88 lines
2.4 KiB
C++
88 lines
2.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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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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// clang-format off
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FixStyle(langevin,FixLangevin);
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// clang-format on
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#else
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#ifndef LMP_FIX_LANGEVIN_H
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#define LMP_FIX_LANGEVIN_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixLangevin : public Fix {
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public:
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FixLangevin(class LAMMPS *, int, char **);
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~FixLangevin() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void initial_integrate(int) override;
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void post_force(int) override;
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void post_force_respa(int, int, int) override;
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void end_of_step() override;
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void reset_target(double) override;
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void reset_dt() override;
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int modify_param(int, char **) override;
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double compute_scalar() override;
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double memory_usage() override;
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void *extract(const char *, int &) override;
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void grow_arrays(int) override;
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void copy_arrays(int, int, int) override;
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int pack_exchange(int, double *) override;
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int unpack_exchange(int, double *) override;
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protected:
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int gjfflag, nvalues, osflag, oflag, tallyflag, zeroflag, tbiasflag;
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int flangevin_allocated;
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double ascale;
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double t_start, t_stop, t_period, t_target;
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double *gfactor1, *gfactor2, *ratio;
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double energy, energy_onestep;
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double tsqrt;
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int tstyle, tvar;
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double gjfa, gjfsib; //gjf a and gjf sqrt inverse b
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char *tstr;
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class AtomVecEllipsoid *avec;
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int maxatom1, maxatom2;
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double **flangevin;
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double *tforce;
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double **franprev;
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double **lv; //half step velocity
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char *id_temp;
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class Compute *temperature;
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int nlevels_respa;
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class RanMars *random;
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int seed;
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template <int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
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void post_force_templated();
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void omega_thermostat();
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void angmom_thermostat();
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void compute_target();
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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