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improper.h
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Created
Tue, Sep 3, 22:20
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Thu, Sep 5, 22:20 (1 d, 23 h)
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rLAMMPS lammps
improper.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.
------------------------------------------------------------------------- */
#ifndef LMP_IMPROPER_H
#define LMP_IMPROPER_H
#include <stdio.h>
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Improper
:
protected
Pointers
{
friend
class
ThrOMP
;
friend
class
FixOMP
;
public:
int
allocated
;
int
*
setflag
;
int
writedata
;
// 1 if writes coeffs to data file
double
energy
;
// accumulated energies
double
virial
[
6
];
// accumulated virial
double
*
eatom
,
**
vatom
;
// accumulated per-atom energy/virial
// KOKKOS host/device flag and data masks
ExecutionSpace
execution_space
;
unsigned
int
datamask_read
,
datamask_modify
;
int
copymode
;
Improper
(
class
LAMMPS
*
);
virtual
~
Improper
();
virtual
void
init
();
virtual
void
init_style
()
{}
virtual
void
compute
(
int
,
int
)
=
0
;
virtual
void
settings
(
int
,
char
**
)
{}
virtual
void
coeff
(
int
,
char
**
)
=
0
;
virtual
void
write_restart
(
FILE
*
)
=
0
;
virtual
void
read_restart
(
FILE
*
)
=
0
;
virtual
void
write_data
(
FILE
*
)
{}
virtual
double
memory_usage
();
protected:
int
suffix_flag
;
// suffix compatibility flag
int
evflag
;
int
eflag_either
,
eflag_global
,
eflag_atom
;
int
vflag_either
,
vflag_global
,
vflag_atom
;
int
maxeatom
,
maxvatom
;
void
ev_setup
(
int
,
int
,
int
alloc
=
1
);
void
ev_tally
(
int
,
int
,
int
,
int
,
int
,
int
,
double
,
double
*
,
double
*
,
double
*
,
double
,
double
,
double
,
double
,
double
,
double
,
double
,
double
,
double
);
};
}
#endif
/* ERROR/WARNING messages:
E: Improper coeffs are not set
No improper coefficients have been assigned in the data file or via
the improper_coeff command.
E: All improper coeffs are not set
All improper coefficients must be set in the data file or by the
improper_coeff command before running a simulation.
*/
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