lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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
59

/* -*- 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.
------------------------------------------------------------------------- */

#ifdef ANGLE_CLASS

AngleStyle(class2,AngleClass2)

#else

#ifndef LMP_ANGLE_CLASS2_H
#define LMP_ANGLE_CLASS2_H

#include "angle.h"

namespace LAMMPS_NS {

class AngleClass2 : public Angle {
 public:
  AngleClass2(class LAMMPS *);
  virtual ~AngleClass2();
  virtual void compute(int, int);
  virtual void coeff(int, char **);
  double equilibrium_angle(int);
  virtual void write_restart(FILE *);
  void read_restart(FILE *);
  void write_data(FILE *);
  double single(int, int, int, int);

 protected:
  double *theta0,*k2,*k3,*k4;
  double *bb_k,*bb_r1,*bb_r2;
  double *ba_k1,*ba_k2,*ba_r1,*ba_r2;
  int *setflag_a,*setflag_bb,*setflag_ba;

  void allocate();
};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Incorrect args for angle coefficients

Self-explanatory.  Check the input script or data file.

*/