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