libhoomd/computes/CGCMMAngleForceCompute.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: dnlebard
  51
  52 #include <boost/shared_ptr.hpp>
  53
  54 #include "ForceCompute.h"
  55 #include "BondedGroupData.h"
  56
  57 #include <vector>
  58
  59 /*! \file HarmonicAngleForceCompute.h
  60     \brief Declares a class for computing harmonic bonds
  61 */
  62
  63 #ifdef NVCC
  64 #error This header cannot be compiled by nvcc
  65 #endif
  66
  67 #ifndef __CGCMMANGLEFORCECOMPUTE_H__
  68 #define __CGCMMANGLEFORCECOMPUTE_H__
  69
  70 //! Computes harmonic angle forces for CGCMM coarse grain systems.
  71 /*! Harmonic angle forces are computed on every particle in the simulation.
  72
  73     The angles which forces are computed on are accessed from ParticleData::getAngleData
  74     \ingroup computes
  75 */
  76 class CGCMMAngleForceCompute : public ForceCompute
  77     {
  78     public:
  79         //! Constructs the compute
  80         CGCMMAngleForceCompute(boost::shared_ptr<SystemDefinition> pdata);
  81
  82         //! Destructor
  83         ~CGCMMAngleForceCompute();
  84
  85         //! Set the parameters
  86         virtual void setParams(unsigned int type, Scalar K, Scalar t_0, unsigned int cg_type, Scalar eps, Scalar sigma);
  87
  88         //! Returns a list of log quantities this compute calculates
  89         virtual std::vector< std::string > getProvidedLogQuantities();
  90
  91         //! Calculates the requested log value and returns it
  92         virtual Scalar getLogValue(const std::string& quantity, unsigned int timestep);
  93
  94         #ifdef ENABLE_MPI
  95         //! Get ghost particle fields requested by this pair potential
  96         /*! \param timestep Current time step
  97         */
  98         virtual CommFlags getRequestedCommFlags(unsigned int timestep)
  99             {
 100                 CommFlags flags = CommFlags(0);
 101                 flags[comm_flag::tag] = 1;
 102                 flags |= ForceCompute::getRequestedCommFlags(timestep);
 103                 return flags;
 104             }
 105         #endif
 106
 107
 108     protected:
 109         Scalar *m_K;    //!< K parameter for multiple angle tyes
 110         Scalar *m_t_0;  //!< t_0 parameter for multiple angle types
 111
 112         // THESE ARE NEW FOR GC ANGLES
 113         Scalar *m_eps;  //!< epsilon parameter for 1-3 repulsion of multiple angle tyes
 114         Scalar *m_sigma;//!< sigma parameter for 1-3 repulsion of multiple angle types
 115         Scalar *m_rcut;//!< cutoff parameter for 1-3 repulsion of multiple angle types
 116         unsigned int *m_cg_type; //!< coarse grain angle type index (0-3)
 117
 118         Scalar prefact[4]; //!< prefact precomputed prefactors for CG-CMM angles
 119         Scalar cgPow1[4];  //!< list of 1st powers for CG-CMM angles
 120         Scalar cgPow2[4];  //!< list of 2nd powers for CG-CMM angles
 121
 122         boost::shared_ptr<AngleData> m_CGCMMAngle_data; //!< Angle data to use in computing angles
 123
 124         //! Actually compute the forces
 125         virtual void computeForces(unsigned int timestep);
 126     };
 127
 128 //! Exports the BondForceCompute class to python
 129 void export_CGCMMAngleForceCompute();
 130
 131 #endif