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(pressure/cylinder,ComputePressureCyl); 17 // clang-format on 18 #else 19 20 #ifndef LMP_COMPUTE_PRESSURE_CYLINDER 21 #define LMP_COMPUTE_PRESSURE_CYLINDER 22 23 #include "compute.h" 24 25 namespace LAMMPS_NS { 26 27 class ComputePressureCyl : public Compute { 28 public: 29 ComputePressureCyl(class LAMMPS *, int, char **); 30 ~ComputePressureCyl(); 31 void init(); 32 void init_list(int, class NeighList *); 33 void compute_array(); 34 double memory_usage(); 35 36 private: 37 int nbins, nphi, nzbins; 38 double *Pr_temp, *Pr_all, *Pz_temp, *Pz_all, *Pphi_temp, *Pphi_all; 39 double *R, *Rinv, *R2, *PrAinv, *PzAinv, PphiAinv; 40 double Rmax, bin_width, nktv2p; 41 double *R2kin, *density_temp, *invVbin, *density_all; 42 double *tangent, *ephi_x, *ephi_y; 43 double *binz; 44 45 double zlo, zhi; 46 47 class NeighList *list; 48 }; 49 50 } // namespace LAMMPS_NS 51 52 #endif 53 #endif 54 55 /* ERROR/WARNING messages: 56 57 E: Illegal ... command 58 59 Self-explanatory. Check the input script syntax and compare to the 60 documentation for the command. You can use -echo screen as a 61 command-line option when running LAMMPS to see the offending line. 62 63 E: No pair style is defined for compute pressure/cylinder 64 65 Self-explanatory. 66 67 E: Pair style does not support compute pressure/cylinder 68 69 The pair style does not have a single() function, so it can 70 not be invoked by compute pressure/cylinder. 71 72 */ 73