Line data    Source code

       1              : // Copyright (C) 2015 Technische Universitaet Muenchen
       2              : // This file is part of the Mamico project. For conditions of distribution
       3              : // and use, please see the copyright notice in Mamico's main folder, or at
       4              : // www5.in.tum.de/mamico
       5              : #ifndef _MOLECULARDYNAMICS_CONFIGURATIONS_SIMULATIONCONFIGURATION_H_
       6              : #define _MOLECULARDYNAMICS_CONFIGURATIONS_SIMULATIONCONFIGURATION_H_
       7              : 
       8              : #include "simplemd/MolecularDynamicsDefinitions.h"
       9              : #include "tarch/configuration/Configuration.h"
      10              : #include "tarch/la/Vector.h"
      11              : #include <iostream>
      12              : 
      13              : namespace simplemd {
      14              : namespace configurations {
      15              : class SimulationConfiguration;
      16              : }
      17              : } // namespace simplemd
      18              : 
      19              : /** simulation configuration for MD. Currently includes information on timestepping only.
      20              :  *  @author Philipp Neumann
      21              :  */
      22              : class simplemd::configurations::SimulationConfiguration : public tarch::configuration::Configuration {
      23              : public:
      24              :   SimulationConfiguration();
      25            0 :   virtual ~SimulationConfiguration() {}
      26              : 
      27              :   void parseSubtag(tinyxml2::XMLElement* node);
      28              : 
      29              :   /**
      30              :    * Return name of xml tag that is associated to the configuration.
      31              :    */
      32              :   std::string getTag() const;
      33              : 
      34              :   /**
      35              :    * Is config valid?
      36              :    *
      37              :    * This operation usually fails, if
      38              :    *
      39              :    * - parseSubtag() hasn't been called, i.e. configuration has not been
      40              :    *   used, or
      41              :    * - parseSubtag() failed due to a wrong file.
      42              :    *
      43              :    * If a tag ain't optional and parseSubtag() was not called (first case)
      44              :    */
      45              :   bool isValid() const;
      46              : 
      47              :   /** getters for all parsed and computed quantities */
      48           12 :   const double& getDt() const { return _dt; }
      49              :   const unsigned int& getNumberOfTimesteps() const { return _numberOfTimesteps; }
      50              :   const unsigned int& computeMacroscopicQuantitiesEveryTimestep() const { return _computeMacroscopicQuantitiesEveryTimestep; }
      51              :   const bool& fixSeed() const { return _fixSeed; }
      52              :   const bool& useOverlappingCommunicationWithForceComputation() const { return _overlapCommWithForceComputation; }
      53              : 
      54              : private:
      55              :   static const std::string DT;
      56              :   static const std::string NUMBER_OF_TIMESTEPS;
      57              :   static const std::string COMPUTE_QUANTITIES_EVERY_TIMESTEP;
      58              :   static const std::string FIX_SEED;
      59              :   static const std::string OVERLAP_COMMUNICATION_WITH_FORCE_COMPUTATION;
      60              : 
      61              :   double _dt;
      62              :   unsigned int _numberOfTimesteps;
      63              : 
      64              :   /** number of timesteps between subsequent macroscopic quantity evaluations */
      65              :   unsigned int _computeMacroscopicQuantitiesEveryTimestep;
      66              : 
      67              :   /** if true, the seed of the random number service is fixed in all simulation runs. */
      68              :   bool _fixSeed;
      69              : 
      70              :   /** if true, the force computation and the send/receive-operations for molecules at the process boundaries
      71              :    *  are overlapped.
      72              :    */
      73              :   bool _overlapCommWithForceComputation;
      74              : 
      75              :   bool _isValid;
      76              : };
      77              : 
      78              : #endif // _MOLECULARDYNAMICS_CONFIGURATIONS_SIMULATIONCONFIGURATION_H_