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compute_property_molecule.h
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Sat, Aug 17, 14:13
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rLAMMPS lammps
compute_property_molecule.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
/
molecule
,
ComputePropertyMolecule
)
#else
#ifndef LMP_COMPUTE_PROPERTY_MOLECULE_H
#define LMP_COMPUTE_PROPERTY_MOLECULE_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputePropertyMolecule
:
public
Compute
{
public:
ComputePropertyMolecule
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputePropertyMolecule
();
void
init
();
void
compute_vector
();
void
compute_array
();
double
memory_usage
();
private:
int
nvalues
,
nmolecules
;
int
idlo
,
idhi
;
double
*
buf
;
typedef
void
(
ComputePropertyMolecule
::*
FnPtrPack
)(
int
);
FnPtrPack
*
pack_choice
;
// ptrs to pack functions
void
pack_mol
(
int
);
void
pack_count
(
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/molecule requires molecular atom style
Self-explanatory.
E: Invalid keyword in compute property/molecule command
Self-explanatory.
E: Molecule count changed in compute property/molecule
Number of molecules must remain constant over time.
*/
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