libhoomd/computes/HarmonicImproperForceCompute.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  36 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDER AND CONTRIBUTORS ``AS IS'' AND
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  41 IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
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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 HarmonicImproperForceCompute.h
  60     \brief Declares a class for computing harmonic impropers
  61 */
  62
  63 #ifdef NVCC
  64 #error This header cannot be compiled by nvcc
  65 #endif
  66
  67 #ifndef __HARMONICIMPROPERFORCECOMPUTE_H__
  68 #define __HARMONICIMPROPERFORCECOMPUTE_H__
  69
  70 //! Computes harmonic improper forces on each particle
  71 /*! Harmonic improper forces are computed on every particle in the simulation.
  72
  73     The impropers which forces are computed on are accessed from ParticleData::getImproperData
  74     \ingroup computes
  75 */
  76 class HarmonicImproperForceCompute : public ForceCompute
  77     {
  78     public:
  79         //! Constructs the compute
  80         HarmonicImproperForceCompute(boost::shared_ptr<SystemDefinition> sysdef);
  81
  82         //! Destructor
  83         virtual ~HarmonicImproperForceCompute();
  84
  85         //! Set the parameters
  86         virtual void setParams(unsigned int type, Scalar K, Scalar chi);
  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     protected:
 108         Scalar *m_K;    //!< K parameter for multiple improper tyes
 109         Scalar *m_chi;  //!< Chi parameter for multiple impropers
 110
 111         boost::shared_ptr<ImproperData> m_improper_data;    //!< Improper data to use in computing impropers
 112
 113         //! Actually compute the forces
 114         virtual void computeForces(unsigned int timestep);
 115     };
 116
 117 //! Exports the ImproperForceCompute class to python
 118 void export_HarmonicImproperForceCompute();
 119
 120 #endif