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 COMPUTE_CLASS
47 
48 ComputeStyle(property/atom,ComputePropertyAtom)
49 
50 #else
51 
52 #ifndef LMP_COMPUTE_PROPERTY_ATOM_H
53 #define LMP_COMPUTE_PROPERTY_ATOM_H
54 
55 #include "compute.h"
56 
57 namespace LAMMPS_NS {
58 
59 class ComputePropertyAtom : public Compute {
60  public:
61   ComputePropertyAtom(class LAMMPS *, int &iarg, int, char **);
62   ~ComputePropertyAtom();
63   void init();
64   void compute_peratom();
65   double memory_usage();
66 
67  private:
68   int nvalues;
69   int nmax;
70   int *index;
71   double *vector;
72   double **array;
73   double *buf;
74   class AtomVecEllipsoid *avec_ellipsoid;
75   class AtomVecLine *avec_line;
76   class AtomVecTri *avec_tri;
77   class AtomVecBody *avec_body;
78 
79   typedef void (ComputePropertyAtom::*FnPtrPack)(int);
80   FnPtrPack *pack_choice;              // ptrs to pack functions
81 
82   void pack_id(int);
83   void pack_molecule(int);
84   void pack_type(int);
85   void pack_vol(int);
86   void pack_eq_radius(int n);
87   void pack_mass(int);
88 
89   void pack_x(int);
90   void pack_y(int);
91   void pack_z(int);
92   void pack_xs(int);
93   void pack_ys(int);
94   void pack_zs(int);
95   void pack_xs_triclinic(int);
96   void pack_ys_triclinic(int);
97   void pack_zs_triclinic(int);
98   void pack_xu(int);
99   void pack_yu(int);
100   void pack_zu(int);
101   void pack_xu_triclinic(int);
102   void pack_yu_triclinic(int);
103   void pack_zu_triclinic(int);
104   void pack_ix(int);
105   void pack_iy(int);
106   void pack_iz(int);
107 
108   void pack_vx(int);
109   void pack_vy(int);
110   void pack_vz(int);
111   void pack_fx(int);
112   void pack_fy(int);
113   void pack_fz(int);
114   void pack_q(int);
115   void pack_mux(int);
116   void pack_muy(int);
117   void pack_muz(int);
118   void pack_mu(int);
119   void pack_radius(int);
120   void pack_diameter(int);
121 
122   void pack_omegax(int);
123   void pack_omegay(int);
124   void pack_omegaz(int);
125   void pack_angmomx(int);
126   void pack_angmomy(int);
127   void pack_angmomz(int);
128   void pack_shapex(int);
129   void pack_shapey(int);
130   void pack_shapez(int);
131   void pack_quatw(int);
132   void pack_quati(int);
133   void pack_quatj(int);
134   void pack_quatk(int);
135   void pack_tqx(int);
136   void pack_tqy(int);
137   void pack_tqz(int);
138   void pack_end1x(int);
139   void pack_end1y(int);
140   void pack_end1z(int);
141   void pack_end2x(int);
142   void pack_end2y(int);
143   void pack_end2z(int);
144   void pack_iname(int);
145   void pack_dname(int);
146 };
147 
148 }
149 
150 #endif
151 #endif
152 
153 /* ERROR/WARNING messages:
154 
155 E: Illegal ... command
156 
157 Self-explanatory.  Check the input script syntax and compare to the
158 documentation for the command.  You can use -echo screen as a
159 command-line option when running LAMMPS to see the offending line.
160 
161 E: Compute property/atom for atom property that isn't allocated
162 
163 Self-explanatory.
164 
165 E: Invalid keyword in compute property/atom command
166 
167 Self-explanatory.
168 
169 */
170