VelocityVerletIntegrator.h

namespace OpenMM {

/**
 * This is an Integrator which simulates a System using the velocity Verlet algorithm.
 */

class OPENMM_EXPORT VelocityVerletIntegrator : public Integrator {
public:
    /**
     * Create a VelocityVerletIntegrator.
     * 
     * @param stepSize the step size with which to integrator the system (in picoseconds)
     */
    VelocityVerletIntegrator(double stepSize);
   /**
     * Advance a simulation through time by taking a series of time steps.
     * 
     * @param steps   the number of time steps to take
     */
    void step(int steps);
protected:
    /**
     * This will be called by the Context when it is created.  It informs the Integrator
     * of what context it will be integrating, and gives it a chance to do any necessary initialization.
     * It will also get called again if the application calls reinitialize() on the Context.
     */
    void initialize(ContextImpl& context);
    /**
     * Get the names of all Kernels used by this Integrator.
     */
    std::vector<std::string> getKernelNames();
    
    
private:
    ContextImpl* context;
    Context* owner;
    Kernel kernel;
};

} // namespace OpenMM

#endif /*OPENMM_VELOCITYVERLETINTEGRATOR_H_*/