Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F90415154
dihedral_spherical.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
Fri, Nov 1, 11:40
Size
1 KB
Mime Type
text/x-c
Expires
Sun, Nov 3, 11:40 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
21940721
Attached To
rLAMMPS lammps
dihedral_spherical.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 DIHEDRAL_CLASS
DihedralStyle
(
spherical
,
DihedralSpherical
)
#else
#ifndef LMP_DIHEDRAL_SPHERICAL_H
#define LMP_DIHEDRAL_SPHERICAL_H
#include <stdio.h>
#include "dihedral.h"
namespace
LAMMPS_NS
{
class
DihedralSpherical
:
public
Dihedral
{
public:
DihedralSpherical
(
class
LAMMPS
*
);
virtual
~
DihedralSpherical
();
virtual
void
compute
(
int
,
int
);
double
CalcGeneralizedForces
(
int
,
double
,
double
,
double
,
double
*
,
double
*
,
double
*
);
void
coeff
(
int
,
char
**
);
void
write_restart
(
FILE
*
);
void
read_restart
(
FILE
*
);
void
write_data
(
FILE
*
);
protected:
int
*
nterms
;
double
**
Ccoeff
;
double
**
phi_mult
;
double
**
phi_shift
;
double
**
phi_offset
;
double
**
theta1_mult
;
double
**
theta1_shift
;
double
**
theta1_offset
;
double
**
theta2_mult
;
double
**
theta2_shift
;
double
**
theta2_offset
;
void
allocate
();
};
}
#endif
#endif
Event Timeline
Log In to Comment