Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82540866
improper_hybrid.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
Thu, Sep 12, 00:20
Size
2 KB
Mime Type
text/x-c
Expires
Sat, Sep 14, 00:20 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
20713001
Attached To
rLAMMPS lammps
improper_hybrid.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.
------------------------------------------------------------------------- */
#ifdef IMPROPER_CLASS
ImproperStyle
(
hybrid
,
ImproperHybrid
)
#else
#ifndef LMP_IMPROPER_HYBRID_H
#define LMP_IMPROPER_HYBRID_H
#include <stdio.h>
#include "improper.h"
namespace
LAMMPS_NS
{
class
ImproperHybrid
:
public
Improper
{
public:
int
nstyles
;
// # of different improper styles
Improper
**
styles
;
// class list for each Improper style
char
**
keywords
;
// keyword for each improper style
ImproperHybrid
(
class
LAMMPS
*
);
~
ImproperHybrid
();
void
init_style
();
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
double
memory_usage
();
private:
int
*
map
;
// which style each improper type points to
int
*
nimproperlist
;
// # of impropers in sub-style improperlists
int
*
maximproper
;
// max # of impropers sub-style lists can store
int
***
improperlist
;
// improperlist for each sub-style
void
allocate
();
};
}
#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: Improper style hybrid cannot use same improper style twice
Self-explanatory.
E: Improper style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Improper style hybrid cannot have none as an argument
Self-explanatory.
E: Improper coeff for hybrid has invalid style
Improper style hybrid uses another improper style as one of its
coefficients. The improper style used in the improper_coeff command
or read from a restart file is not recognized.
*/
Event Timeline
Log In to Comment