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lammps/src/USER-DRUDE/fix_langevin_drude.h
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fix_langevin_drude.h
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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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(langevin/drude,FixLangevinDrude)
#else
#ifndef LMP_FIX_LANGEVIN_DRUDE_H
#define LMP_FIX_LANGEVIN_DRUDE_H
#include "fix.h"
#include "fix_drude.h"
namespace LAMMPS_NS {
class FixLangevinDrude : public Fix {
public:
FixLangevinDrude(class LAMMPS *, int, char **);
virtual ~FixLangevinDrude();
int setmask();
void init();
void setup(int vflag);
virtual void post_force(int vflag);
void reset_target(double);
virtual void *extract(const char *, int &);
int pack_reverse_comm(int, int, double*);
void unpack_reverse_comm(int, int*, double*);
int modify_param(int, char **);
protected:
double t_start_core,t_period_core,t_target_core;
double t_start_drude,t_period_drude,t_target_drude;
int tstyle_core, tstyle_drude;
int tvar_core, tvar_drude;
char *tstr_core, *tstr_drude;
double energy;
int tflag;
class RanMars *random_core, *random_drude;
int zero;
bigint ncore;
FixDrude * fix_drude;
class Compute *temperature;
char *id_temp;
};
}
#endif
#endif
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