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compute_group_group.h
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Wed, Sep 4, 11:24
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rLAMMPS lammps
compute_group_group.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
(
group
/
group
,
ComputeGroupGroup
)
#else
#ifndef LMP_COMPUTE_GROUP_GROUP_H
#define LMP_COMPUTE_GROUP_GROUP_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeGroupGroup
:
public
Compute
{
public:
ComputeGroupGroup
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeGroupGroup
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
double
compute_scalar
();
void
compute_vector
();
private:
char
*
group2
;
int
jgroup
,
jgroupbit
,
othergroupbit
;
double
**
cutsq
;
double
e_self
,
e_correction
;
int
pairflag
,
kspaceflag
,
boundaryflag
;
class
Pair
*
pair
;
class
NeighList
*
list
;
class
KSpace
*
kspace
;
void
pair_contribution
();
void
kspace_contribution
();
void
kspace_correction
();
};
}
#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 group/group group ID does not exist
Self-explanatory.
E: No pair style defined for compute group/group
Cannot calculate group interactions without a pair style defined.
E: Pair style does not support compute group/group
The pair_style does not have a single() function, so it cannot be
invokded by the compute group/group command.
E: No Kspace style defined for compute group/group
Self-explanatory.
E: Kspace style does not support compute group/group
Self-explanatory.
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
Self-explantory.
*/
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