libhoomd/data_structures/Initializers.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file Initializers.h
  53     \brief Declares a few initializers for setting up ParticleData instances
  54 */
  55
  56 #ifdef NVCC
  57 #error This header cannot be compiled by nvcc
  58 #endif
  59
  60 #include "ParticleData.h"
  61
  62 #ifndef __INITIALIZERS_H__
  63 #define __INITIALIZERS_H__
  64
  65 //! Forward declaration of SnapshotSystemData
  66 class SnapshotSystemData;
  67
  68 //! Inits a ParticleData with a simple cubic array of particles
  69 /*! A number of particles along each axis are specified along with a spacing
  70     between particles. This initializer only generates a single particle type.
  71     \ingroup data_structs
  72 */
  73 class SimpleCubicInitializer
  74     {
  75     public:
  76         //! Set the parameters
  77         SimpleCubicInitializer(unsigned int M, Scalar spacing, const std::string &type_name);
  78         //! Empty Destructor
  79         virtual ~SimpleCubicInitializer() { }
  80
  81         //! initializes a snapshot with the particle data
  82         virtual boost::shared_ptr<SnapshotSystemData> getSnapshot() const;
  83
  84     private:
  85         unsigned int m_M;   //!< Number of particles wide to make the box
  86         Scalar m_spacing;   //!< Spacing between particles
  87         BoxDim box;         //!< Precalculated box
  88         std::string m_type_name;    //!< Name of the particle type created
  89     };
  90
  91 //! Inits a ParticleData with randomly placed particles in a cube
  92 /*! A minimum distance parameter is provided so that particles are never
  93     placed too close together. This initializer only generates a single particle
  94     type.
  95 */
  96 class RandomInitializer
  97     {
  98     public:
  99         //! Set the parameters
 100         RandomInitializer(unsigned int N, Scalar phi_p, Scalar min_dist, const std::string &type_name);
 101         //! Empty Destructor
 102         virtual ~RandomInitializer() { }
 103
 104         //! initializes a snapshot with the particle data
 105         virtual boost::shared_ptr<SnapshotSystemData> getSnapshot() const;
 106
 107         //! Sets the random seed to use in the generation
 108         void setSeed(unsigned int seed);
 109
 110     protected:
 111         unsigned int m_N;           //!< Number of particles to generate
 112         Scalar m_phi_p;             //!< Packing fraction to generate the particles at
 113         Scalar m_min_dist;          //!< Minimum distance to separate particles by
 114         BoxDim m_box;               //!< Box to put the particles in
 115         std::string m_type_name;    //!< Name of the particle type created
 116     };
 117
 118
 119 //! Creates a random particle system with walls defined on all 6 faces of the cube
 120 /*! A \a wall_buffer argument is specified in the the call to the constructor which shifts the edge of the
 121     simulation box out that distance from the walls.
 122 */
 123 class RandomInitializerWithWalls : public RandomInitializer
 124     {
 125     public:
 126         //! Set the parameters
 127         RandomInitializerWithWalls(unsigned int N, Scalar phi_p, Scalar min_dist, Scalar wall_buffer, const std::string &type_name);
 128         //! Empty Destructor
 129         virtual ~RandomInitializerWithWalls() ;
 130
 131         //! initializes a snapshot with the particle data
 132         virtual boost::shared_ptr<SnapshotSystemData> getSnapshot() const;
 133
 134     protected:
 135         Scalar m_wall_buffer;   //!< Buffer distance between the wall and the edge of the box
 136         BoxDim m_real_box;      //!< Stores the actual dimensions of the box where the walls are defined
 137
 138     };
 139
 140 //! Exports the SimpleCubicInitializer class to python
 141 void export_SimpleCubicInitializer();
 142 //! Exports the RandomInitializer class to python
 143 void export_RandomInitializer();
 144 //! Exports the RandomInitializerWithWalls class to python
 145 void export_RandomInitializerWithWalls();
 146
 147 #endif