Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F81700557
improper_cvff.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
Sat, Sep 7, 12:22
Size
1 KB
Mime Type
text/x-c
Expires
Mon, Sep 9, 12:22 (2 d)
Engine
blob
Format
Raw Data
Handle
20108443
Attached To
rLAMMPS lammps
improper_cvff.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
(
cvff
,
ImproperCvff
)
#else
#ifndef LMP_IMPROPER_CVFF_H
#define LMP_IMPROPER_CVFF_H
#include "stdio.h"
#include "improper.h"
namespace
LAMMPS_NS
{
class
ImproperCvff
:
public
Improper
{
public:
ImproperCvff
(
class
LAMMPS
*
);
virtual
~
ImproperCvff
();
virtual
void
compute
(
int
,
int
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
protected:
double
*
k
;
int
*
sign
,
*
multiplicity
;
void
allocate
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Improper problem: %d %ld %d %d %d %d
Conformation of the 4 listed improper atoms is extreme; you may want
to check your simulation geometry.
E: Incorrect args for improper coefficients
Self-explanatory. Check the input script or data file.
*/
Event Timeline
Log In to Comment