/usr/include/liggghts/compute_property_atom.h is in libliggghts-dev 2.3.8-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 | /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
ComputeStyle(property/atom,ComputePropertyAtom)
#else
#ifndef LMP_COMPUTE_PROPERTY_ATOM_H
#define LMP_COMPUTE_PROPERTY_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePropertyAtom : public Compute {
public:
ComputePropertyAtom(class LAMMPS *, int, char **);
~ComputePropertyAtom();
void init() {}
void compute_peratom();
double memory_usage();
private:
int nvalues;
int nmax;
double *vector;
double **array;
double *buf;
class AtomVecEllipsoid *avec_ellipsoid;
class AtomVecLine *avec_line;
class AtomVecTri *avec_tri;
typedef void (ComputePropertyAtom::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_id(int);
void pack_molecule(int);
void pack_type(int);
void pack_mass(int);
void pack_x(int);
void pack_y(int);
void pack_z(int);
void pack_xs(int);
void pack_ys(int);
void pack_zs(int);
void pack_xs_triclinic(int);
void pack_ys_triclinic(int);
void pack_zs_triclinic(int);
void pack_xu(int);
void pack_yu(int);
void pack_zu(int);
void pack_xu_triclinic(int);
void pack_yu_triclinic(int);
void pack_zu_triclinic(int);
void pack_ix(int);
void pack_iy(int);
void pack_iz(int);
void pack_vx(int);
void pack_vy(int);
void pack_vz(int);
void pack_fx(int);
void pack_fy(int);
void pack_fz(int);
void pack_q(int);
void pack_mux(int);
void pack_muy(int);
void pack_muz(int);
void pack_mu(int);
void pack_radius(int);
void pack_diameter(int);
void pack_omegax(int);
void pack_omegay(int);
void pack_omegaz(int);
void pack_angmomx(int);
void pack_angmomy(int);
void pack_angmomz(int);
void pack_shapex(int);
void pack_shapey(int);
void pack_shapez(int);
void pack_quatw(int);
void pack_quati(int);
void pack_quatj(int);
void pack_quatk(int);
void pack_tqx(int);
void pack_tqy(int);
void pack_tqz(int);
void pack_spin(int);
void pack_eradius(int);
void pack_ervel(int);
void pack_erforce(int);
void pack_end1x(int);
void pack_end1y(int);
void pack_end1z(int);
void pack_end2x(int);
void pack_end2y(int);
void pack_end2z(int);
void pack_corner1x(int);
void pack_corner1y(int);
void pack_corner1z(int);
void pack_corner2x(int);
void pack_corner2y(int);
void pack_corner2z(int);
void pack_corner3x(int);
void pack_corner3y(int);
void pack_corner3z(int);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute property/atom for atom property that isn't allocated
Self-explanatory.
E: Invalid keyword in compute property/atom command
Self-explanatory.
*/
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