forked from lijiext/lammps
63 lines
1.4 KiB
C++
63 lines
1.4 KiB
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(tmd,FixTMD)
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#else
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#ifndef LMP_FIX_TMD_H
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#define LMP_FIX_TMD_H
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#include "stdio.h"
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTMD : public Fix {
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public:
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FixTMD(class LAMMPS *, int, char **);
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~FixTMD();
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int setmask();
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void init();
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void initial_integrate(int);
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void initial_integrate_respa(int, int, int);
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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void reset_dt();
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private:
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int me;
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int nfileevery,compressed;
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bigint previous_stat;
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FILE *fp;
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double rho_start,rho_stop,rho_old,masstotal;
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double dtv,dtf;
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double *step_respa;
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double work_lambda,work_analytical;
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double **xf,**xold;
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void readfile(char *);
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void open(char *);
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};
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}
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#endif
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#endif
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