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