1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
/* -*- 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 LMP_INTEGRATE_H
#define LMP_INTEGRATE_H
#include "pointers.h"
namespace LAMMPS_NS {
class Integrate : protected Pointers {
public:
Integrate(class LAMMPS *, int, char **);
virtual ~Integrate();
virtual void init();
virtual void setup(int flag) = 0;
virtual void setup_minimal(int) = 0;
virtual void run(int) = 0;
virtual void cleanup() {}
virtual void reset_dt() {}
virtual bigint memory_usage() {return 0;}
protected:
int eflag,vflag; // flags for energy/virial computation
int virial_style; // compute virial explicitly or implicitly
int external_force_clear; // clear forces locally or externally
int nelist_global,nelist_atom; // # of PE,virial computes to check
int nvlist_global,nvlist_atom;
class Compute **elist_global; // lists of PE,virial Computes
class Compute **elist_atom;
class Compute **vlist_global;
class Compute **vlist_atom;
int pair_compute_flag; // 0 if pair->compute is skipped
int kspace_compute_flag; // 0 if kspace->compute is skipped
void ev_setup();
void ev_set(bigint);
};
}
#endif
/* ERROR/WARNING messages:
*/