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angle_harmonic.h
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Wed, Oct 2, 06:20
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Fri, Oct 4, 06:20 (1 d, 23 h)
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rLAMMPS lammps
angle_harmonic.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_HARMONIC_H
#define ANGLE_HARMONIC_H
#include "stdio.h"
#include "angle.h"
class AngleHarmonic : public Angle {
public:
AngleHarmonic() {}
~AngleHarmonic();
void compute(int, int);
void coeff(int, int, char **);
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, int, int, int, double);
private:
double *k,*theta0;
void allocate();
};
#endif
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