72 lines
2.6 KiB
C++
72 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
http://lammps.sandia.gov, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
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 COMPUTE_H
|
|
#define COMPUTE_H
|
|
|
|
#include "pointers.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class Compute : protected Pointers {
|
|
public:
|
|
char *id,*style;
|
|
int igroup,groupbit;
|
|
|
|
double scalar; // computed scalar
|
|
double *vector; // computed vector
|
|
double *scalar_atom; // computed per-atom scalar
|
|
double **vector_atom; // computed per-atom vector
|
|
|
|
int scalar_flag; // 0/1 if compute_scalar() function exists
|
|
int vector_flag; // 0/1 if compute_vector() function exists
|
|
int peratom_flag; // 0/1 if compute_peratom() function exists
|
|
int size_vector; // N = size of vector
|
|
int size_peratom; // 0 = just scalar_atom, N = size of vector_atom
|
|
|
|
int extensive; // 0/1 if scalar,vector are intensive/extensive values
|
|
int tempflag; // 1 if Compute can be used as temperature
|
|
// must have both compute_scalar, compute_vector
|
|
int pressflag; // 1 if Compute can be used as pressure (uses virial)
|
|
// must have both compute_scalar, compute_vector
|
|
char *id_pre; // ID of Compute that needs to be computed before this
|
|
double dof; // degrees-of-freedom for temperature
|
|
|
|
int comm_forward; // size of forward communication (0 if none)
|
|
int comm_reverse; // size of reverse communication (0 if none)
|
|
int neigh_half_once; // 1 if requires half neighbor lists
|
|
int neigh_full_once; // 1 if requires full neighbor lists
|
|
|
|
Compute(class LAMMPS *, int, char **);
|
|
virtual ~Compute();
|
|
void modify_params(int, char **);
|
|
virtual void init() = 0;
|
|
virtual double compute_scalar() {return 0.0;}
|
|
virtual void compute_vector() {}
|
|
virtual void compute_peratom() {}
|
|
|
|
virtual int pack_comm(int, int *, double *, int *) {return 0;}
|
|
virtual void unpack_comm(int, int, double *) {}
|
|
virtual int pack_reverse_comm(int, int, double *) {return 0;}
|
|
virtual void unpack_reverse_comm(int, int *, double *) {}
|
|
|
|
virtual int memory_usage() {return 0;}
|
|
|
|
protected:
|
|
int extra_dof,dynamic;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|