libhoomd/computes/ConstraintSphere.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 #include <boost/shared_ptr.hpp>
  53
  54 #include "ForceConstraint.h"
  55 #include "ParticleGroup.h"
  56
  57 /*! \file ConstraintSphere.h
  58     \brief Declares a class for computing sphere constraint forces
  59 */
  60
  61 #ifdef NVCC
  62 #error This header cannot be compiled by nvcc
  63 #endif
  64
  65 #ifndef __CONSTRAINT_SPHERE_H__
  66 #define __CONSTRAINT_SPHERE_H__
  67
  68 //! Applys a constraint force to keep a group of particles on a sphere
  69 /*! \ingroup computes
  70 */
  71 class ConstraintSphere : public ForceConstraint
  72     {
  73     public:
  74         //! Constructs the compute
  75         ConstraintSphere(boost::shared_ptr<SystemDefinition> sysdef,
  76                          boost::shared_ptr<ParticleGroup> group,
  77                          Scalar3 P,
  78                          Scalar r);
  79
  80         //! Destructor
  81         virtual ~ConstraintSphere();
  82
  83         //! Set the force to a new value
  84         void setSphere(Scalar3 P, Scalar r);
  85
  86         //! Return the number of DOF removed by this constraint
  87         virtual unsigned int getNDOFRemoved();
  88
  89     protected:
  90         boost::shared_ptr<ParticleGroup> m_group;   //!< Group of particles on which this constraint is applied
  91         Scalar3 m_P;         //!< Position of the sphere
  92         Scalar m_r;          //!< Radius of the sphere
  93
  94         //! Actually compute the forces
  95         virtual void computeForces(unsigned int timestep);
  96
  97     private:
  98         //! Validate that the sphere is in the box and all particles are very near the constraint
  99         void validate();
 100     };
 101
 102 //! Exports the ConstraintSphere class to python
 103 void export_ConstraintSphere();
 104
 105 #endif