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/partial,ComputeTempPartial); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_TEMP_PARTIAL_H 21 #define LMP_COMPUTE_TEMP_PARTIAL_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputeTempPartial : public Compute { 28 public: 29 ComputeTempPartial(class LAMMPS *, int, char **); 30 virtual ~ComputeTempPartial(); init()31 void init() {} 32 void setup(); 33 double compute_scalar(); 34 void compute_vector(); 35 36 int dof_remove(int); 37 void remove_bias(int, double *); 38 void remove_bias_thr(int, double *, double *); 39 void remove_bias_all(); 40 void reapply_bias_all(); 41 void restore_bias(int, double *); 42 void restore_bias_thr(int, double *, double *); 43 void restore_bias_all(); 44 double memory_usage(); 45 46 protected: 47 int xflag, yflag, zflag; 48 double tfactor; 49 50 void dof_compute(); 51 }; 52 53 } // namespace LAMMPS_NS 54 55 #endif 56 #endif 57 58 /* ERROR/WARNING messages: 59 60 E: Illegal ... command 61 62 Self-explanatory. Check the input script syntax and compare to the 63 documentation for the command. You can use -echo screen as a 64 command-line option when running LAMMPS to see the offending line. 65 66 E: Compute temp/partial cannot use vz for 2d systemx 67 68 Self-explanatory. 69 70 E: Temperature compute degrees of freedom < 0 71 72 This should not happen if you are calculating the temperature 73 on a valid set of atoms. 74 75 */ 76