Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/src/USER-MISC/fix_rhok.h
35f2cfa0bfaflammm-devel

Last Change
Raw File

fix_rhok.h
View Options

/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(rhok,FixRhok)
#else
#ifndef LMP_FIX_RHOK_H
#define LMP_FIX_RHOK_H
#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
c4science · Help