Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F78567527
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
Wed, Aug 21, 16:17
Size
1 KB
Mime Type
text/x-c
Expires
Fri, Aug 23, 16:17 (1 d, 22 h)
Engine
blob
Format
Raw Data
Handle
18299476
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