96 lines
3.3 KiB
C++
96 lines
3.3 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifndef LMP_IMPROPER_H
|
|
#define LMP_IMPROPER_H
|
|
|
|
#include "pointers.h" // IWYU pragma: export
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class Improper : protected Pointers {
|
|
friend class ThrOMP;
|
|
friend class FixOMP;
|
|
|
|
public:
|
|
int allocated;
|
|
int *setflag;
|
|
int writedata; // 1 if writes coeffs to data file
|
|
int born_matrix_enable;
|
|
double energy; // accumulated energies
|
|
double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz
|
|
double *eatom, **vatom; // accumulated per-atom energy/virial
|
|
double **cvatom; // accumulated per-atom centroid virial
|
|
|
|
int centroidstressflag; // centroid stress compared to two-body stress
|
|
// CENTROID_SAME = same as two-body stress
|
|
// CENTROID_AVAIL = different and implemented
|
|
// CENTROID_NOTAVAIL = different, not yet implemented
|
|
|
|
int symmatoms[4]; // symmetry atom(s) of improper style
|
|
// value of 0: interchangable atoms
|
|
// value of 1: central atom
|
|
// values >1: additional atoms of symmetry
|
|
|
|
// KOKKOS host/device flag and data masks
|
|
|
|
ExecutionSpace execution_space;
|
|
unsigned int datamask_read, datamask_modify;
|
|
int copymode, kokkosable;
|
|
|
|
Improper(class LAMMPS *);
|
|
~Improper() override;
|
|
virtual void init();
|
|
virtual void init_style() {}
|
|
virtual void compute(int, int) = 0;
|
|
virtual void settings(int, char **);
|
|
virtual void coeff(int, char **) = 0;
|
|
virtual void write_restart(FILE *) = 0;
|
|
virtual void read_restart(FILE *) = 0;
|
|
virtual void write_restart_settings(FILE *) {};
|
|
virtual void read_restart_settings(FILE *) {};
|
|
virtual void write_data(FILE *) {}
|
|
virtual double memory_usage();
|
|
virtual void born_matrix(int /*dtype*/, int /*at1*/, int /*at2*/, int /*at3*/, int /*at4*/,
|
|
double &du, double &du2)
|
|
{
|
|
du = 0.0;
|
|
du2 = 0.0;
|
|
}
|
|
|
|
protected:
|
|
int suffix_flag; // suffix compatibility flag
|
|
|
|
int evflag;
|
|
int eflag_either, eflag_global, eflag_atom;
|
|
int vflag_either, vflag_global, vflag_atom, cvflag_atom;
|
|
int maxeatom, maxvatom, maxcvatom;
|
|
|
|
void ev_init(int eflag, int vflag, int alloc = 1)
|
|
{
|
|
if (eflag || vflag)
|
|
ev_setup(eflag, vflag, alloc);
|
|
else
|
|
evflag = eflag_either = eflag_global = eflag_atom = vflag_either = vflag_global = vflag_atom =
|
|
cvflag_atom = 0;
|
|
}
|
|
void ev_setup(int, int, int alloc = 1);
|
|
void ev_tally(int, int, int, int, int, int, double, double *, double *, double *, double, double,
|
|
double, double, double, double, double, double, double);
|
|
void problem(const char *, int, int, int, int, int);
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|