libhoomd/computes/LJWallForceCompute.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
   3 (HOOMD-blue) Open Source Software License Copyright 2009-2014 The Regents of
   4 the University of Michigan All rights reserved.
   5
   6 HOOMD-blue may contain modifications ("Contributions") provided, and to which
   7 copyright is held, by various Contributors who have granted The Regents of the
   8 University of Michigan the right to modify and/or distribute such Contributions.
   9
  10 You may redistribute, use, and create derivate works of HOOMD-blue, in source
  11 and binary forms, provided you abide by the following conditions:
  12
  13 * Redistributions of source code must retain the above copyright notice, this
  14 list of conditions, and the following disclaimer both in the code and
  15 prominently in any materials provided with the distribution.
  16
  17 * Redistributions in binary form must reproduce the above copyright notice, this
  18 list of conditions, and the following disclaimer in the documentation and/or
  19 other materials provided with the distribution.
  20
  21 * All publications and presentations based on HOOMD-blue, including any reports
  22 or published results obtained, in whole or in part, with HOOMD-blue, will
  23 acknowledge its use according to the terms posted at the time of submission on:
  24 http://codeblue.umich.edu/hoomd-blue/citations.html
  25
  26 * Any electronic documents citing HOOMD-Blue will link to the HOOMD-Blue website:
  27 http://codeblue.umich.edu/hoomd-blue/
  28
  29 * Apart from the above required attributions, neither the name of the copyright
  30 holder nor the names of HOOMD-blue's contributors may be used to endorse or
  31 promote products derived from this software without specific prior written
  32 permission.
  33
  34 Disclaimer
  35
  36 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDER AND CONTRIBUTORS ``AS IS'' AND
  37 ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
  38 WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE, AND/OR ANY
  39 WARRANTIES THAT THIS SOFTWARE IS FREE OF INFRINGEMENT ARE DISCLAIMED.
  40
  41 IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT,
  42 INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
  43 BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
  44 DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
  45 LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE
  46 OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
  47 ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  48 */
  49
  50 // Maintainer: joaander
  51
  52 /*! \file LJWallForceCompute.h
  53     \brief Declares the LJWallForceCompute class
  54 */
  55
  56 #ifdef NVCC
  57 #error This header cannot be compiled by nvcc
  58 #endif
  59
  60 #include <boost/shared_ptr.hpp>
  61
  62 #include "ForceCompute.h"
  63
  64 #ifndef __LJWallForceCompute__
  65 #define __LJWallForceCompute__
  66
  67 //! Computes an LJ-type force between each particle and each wall in the simulation
  68 /*!
  69     \ingroup computes
  70 */
  71 class LJWallForceCompute :  public ForceCompute
  72     {
  73     public:
  74         //! Constructor
  75         LJWallForceCompute(boost::shared_ptr<SystemDefinition> sysdef, Scalar r_cut);
  76         //! Destructor
  77         virtual ~LJWallForceCompute();
  78         //! Sets force parameters
  79         virtual void setParams(unsigned int typ, Scalar lj1, Scalar lj2);
  80
  81         //! Sets a new cuttoff
  82         /*! \param r_cut New cuttoff to set */
  83         void setRCut(Scalar r_cut)
  84             {
  85             m_r_cut = r_cut;
  86             }
  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     protected:
  95         //! Computes forces
  96         virtual void computeForces(unsigned int timestep);
  97
  98         Scalar m_r_cut;         //!< Cuttoff distance beyond which the force is set to 0
  99
 100         Scalar * __restrict__ m_lj1;    //!< Parameter for computing forces (m_ntypes by m_ntypes array)
 101         Scalar * __restrict__ m_lj2;    //!< Parameter for computing forces (m_ntypes by m_ntypes array)
 102     };
 103
 104 //! Exports the LJWallForceCompute class to python
 105 void export_LJWallForceCompute();
 106
 107 #endif