1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifdef FIX_CLASS
15 // clang-format off
16 FixStyle(drude/transform/direct,FixDrudeTransform<false>);
17 FixStyle(drude/transform/inverse,FixDrudeTransform<true>);
18 // clang-format on
19 #else
20 
21 #ifndef LMP_FIX_DRUDE_TRANSFORM_H
22 #define LMP_FIX_DRUDE_TRANSFORM_H
23 
24 #include "fix.h"
25 
26 namespace LAMMPS_NS {
27 
28 template <bool inverse> class FixDrudeTransform: public Fix {
29  public:
30   FixDrudeTransform(class LAMMPS *, int, char **);
31   ~FixDrudeTransform();
32   int setmask();
33   void init();
34   void setup(int vflag);
35   void reduced_to_real();
36   void real_to_reduced();
37   void initial_integrate(int vflag);
38   void final_integrate();
39   int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc);
40   void unpack_forward_comm(int n, int first, double *buf);
41 
42  protected:
43   double *mcoeff;
44   class FixDrude *fix_drude;
45 };
46 
47 }    // namespace LAMMPS_NS
48 
49 #endif
50 #endif
51