Delete fix_rhok.h

/*

  fix_rhok.h

  A fix to do umbrella sampling on rho(k).

  The usage is as follows:

  fix [name] [groupID] rhoKUmbrella [kx] [ky] [kz] [kappa = spring constant] [rhoK0]

  where k_i = (2 pi / L_i) * n_i

  Written by Ulf Pedersen and Patrick Varilly, 4 Feb 2010

  Tweaked for LAMMPS 15 Jan 2010 version by Ulf Pedersen, 19 Aug 2010

*/

#ifdef FIX_CLASS

FixStyle(rhok,FixRhok)

#else

#ifndef __FIX_RHOK__

#define __FIX_RHOK__

#include "fix.h"

namespace LAMMPS_NS {

class FixRhok : public Fix

{

public:

  // Constructor: all the parameters to this fix specified in

  // the LAMMPS input get passed in

  FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );

  virtual ~FixRhok();

  // Methods that this fix implements

  // --------------------------------

  // Tells LAMMPS where this fix should act

  int setmask();

  // Initializes the fix at the beginning of a run

  void init();

  // Initial application of the fix to a system (when doing MD / minimization)

  void setup( int inVFlag );

  void min_setup( int inVFlag );

  // Modify the forces calculated in the main force loop, either when

  // doing usual MD, RESPA MD or minimization

  void post_force( int inVFlag );

  void post_force_respa( int inVFlag, int inILevel, int inILoop );

  void min_post_force( int inVFlag );

  // Compute the change in the potential energy induced by this fix

  double compute_scalar();

	// Compute the ith component of the vector associated with this fix

  double compute_vector( int inI );

private:

  // RESPA boilerplate

  int mNLevelsRESPA;

  // Defining parameters for this umbrella

	double mK[3], mKappa, mRhoK0;

	// Number of particles affected by the fix

	int mNThis;

	double mSqrtNThis;

	// Real and imaginary parts of rho_k := sum_i exp( - i k . r_i )

	double mRhoKLocal[2], mRhoKGlobal[2];

};

}  // namespace LAMMPS_NS

#endif // __FIX_RHOK__

#endif // FIX_CLASS