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fix_tmd.h
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Created
Mon, Jun 3, 17:43
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text/x-c
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Wed, Jun 5, 17:43 (2 d)
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rLAMMPS lammps
fix_tmd.h
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/* ----------------------------------------------------------------------
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(tmd,FixTMD)
#else
#ifndef LMP_FIX_TMD_H
#define LMP_FIX_TMD_H
#include "stdio.h"
#include "fix.h"
namespace LAMMPS_NS {
class FixTMD : public Fix {
public:
FixTMD(class LAMMPS *, int, char **);
~FixTMD();
int setmask();
void init();
void initial_integrate(int);
void initial_integrate_respa(int, int, int);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void reset_dt();
private:
int me;
int nfileevery,previous_stat,compressed;
FILE *fp;
double rho_start,rho_stop,rho_old,masstotal;
double dtv,dtf;
double *step_respa;
double work_lambda,work_analytical;
double **xf,**xold;
void readfile(char *);
void open(char *);
};
}
#endif
#endif
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