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(gyration/chunk,ComputeGyrationChunk); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_GYRATION_CHUNK_H 21 #define LMP_COMPUTE_GYRATION_CHUNK_H 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputeGyrationChunk : public Compute { 28 public: 29 ComputeGyrationChunk(class LAMMPS *, int, char **); 30 ~ComputeGyrationChunk(); 31 void init(); 32 void compute_vector(); 33 void compute_array(); 34 35 void lock_enable(); 36 void lock_disable(); 37 int lock_length(); 38 void lock(class Fix *, bigint, bigint); 39 void unlock(class Fix *); 40 41 double memory_usage(); 42 43 private: 44 int nchunk, maxchunk; 45 char *idchunk; 46 class ComputeChunkAtom *cchunk; 47 48 int tensor; 49 50 double *massproc, *masstotal; 51 double **com, **comall; 52 double *rg, *rgall; 53 double **rgt, **rgtall; 54 55 void com_chunk(); 56 void allocate(); 57 }; 58 59 } // namespace LAMMPS_NS 60 61 #endif 62 #endif 63 64 /* ERROR/WARNING messages: 65 66 E: Illegal ... command 67 68 Self-explanatory. Check the input script syntax and compare to the 69 documentation for the command. You can use -echo screen as a 70 command-line option when running LAMMPS to see the offending line. 71 72 E: Chunk/atom compute does not exist for compute gyration/chunk 73 74 Self-explanatory. 75 76 E: Compute gyration/chunk does not use chunk/atom compute 77 78 The style of the specified compute is not chunk/atom. 79 80 */ 81