libhoomd/computes/EAMForceCompute.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50
  51 // Maintainer: morozov
  52
  53 #include <boost/shared_ptr.hpp>
  54
  55 #include "ForceCompute.h"
  56 #include "NeighborList.h"
  57
  58 /*! \file EAMForceCompute.h
  59     \brief Declares the EAMForceCompute class
  60 */
  61
  62 #ifdef NVCC
  63 #error This header cannot be compiled by nvcc
  64 #endif
  65
  66 #ifndef __EAMFORCECOMPUTE_H__
  67 #define __EAMFORCECOMPUTE_H__
  68
  69 //! Computes Lennard-Jones forces on each particle
  70 /*! The total pair force is summed for each particle when compute() is called. Forces are only summed between
  71     neighboring particles with a separation distance less than \c r_cut. A NeighborList must be provided
  72     to identify these neighbors. Calling compute() in this class will in turn result in a call to the
  73     NeighborList's compute() to make sure that the neighbor list is up to date.
  74
  75     Usage: Construct a EAMForceCompute, providing it an already constructed ParticleData and NeighborList.
  76     Then set parameters for all possible pairs of types by calling setParams.
  77
  78     Forces can be computed directly by calling compute() and then retrieved with a call to acquire(), but
  79     a more typical usage will be to add the force compute to NVEUpdater or NVTUpdater.
  80
  81     \ingroup computes
  82 */
  83 class EAMForceCompute : public ForceCompute
  84     {
  85     public:
  86         //! Constructs the compute
  87         EAMForceCompute(boost::shared_ptr<SystemDefinition> sysdef,  char *filename, int type_of_file);
  88
  89         //! Destructor
  90         virtual ~EAMForceCompute();
  91
  92         //! Sets the neighbor list to be used for the EAM force
  93         virtual void set_neighbor_list(boost::shared_ptr<NeighborList> nlist);
  94
  95         //! Get the r cut value read from the EAM potential file
  96         virtual Scalar get_r_cut();
  97
  98         //! Returns a list of log quantities this compute calculates
  99         virtual std::vector< std::string > getProvidedLogQuantities();
 100
 101         //! Calculates the requested log value and returns it
 102         virtual Scalar getLogValue(const std::string& quantity, unsigned int timestep);
 103
 104         //! Shifting modes that can be applied to the energy
 105         virtual void loadFile(char *filename, int type_of_file);
 106
 107
 108     protected:
 109         boost::shared_ptr<NeighborList> m_nlist;       //!< The neighborlist to use for the computation
 110         Scalar m_r_cut;                                //!< Cuttoff radius beyond which the force is set to 0
 111         unsigned int m_ntypes;                         //!< Store the width and height of lj1 and lj2 here
 112
 113         Scalar drho;                                   //!< Undocumented parameter
 114         Scalar dr;                                     //!< Undocumented parameter
 115         Scalar rdrho;                                  //!< Undocumented parameter
 116         Scalar rdr;                                    //!< Undocumented parameter
 117         vector<Scalar> mass;                           //!< Undocumented parameter
 118         vector<int> types;                             //!< Undocumented parameter
 119         vector<string> names;                          //!< Undocumented parameter
 120         unsigned int nr;                               //!< Undocumented parameter
 121         unsigned int nrho;                             //!< Undocumented parameter
 122
 123
 124         vector<Scalar> electronDensity;                //!< array rho(r)
 125         vector<Scalar2> pairPotential;                  //!< array Z(r)
 126         vector<Scalar> embeddingFunction;              //!< array F(rho)
 127
 128         vector<Scalar> derivativeElectronDensity;      //!< array rho'(r)
 129         vector<Scalar> derivativePairPotential;        //!< array Z'(r)
 130         vector<Scalar> derivativeEmbeddingFunction;    //!< array F'(rho)
 131
 132         //! Actually compute the forces
 133         virtual void computeForces(unsigned int timestep);
 134     };
 135
 136 //! Exports the EAMForceCompute class to python
 137 void export_EAMForceCompute();
 138
 139 #endif