98 lines
3.2 KiB
C++
98 lines
3.2 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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Steve Plimpton, sjplimp@sandia.gov
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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_IMPROPER_H
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#define LMP_IMPROPER_H
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#include "pointers.h" // IWYU pragma: export
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namespace LAMMPS_NS {
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class Improper : 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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int allocated;
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int *setflag;
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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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double **cvatom; // accumulated per-atom centroid virial
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int centroidstressflag; // centroid stress compared to two-body stress
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// CENTROID_SAME = same as two-body stress
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// CENTROID_AVAIL = different and implemented
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// CENTROID_NOTAVAIL = different, not yet implemented
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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;
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Improper(class LAMMPS *);
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virtual ~Improper();
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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 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 memory_usage();
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protected:
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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, cvflag_atom;
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int maxeatom, maxvatom, maxcvatom;
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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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cvflag_atom = 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, int, int, double, double *, double *, double *, double, double,
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double, double, double, double, double, double, double);
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void problem(const char *, int, int, int, int, int);
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};
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} // namespace LAMMPS_NS
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#endif
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/* ERROR/WARNING messages:
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E: Improper coeffs are not set
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No improper coefficients have been assigned in the data file or via
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the improper_coeff command.
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E: All improper coeffs are not set
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All improper coefficients must be set in the data file or by the
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improper_coeff command before running a simulation.
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*/
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