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compute_property_atom.h
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Mon, Nov 11, 06:18
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rLAMMPS lammps
compute_property_atom.h
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/* -*- c++ -*- ----------------------------------------------------------
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 integer 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 floating point 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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