1 /* ---------------------------------------------------------------------- 2 This is the 3 4 ██╗ ██╗ ██████╗ ██████╗ ██████╗ ██╗ ██╗████████╗███████╗ 5 ██║ ██║██╔════╝ ██╔════╝ ██╔════╝ ██║ ██║╚══██╔══╝██╔════╝ 6 ██║ ██║██║ ███╗██║ ███╗██║ ███╗███████║ ██║ ███████╗ 7 ██║ ██║██║ ██║██║ ██║██║ ██║██╔══██║ ██║ ╚════██║ 8 ███████╗██║╚██████╔╝╚██████╔╝╚██████╔╝██║ ██║ ██║ ███████║ 9 ╚══════╝╚═╝ ╚═════╝ ╚═════╝ ╚═════╝ ╚═╝ ╚═╝ ╚═╝ ╚══════╝® 10 11 DEM simulation engine, released by 12 DCS Computing Gmbh, Linz, Austria 13 http://www.dcs-computing.com, office@dcs-computing.com 14 15 LIGGGHTS® is part of CFDEM®project: 16 http://www.liggghts.com | http://www.cfdem.com 17 18 Core developer and main author: 19 Christoph Kloss, christoph.kloss@dcs-computing.com 20 21 LIGGGHTS® is open-source, distributed under the terms of the GNU Public 22 License, version 2 or later. It is distributed in the hope that it will 23 be useful, but WITHOUT ANY WARRANTY; without even the implied warranty 24 of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. You should have 25 received a copy of the GNU General Public License along with LIGGGHTS®. 26 If not, see http://www.gnu.org/licenses . See also top-level README 27 and LICENSE files. 28 29 LIGGGHTS® and CFDEM® are registered trade marks of DCS Computing GmbH, 30 the producer of the LIGGGHTS® software and the CFDEM®coupling software 31 See http://www.cfdem.com/terms-trademark-policy for details. 32 33 ------------------------------------------------------------------------- 34 Contributing author and copyright for this file: 35 This file is from LAMMPS 36 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 37 http://lammps.sandia.gov, Sandia National Laboratories 38 Steve Plimpton, sjplimp@sandia.gov 39 40 Copyright (2003) Sandia Corporation. Under the terms of Contract 41 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 42 certain rights in this software. This software is distributed under 43 the GNU General Public License. 44 ------------------------------------------------------------------------- */ 45 46 #ifdef ATOM_CLASS 47 48 AtomStyle(bond,AtomVecBond) 49 50 #else 51 52 #ifndef LMP_ATOM_VEC_BOND_H 53 #define LMP_ATOM_VEC_BOND_H 54 55 #include "atom_vec.h" 56 57 namespace LAMMPS_NS { 58 59 class AtomVecBond : public AtomVec { 60 public: 61 AtomVecBond(class LAMMPS *); 62 void grow(int); 63 void grow_reset(); 64 void copy(int, int, int); 65 int pack_comm(int, int *, double *, int, int *); 66 int pack_comm_vel(int, int *, double *, int, int *); 67 void unpack_comm(int, int, double *); 68 void unpack_comm_vel(int, int, double *); 69 int pack_reverse(int, int, double *); 70 void unpack_reverse(int, int *, double *); 71 int pack_border(int, int *, double *, int, int *); 72 int pack_border_vel(int, int *, double *, int, int *); 73 int pack_border_hybrid(int, int *, double *); 74 void unpack_border(int, int, double *); 75 void unpack_border_vel(int, int, double *); 76 int unpack_border_hybrid(int, int, double *); 77 int pack_exchange(int, double *); 78 int unpack_exchange(double *); 79 int size_restart(); 80 int pack_restart(int, double *); 81 int unpack_restart(double *); 82 void create_atom(int, double *); 83 void data_atom(double *, tagint, char **); 84 int data_atom_hybrid(int, char **); 85 void pack_data(double **); 86 int pack_data_hybrid(int, double *); 87 void write_data(FILE *, int, double **); 88 int write_data_hybrid(FILE *, double *); 89 bigint memory_usage(); 90 91 private: 92 int *tag,*type,*mask; 93 tagint *image; 94 double **x,**v,**f; 95 int *molecule; 96 int **nspecial,**special; 97 int *num_bond; 98 int **bond_type,**bond_atom; 99 }; 100 101 } 102 103 #endif 104 #endif 105 106 /* ERROR/WARNING messages: 107 108 E: Per-processor system is too big 109 110 The number of owned atoms plus ghost atoms on a single 111 processor must fit in 32-bit integer. 112 113 E: Invalid atom ID in Atoms section of data file 114 115 Atom IDs must be positive integers. 116 117 E: Invalid atom type in Atoms section of data file 118 119 Atom types must range from 1 to specified # of types. 120 121 */ 122