Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82387372
pair_awpmd_cut.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Sep 11, 03:02
Size
2 KB
Mime Type
text/x-c
Expires
Fri, Sep 13, 03:02 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
20204595
Attached To
rLAMMPS lammps
pair_awpmd_cut.h
View Options
/* -*- 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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Ilya Valuev (JIHT RAS)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
awpmd
/
cut
,
PairAWPMDCut
)
#else
#ifndef LMP_PAIR_AWPMD_CUT_H
#define LMP_PAIR_AWPMD_CUT_H
#include "pair.h"
class
AWPMD_split
;
namespace
LAMMPS_NS
{
class
PairAWPMDCut
:
public
Pair
{
friend
class
FixNVEAwpmd
;
public:
PairAWPMDCut
(
class
LAMMPS
*
);
virtual
~
PairAWPMDCut
();
virtual
void
compute
(
int
,
int
);
virtual
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
init_style
();
void
min_pointers
(
double
**
,
double
**
);
double
init_one
(
int
,
int
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
virtual
void
write_restart_settings
(
FILE
*
);
virtual
void
read_restart_settings
(
FILE
*
);
void
min_xf_pointers
(
int
,
double
**
,
double
**
);
void
min_xf_get
(
int
);
void
min_x_set
(
int
);
double
memory_usage
();
private:
int
flexible_pressure_flag
;
double
cut_global
;
double
**
cut
;
int
nmax
;
// number of additional variables for minimizer
double
*
min_var
,
*
min_varforce
;
// additional variables for minimizer
void
allocate
();
void
virial_eradius_compute
();
AWPMD_split
*
wpmd
;
// solver object
double
ermscale
;
// scale of width mass for motion
double
width_pbc
;
// setting for width pbc
double
half_box_length
;
// calculated by coeff function
};
}
#endif
#endif
Event Timeline
Log In to Comment