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Wed, Oct 2, 07:36
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rLAMMPS lammps
dihedral.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_DIHEDRAL_H
#define LMP_DIHEDRAL_H
#include "stdio.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Dihedral
:
protected
Pointers
{
friend
class
ThrOMP
;
friend
class
FixOMP
;
public:
int
allocated
;
int
*
setflag
;
double
energy
;
// accumulated energy
double
virial
[
6
];
// accumlated virial
double
*
eatom
,
**
vatom
;
// accumulated per-atom energy/virial
unsigned
int
datamask
;
unsigned
int
datamask_ext
;
Dihedral
(
class
LAMMPS
*
);
virtual
~
Dihedral
();
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
double
memory_usage
();
virtual
unsigned
int
data_mask
()
{
return
datamask
;}
virtual
unsigned
int
data_mask_ext
()
{
return
datamask_ext
;}
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
);
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: Dihedral coeffs are not set
No dihedral coefficients have been assigned in the data file or via
the dihedral_coeff command.
E: All dihedral coeffs are not set
All dihedral coefficients must be set in the data file or by the
dihedral_coeff command before running a simulation.
*/
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