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_MOLECULECONFIGURATION_H_
       6              : #define _MOLECULARDYNAMICS_CONFIGURATIONS_MOLECULECONFIGURATION_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 MoleculeConfiguration;
      16              : }
      17              : } // namespace simplemd
      18              : 
      19              : /** reads properties for a single molecule.
      20              :  *  @author Philipp Neumann
      21              :  */
      22              : class simplemd::configurations::MoleculeConfiguration : public tarch::configuration::Configuration {
      23              : public:
      24              :   MoleculeConfiguration();
      25          408 :   virtual ~MoleculeConfiguration() {}
      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              :   const tarch::la::Vector<MD_DIM, double>& getMeanVelocity() const { return _meanVelocity; }
      49              :   const double& getTemperature() const { return _temperature; }
      50              :   const double& getMass() const { return _mass; }
      51              :   const double& getEpsilon() const { return _epsilon; }
      52              :   const double& getSigma() const { return _sigma; }
      53              : 
      54              : private:
      55              :   static const std::string MEAN_VELOCITY;
      56              :   static const std::string TEMPERATURE;
      57              :   static const std::string MASS;
      58              :   static const std::string EPSILON;
      59              :   static const std::string SIGMA;
      60              : 
      61              :   tarch::la::Vector<MD_DIM, double> _meanVelocity;
      62              :   double _temperature;
      63              :   double _mass;
      64              :   double _epsilon;
      65              :   double _sigma;
      66              : 
      67              :   bool _isValid;
      68              : };
      69              : #endif // _MOLECULARDYNAMICS_CONFIGURATIONS_MOLECULECONFIGURATION_H_