74 lines
1.9 KiB
C++
74 lines
1.9 KiB
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(class2,DihedralClass2)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_DIHEDRAL_CLASS2_H
|
|
#define LMP_DIHEDRAL_CLASS2_H
|
|
|
|
#include "stdio.h"
|
|
#include "dihedral.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class DihedralClass2 : public Dihedral {
|
|
public:
|
|
DihedralClass2(class LAMMPS *);
|
|
virtual ~DihedralClass2();
|
|
virtual void compute(int, int);
|
|
void coeff(int, char **);
|
|
void write_restart(FILE *);
|
|
void read_restart(FILE *);
|
|
|
|
protected:
|
|
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;
|
|
|
|
void allocate();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
W: Dihedral problem: %d %ld %d %d %d %d
|
|
|
|
Conformation of the 4 listed dihedral atoms is extreme; you may want
|
|
to check your simulation geometry.
|
|
|
|
E: Invalid coeffs for this dihedral style
|
|
|
|
Cannot set class 2 coeffs in data file for this dihedral style.
|
|
|
|
E: Incorrect args for dihedral coefficients
|
|
|
|
Self-explanatory. Check the input script or data file.
|
|
|
|
*/
|