Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F78633442
dihedral_class2.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, Aug 22, 02:19
Size
1 KB
Mime Type
text/x-c
Expires
Sat, Aug 24, 02:19 (2 d)
Engine
blob
Format
Raw Data
Handle
20078785
Attached To
rLAMMPS lammps
dihedral_class2.h
View Options
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef DIHEDRAL_CLASS2_H
#define DIHEDRAL_CLASS2_H
#include "stdio.h"
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralClass2 : public Dihedral {
public:
DihedralClass2(class LAMMPS *);
~DihedralClass2();
void compute(int, int);
void coeff(int, int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
private:
double *k1,*k2,*k3;
double *phi1,*phi2,*phi3;
double *mbt_f1,*mbt_f2,*mbt_f3,*mbt_r0;
double *ebt_f1_1,*ebt_f2_1,*ebt_f3_1,*ebt_r0_1;
double *ebt_f1_2,*ebt_f2_2,*ebt_f3_2,*ebt_r0_2;
double *at_f1_1,*at_f2_1,*at_f3_1,*at_theta0_1;
double *at_f1_2,*at_f2_2,*at_f3_2,*at_theta0_2;
double *aat_k,*aat_theta0_1,*aat_theta0_2;
double *bb13t_k,*bb13t_r10,*bb13t_r30;
int *setflag_d,*setflag_mbt,*setflag_ebt;
int *setflag_at,*setflag_aat,*setflag_bb13t;
double PI;
void allocate();
};
}
#endif
Event Timeline
Log In to Comment