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_RDFCONFIGURATION_H_
       6              : #define _MOLECULARDYNAMICS_CONFIGURATIONS_RDFCONFIGURATION_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 RDFConfiguration;
      16              : }
      17              : } // namespace simplemd
      18              : 
      19              : /** configuration input for RDF sampling.
      20              :  *  @author Philipp Neumann
      21              :  */
      22              : class simplemd::configurations::RDFConfiguration : public tarch::configuration::Configuration {
      23              : public:
      24              :   RDFConfiguration();
      25         1224 :   virtual ~RDFConfiguration() {}
      26              : 
      27              :   void parseSubtag(tinyxml2::XMLElement* node);
      28              : 
      29              :   /**
      30              :    * Return name of xml tag that is associated to the configuration.
      31              :    */
      32              :   virtual 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              :   const bool& isDefined() const { return _isDefined; }
      49              :   const unsigned int& getStartAtTimestep() const { return _startAtTimestep; }
      50              :   const unsigned int& getEvaluateEveryTimestep() const { return _evaluateEveryTimestep; }
      51              :   const unsigned int& getWriteEveryTimestep() const { return _writeEveryTimestep; }
      52              :   const unsigned int& getNumberOfPoints() const { return _numberPoints; }
      53              : 
      54              : private:
      55              :   static const std::string START_AT_TIMESTEP;
      56              :   static const std::string EVALUATE_EVERY_TIMESTEP;
      57              :   static const std::string WRITE_EVERY_TIMESTEP;
      58              :   static const std::string NUMBER_OF_POINTS;
      59              : 
      60              :   /** first timestep when the rdf-evaluation shall be started */
      61              :   unsigned int _startAtTimestep;
      62              : 
      63              :   /** timesteps per subsequent rdf evaluations */
      64              :   unsigned int _evaluateEveryTimestep;
      65              : 
      66              :   /** number of timesteps per vtk output. If this value is zero, no output is written at all */
      67              :   unsigned int _writeEveryTimestep;
      68              : 
      69              :   /** number of points used to discretise the distance between two molecules (between r=0 and r=r_cutoff) */
      70              :   unsigned int _numberPoints;
      71              : 
      72              :   /** true, if the configuration was parsed */
      73              :   bool _isDefined;
      74              : 
      75              :   bool _isValid;
      76              : };
      77              : 
      78              : #endif // _MOLECULARDYNAMICS_CONFIGURATIONS_RDFCONFIGURATION_H_