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/* -*- 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.
Contributing authors: Steven E. Strong and Joel D. Eaves
Joel.Eaves@Colorado.edu
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(flow/gauss,FixFlowGauss)
#else
#ifndef LMP_FIX_FLOWGAUSS_H
#define LMP_FIX_FLOWGAUSS_H
#include "fix.h"
namespace LAMMPS_NS {
class FixFlowGauss : public Fix {
public:
FixFlowGauss(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_scalar();
double compute_vector(int n);
protected:
int dimension;
bool flow[3]; //flag if each direction is conserved
double a_app[3]; //applied acceleration
double mTot; //total mass of constrained group
double f_tot[3]; //total applied force
double pe_tot; //total added energy
double dt; //timestep
bool workflag; //if calculate work done by fix
int ilevel_respa;
};
}
#endif
#endif