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angle_class2.h
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Fri, Aug 23, 01:00
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Sun, Aug 25, 01:00 (1 d, 21 h)
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rLAMMPS lammps
angle_class2.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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 ANGLE_CLASS2_H
#define ANGLE_CLASS2_H
#include "stdio.h"
#include "angle.h"
class AngleClass2 : public Angle {
public:
AngleClass2() {}
~AngleClass2();
void compute(int, int);
void coeff(int, int, char **);
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
private:
double *theta0,*k2,*k3,*k4;
double *bb_k,*bb_r1,*bb_r2;
double *ba_k1,*ba_k2,*ba_r1,*ba_r2;
int *setflag_a,*setflag_bb,*setflag_ba;
void allocate();
};
#endif
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