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