82 lines
2.4 KiB
C++
82 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 COMPUTE_CLASS
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// clang-format off
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ComputeStyle(rheo/property/atom,ComputeRHEOPropertyAtom);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_RHEO_PROPERTY_ATOM_H
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#define LMP_COMPUTE_RHEO_PROPERTY_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeRHEOPropertyAtom : public Compute {
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public:
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ComputeRHEOPropertyAtom(class LAMMPS *, int, char **);
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~ComputeRHEOPropertyAtom() override;
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void init() override;
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void setup() override;
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void compute_peratom() override;
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double memory_usage() override;
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private:
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int nvalues, nmax;
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int pressure_flag, thermal_flag, interface_flag;
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int surface_flag, shift_flag, shell_flag, coordination_flag;
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int *avec_index;
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int *col_index, *col_t_index;
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double *buf;
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typedef void (ComputeRHEOPropertyAtom::*FnPtrPack)(int);
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FnPtrPack *pack_choice; // ptrs to pack functions
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void pack_phase(int);
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void pack_status(int);
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void pack_chi(int);
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void pack_surface(int);
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void pack_surface_r(int);
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void pack_surface_divr(int);
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void pack_surface_n(int);
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void pack_coordination(int);
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void pack_cv(int);
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void pack_shift_v(int);
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void pack_gradv(int);
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void pack_pressure(int);
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void pack_viscous_stress(int);
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void pack_total_stress(int);
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void pack_nbond_shell(int);
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void pack_atom_style(int);
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int add_vector_component(char *, int, FnPtrPack);
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int add_tensor_component(char *, int, FnPtrPack);
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class FixRHEO *fix_rheo;
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class FixRHEOPressure *fix_pressure;
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class FixRHEOThermal *fix_thermal;
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class FixRHEOOxidation *fix_oxidation;
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class ComputeRHEOInterface *compute_interface;
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class ComputeRHEOKernel *compute_kernel;
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class ComputeRHEOSurface *compute_surface;
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class ComputeRHEOVShift *compute_vshift;
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class ComputeRHEOGrad *compute_grad;
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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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