74 lines
2.0 KiB
C++
74 lines
2.0 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(rheo/thermal,FixRHEOThermal)
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// clang-format on
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#else
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#ifndef LMP_FIX_RHEO_THERMAL_H
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#define LMP_FIX_RHEO_THERMAL_H
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#include "fix.h"
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#include <vector>
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namespace LAMMPS_NS {
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class FixRHEOThermal : public Fix {
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public:
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FixRHEOThermal(class LAMMPS *, int, char **);
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~FixRHEOThermal() override;
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int setmask() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void setup_pre_force(int) override;
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void initial_integrate(int) override;
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void post_integrate() override;
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void post_neighbor() override;
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void pre_force(int) override;
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void final_integrate() override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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void reset_dt() override;
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double calc_cv(int, int);
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double calc_Tc(int, int);
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double calc_L(int, int);
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private:
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double *cv, *Tc, *kappa, *L;
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double dtf, dtv;
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double cut_kernel, cut_bond, cutsq_bond;
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int *cv_style, *Tc_style, *kappa_style, *L_style;
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int btype;
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class NeighList *list;
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int n_histories;
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std::vector<Fix *> histories;
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class FixRHEO *fix_rheo;
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class ComputeRHEOGrad *compute_grad;
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class ComputeRHEOVShift *compute_vshift;
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class FixUpdateSpecialBonds *fix_update_special_bonds;
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void grow_array(int);
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void break_bonds();
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void create_bonds();
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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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