver *> observers_;
  bool do_mapping_;
  std::vector<std::unique_ptr<Worker>> myWorkers_;
  Index nframes_;
  bool is_first_frame_;
  Index nthreads_;
  tools::Mutex nframesMutex_;
  tools::Mutex traj_readerMutex_;
 
  std::vector<std::unique_ptr<tools::Mutex>> threadsMutexesIn_;
  std::vector<std::unique_ptr<tools::Mutex>> threadsMutexesOut_;
  std::unique_ptr<TrajectoryReader> traj_reader_;
};
 
inline void CsgApplication::AddObserver(CGObserver *observer) {
  observers_.push_back(observer);
}
 
}  // namespace csg
}  // namespace votca
 
#endif  // VOTCA_CSG_CSGAPPLICATION_H