251f28049a
- re-indent to 2 blanks - white space cleanup - use force->numeric() and force->inumeric() instead of atof() and atoi() - include system headers before local LAMMPS headers
78 lines
2.2 KiB
C++
78 lines
2.2 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(rhok,FixRhok)
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#else
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#ifndef LMP_FIX_RHOK_H
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#define LMP_FIX_RHOK_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixRhok : public Fix
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{
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public:
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// Constructor: all the parameters to this fix specified in
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// the LAMMPS input get passed in
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FixRhok( LAMMPS* inLMP, int inArgc, char** inArgv );
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virtual ~FixRhok() {};
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// Methods that this fix implements
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// --------------------------------
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// Tells LAMMPS where this fix should act
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int setmask();
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// Initializes the fix at the beginning of a run
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void init();
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// Initial application of the fix to a system (when doing MD / minimization)
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void setup( int inVFlag );
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void min_setup( int inVFlag );
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// Modify the forces calculated in the main force loop, either when
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// doing usual MD, RESPA MD or minimization
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void post_force( int inVFlag );
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void post_force_respa( int inVFlag, int inILevel, int inILoop );
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void min_post_force( int inVFlag );
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// Compute the change in the potential energy induced by this fix
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double compute_scalar();
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// Compute the ith component of the vector associated with this fix
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double compute_vector( int inI );
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private:
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// RESPA boilerplate
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int mNLevelsRESPA;
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// Defining parameters for this umbrella
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double mK[3], mKappa, mRhoK0;
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// Number of particles affected by the fix
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int mNThis;
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double mSqrtNThis;
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// Real and imaginary parts of rho_k := sum_i exp( - i k . r_i )
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double mRhoKLocal[2], mRhoKGlobal[2];
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};
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} // namespace LAMMPS_NS
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#endif // __FIX_RHOK__
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#endif // FIX_CLASS
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