GlobalMasterSMD.h

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#ifndef GLOBALMASTERSMD_H
#define GLOBALMASTERSMD_H

#include "ReductionMgr.h"

class SubmitReduction;

class GlobalMasterSMD : public GlobalMaster {
public:
  /* initializes this to be a SMD master maintaing the group specified
     in <filename> bound by a spring with k=<spring_constant> to a
     point moving from its initial CM in the direction <direction>
     with speed <velocity>.  Must also be passed the desired rate of
     output <output_frequency> and the inital timestep # of the
     simulation <first_timestep> */
  GlobalMasterSMD(BigReal spring_constant,
                  BigReal transverse_spring_constant,
                  BigReal velocity,
                  const Vector direction, int output_frequency,
                  int first_timestep, const char *filename, int);
  ~GlobalMasterSMD();

private:
  virtual void calculate();

  /* prints out a message for timestep <t> reporting that the forced
     atoms are at CM position <p> and are feeling force <f> */
  void output(int t, Position p, Force f);

  /* read the atoms from the file into group 0 (only call this once!) */
  void parseAtoms(const char *file, int);
 
  BigReal k;
  BigReal k2;
  BigReal moveVel;   // A/timestep
  Vector moveDir;
  int outputFreq;
  Position cm;       // Initial center of mass
  int currentTime;   // Keep track of elapsed time steps for yourself!
  SubmitReduction *reduction; // For storing energy value as MISC
};
#endif