78 lines
1.9 KiB
C++
78 lines
1.9 KiB
C++
/* -*- 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(gle,FixGLE)
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#else
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#ifndef LMP_FIX_GLE_H
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#define LMP_FIX_GLE_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixGLE : public Fix {
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public:
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FixGLE(class LAMMPS *, int, char **);
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virtual ~FixGLE();
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int setmask();
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void init();
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void setup(int);
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void gle_integrate();
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void initial_integrate_respa(int vflag, int ilevel, int iloop);
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void final_integrate_respa(int ilevel, int iloop);
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void initial_integrate(int vflag);
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void final_integrate();
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double compute_scalar();
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void reset_target(double);
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virtual void reset_dt();
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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virtual void *extract(const char *, int &);
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void init_gle(); void init_gles();
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protected:
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int ns, ns1sq;
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double *A, *C, *S, *T, *ST, *TT;
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double *gle_tmp1, *gle_tmp2;
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double t_start, t_stop, t_target;
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double dtv, dtf;
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int dogle, fnoneq, gle_every, gle_step;
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class RanMars *random;
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double *sqrt_m;
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double *step_respa;
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double energy;
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int nlevels_respa;
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double **gle_s;
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double **vaux;
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};
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}
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#endif
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#endif
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