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 COMPUTE_CLASS
15 // clang-format off
16 ComputeStyle(temp/drude,ComputeTempDrude);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_COMPUTE_TEMP_DRUDE_H
21 #define LMP_COMPUTE_TEMP_DRUDE_H
22 
23 #include "compute.h"
24 
25 namespace LAMMPS_NS {
26 
27 class ComputeTempDrude : public Compute {
28  public:
29   ComputeTempDrude(class LAMMPS *, int, char **);
30   ~ComputeTempDrude();
31   void init();
32   void setup();
33   void compute_vector();
34   double compute_scalar();
35   int modify_param(int, char **);
36 
37  private:
38   int fix_dof;
39   class FixDrude *fix_drude;
40   char *id_temp;
41   class Compute *temperature;
42   bigint dof_core, dof_drude;
43   double kineng_core, kineng_drude;
44   double temp_core, temp_drude;
45 
46   void dof_compute();
47 };
48 
49 }    // namespace LAMMPS_NS
50 
51 #endif
52 #endif
53 
54 /* ERROR/WARNING messages:
55 
56 E: Illegal ... command
57 
58 Self-explanatory.  Check the input script syntax and compare to the
59 documentation for the command.  You can use -echo screen as a
60 command-line option when running LAMMPS to see the offending line.
61 
62 */
63