libhoomd/data_structures/IntegratorData.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file IntegratorData.h
  53     \brief Contains declarations for IntegratorData.
  54  */
  55
  56 #ifdef NVCC
  57 #error This header cannot be compiled by nvcc
  58 #endif
  59
  60 #ifndef __INTEGRATORDATA_H__
  61 #define __INTEGRATORDATA_H__
  62
  63 #include "ParticleData.h"
  64 #include <string>
  65
  66
  67 //! Stores integrator variables
  68 /*! The integration state is necessary for exact restarts.  Extended systems
  69     integrators in the spirit of Nose-Hoover store the positions, velocities,
  70     etc. of the fictitious variables.  Other integrators store a random number
  71     seed.
  72     \ingroup data_structs
  73 */
  74 struct IntegratorVariables
  75     {
  76     std::string type;                   //!<The type of integrator (NVT, NPT, etc.)
  77     std::vector<Scalar> variable;       //!<Variables that define the integration state
  78     };
  79
  80 //! Stores all integrator variables in the simulation
  81 /*! IntegratorData keeps track of the parameters for all of the integrators
  82     defined in the simulation, so that they can be saved and reloaded from data files.
  83
  84     Each integrator must register with IntegratorData by calling registerIntegrator(), which returns an unsinged int
  85     to be used to access the variables for that integrator. The same sequence of registerIntegrator() calls will produce
  86     the same set of handles, so they can be used to read existing state values after loading data from a file.
  87
  88     The state of current registered integrators is reset when a new IntegratorData is constructed. This is consistent
  89     with the above use-case, as the construction of a new IntegratorData means the construction of a new SystemData, and
  90     hence a new series of constructed Integrators, which will then re-register.
  91
  92     \ingroup data_structs
  93 */
  94 class IntegratorData
  95     {
  96     public:
  97         //! Constructs an empty list with no integrator variables
  98         IntegratorData() : m_num_registered(0) {}
  99
 100         //! Constructs an IntegratorData from a given set of IntegratorVariables
 101         IntegratorData(const std::vector<IntegratorVariables>& variables)
 102             : m_num_registered(0)
 103             {
 104             m_integrator_variables = variables;
 105             }
 106
 107         //! Destructor
 108         ~IntegratorData() {}
 109
 110         //! Register an integrator (should occur during integrator construction)
 111         unsigned int registerIntegrator();
 112
 113         //! Get the number of integrator variables
 114         /*! \return Number of integrator variables present
 115         */
 116         unsigned int getNumIntegrators() const
 117             {
 118             return (unsigned int)m_integrator_variables.size();
 119             }
 120
 121         //! Load a number of integrator variables
 122         /*! \param n Number of variables to load
 123             When loading from a file, a given number of integrator variables must be preloaded without registering them.
 124             This method does that. After calling load(n), setIntegratorVariables() can be called for \a i up to \a n-1
 125         */
 126         void load(unsigned int n)
 127             {
 128             m_integrator_variables.resize(n);
 129             }
 130
 131         //! Get a collection of integrator variables
 132         /*! \param i access integrator variables for integrator i
 133         */
 134         const IntegratorVariables& getIntegratorVariables(unsigned int i) const
 135             {
 136             assert(i < m_integrator_variables.size()); return m_integrator_variables[i];
 137             }
 138
 139         //! Set a collection of integrator variables
 140         /*! \param i set integrator variables for integrator i
 141             \param v Variables to set
 142         */
 143         void setIntegratorVariables(unsigned int i, const IntegratorVariables& v)
 144             {
 145             assert(i < m_integrator_variables.size()); m_integrator_variables[i] = v;
 146             }
 147
 148     private:
 149         unsigned int m_num_registered;                                  //!< Number of integrators that have registered
 150         std::vector<IntegratorVariables> m_integrator_variables;        //!< List of the integrator variables defined
 151
 152     };
 153
 154 //! Exports IntegratorData to python
 155 void export_IntegratorData();
 156
 157 #endif