111 lines
3.7 KiB
C++
111 lines
3.7 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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#ifndef LMP_BOND_H
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#define LMP_BOND_H
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#include "pointers.h" // IWYU pragma: export
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namespace LAMMPS_NS {
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class Bond : protected Pointers {
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friend class ThrOMP;
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friend class FixOMP;
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public:
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static int instance_total; // # of Bond classes ever instantiated
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int allocated;
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int *setflag;
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int partial_flag; // 1 if bond type can be set to 0 and deleted
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int writedata; // 1 if writes coeffs to data file
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double energy; // accumulated energies
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double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz
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double *eatom, **vatom; // accumulated per-atom energy/virial
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int born_matrix_enable;
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int comm_forward; // size of forward communication (0 if none)
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int comm_reverse; // size of reverse communication (0 if none)
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int comm_reverse_off; // size of reverse comm even if newton off
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int reinitflag; // 0 if not compatible with fix adapt
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// extract() method may still need to be added
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int single_extra; // number of extra single values calculated
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double *svector; // vector of extra single quantities
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// KOKKOS host/device flag and data masks
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ExecutionSpace execution_space;
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unsigned int datamask_read, datamask_modify;
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int copymode, kokkosable;
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Bond(class LAMMPS *);
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~Bond() override;
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virtual void init();
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virtual void init_style() {}
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virtual void compute(int, int) = 0;
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virtual void settings(int, char **);
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virtual void coeff(int, char **) = 0;
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virtual double equilibrium_distance(int) = 0;
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virtual void write_restart(FILE *) = 0;
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virtual void read_restart(FILE *) = 0;
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virtual void write_restart_settings(FILE *) {};
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virtual void read_restart_settings(FILE *) {};
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virtual void write_data(FILE *) {}
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virtual double single(int, double, int, int, double &) = 0;
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virtual double memory_usage();
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virtual void *extract(const char *, int &) { return nullptr; }
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virtual void reinit();
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virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
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virtual void unpack_forward_comm(int, int, double *) {}
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virtual int pack_reverse_comm(int, int, double *) { return 0; }
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virtual void unpack_reverse_comm(int, int *, double *) {}
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virtual void born_matrix(int /*btype*/, double /*rsq*/, int /*at1*/, int /*at2*/, double &du,
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double &du2)
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{
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du = 0.0;
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du2 = 0.0;
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}
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void write_file(int, char **);
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protected:
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int instance_me; // which Bond class instantiation I am
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int suffix_flag; // suffix compatibility flag
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int evflag;
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int eflag_either, eflag_global, eflag_atom;
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int vflag_either, vflag_global, vflag_atom;
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int maxeatom, maxvatom;
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void ev_init(int eflag, int vflag, int alloc = 1)
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{
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if (eflag || vflag)
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ev_setup(eflag, vflag, alloc);
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else
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evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom =
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0;
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}
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void ev_setup(int, int, int alloc = 1);
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void ev_tally(int, int, int, int, double, double, double, double, double);
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void ev_tally_xyz(int, int, int, int, double, double, double, double, double, double, double);
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};
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} // namespace LAMMPS_NS
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#endif
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