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lammps/src/compute_property_atom.h
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compute_property_atom.h
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/* ----------------------------------------------------------------------
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;
int *index;
double *vector;
double **array;
double *buf;
class AtomVecEllipsoid *avec_ellipsoid;
class AtomVecLine *avec_line;
class AtomVecTri *avec_tri;
class AtomVecBody *avec_body;
typedef void (ComputePropertyAtom::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_id(int);
void pack_molecule(int);
void pack_proc(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_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);
void pack_nbonds(int);
void pack_iname(int);
void pack_dname(int);
void pack_property_atom(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: Compute property/atom floating point vector does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Compute property/atom integer vector does not exist
The command is accessing a vector added by the fix property/atom
command, that does not exist.
E: Invalid keyword in compute property/atom command
Self-explanatory.
*/
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