diff --git a/src/fix_rhok.h b/src/fix_rhok.h deleted file mode 100644 index 3e0625430f..0000000000 --- a/src/fix_rhok.h +++ /dev/null @@ -1,81 +0,0 @@ -/* - 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 -