73 lines
2.5 KiB
C++
73 lines
2.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
certain rights in this software. This software is distributed under
|
|
the GNU General Public License.
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef FIX_CLASS
|
|
// clang-format off
|
|
FixStyle(property/atom,FixPropertyAtom);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_PROPERTY_ATOM_H
|
|
#define LMP_FIX_PROPERTY_ATOM_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixPropertyAtom : public Fix {
|
|
public:
|
|
FixPropertyAtom(class LAMMPS *, int, char **);
|
|
void post_constructor() override;
|
|
~FixPropertyAtom() override;
|
|
int setmask() override;
|
|
void init() override;
|
|
|
|
enum { MOLECULE, CHARGE, RMASS, TEMPERATURE, HEATFLOW, IVEC, DVEC, IARRAY, DARRAY };
|
|
|
|
void read_data_section(char *, int, char *, tagint) override;
|
|
bigint read_data_skip_lines(char *) override;
|
|
void write_data_section_size(int, int &, int &) override;
|
|
void write_data_section_pack(int, double **) override;
|
|
void write_data_section_keyword(int, FILE *) override;
|
|
void write_data_section(int, FILE *, int, double **, int) override;
|
|
|
|
void grow_arrays(int) override;
|
|
void copy_arrays(int, int, int) override;
|
|
int pack_border(int, int *, double *) override;
|
|
int unpack_border(int, int, double *) override;
|
|
int pack_exchange(int, double *) override;
|
|
int unpack_exchange(int, double *) override;
|
|
int pack_restart(int, double *) override;
|
|
void unpack_restart(int, int) override;
|
|
int size_restart(int) override;
|
|
int maxsize_restart() override;
|
|
double memory_usage() override;
|
|
|
|
protected:
|
|
int nvalue, border;
|
|
int molecule_flag, q_flag, rmass_flag; // flags for specific fields
|
|
int temperature_flag, heatflow_flag;
|
|
int *styles; // style of each value, see enum
|
|
int *index; // indices into atom custom data structs
|
|
int *cols; // columns per value, for arrays
|
|
char *astyle; // atom style at instantiation
|
|
|
|
int values_peratom; // # of values per atom, including multiple for arrays
|
|
int nmax_old; // length of peratom arrays the last time they grew
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|
|
#endif
|