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dihedral_class2.h
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Sat, Nov 9, 23:27

dihedral_class2.h
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/* -*- 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 *);
void write_data(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.
*/

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