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compute_property_local.h
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Wed, Jun 5, 03:04
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rLAMMPS lammps
compute_property_local.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
/
local
,
ComputePropertyLocal
)
#else
#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
#define LMP_COMPUTE_PROPERTY_LOCAL_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputePropertyLocal
:
public
Compute
{
public:
ComputePropertyLocal
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputePropertyLocal
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
compute_local
();
double
memory_usage
();
private:
int
nvalues
,
kindflag
,
cutstyle
;
int
nmax
;
double
*
buf
;
class
NeighList
*
list
;
int
ncount
;
int
**
indices
;
int
count_pairs
(
int
,
int
);
int
count_bonds
(
int
);
int
count_angles
(
int
);
int
count_dihedrals
(
int
);
int
count_impropers
(
int
);
void
reallocate
(
int
);
typedef
void
(
ComputePropertyLocal
::*
FnPtrPack
)(
int
);
FnPtrPack
*
pack_choice
;
// ptrs to pack functions
void
pack_patom1
(
int
);
void
pack_patom2
(
int
);
void
pack_ptype1
(
int
);
void
pack_ptype2
(
int
);
void
pack_batom1
(
int
);
void
pack_batom2
(
int
);
void
pack_btype
(
int
);
void
pack_aatom1
(
int
);
void
pack_aatom2
(
int
);
void
pack_aatom3
(
int
);
void
pack_atype
(
int
);
void
pack_datom1
(
int
);
void
pack_datom2
(
int
);
void
pack_datom3
(
int
);
void
pack_datom4
(
int
);
void
pack_dtype
(
int
);
void
pack_iatom1
(
int
);
void
pack_iatom2
(
int
);
void
pack_iatom3
(
int
);
void
pack_iatom4
(
int
);
void
pack_itype
(
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/local cannot use these inputs together
Only inputs that generate the same number of datums can be used
togther. E.g. bond and angle quantities cannot be mixed.
E: Invalid keyword in compute property/local command
Self-explanatory.
E: Compute property/local does not (yet) work with atom_style template
Self-explanatory.
E: Compute property/local for property that isn't allocated
Self-explanatory.
E: No pair style is defined for compute property/local
Self-explanatory.
E: Pair style does not support compute property/local
The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
*/
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