Delete fix_rhok.h

src/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
-