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angle_hybrid.h
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Fri, Oct 4, 15:40
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rLAMMPS lammps
angle_hybrid.h
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/* ----------------------------------------------------------------------
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 ANGLE_CLASS
AngleStyle(hybrid,AngleHybrid)
#else
#ifndef LMP_ANGLE_HYBRID_H
#define LMP_ANGLE_HYBRID_H
#include "stdio.h"
#include "angle.h"
namespace LAMMPS_NS {
class AngleHybrid : public Angle {
public:
int nstyles; // # of different angle styles
Angle **styles; // class list for each Angle style
char **keywords; // keyword for each Angle style
AngleHybrid(class LAMMPS *);
~AngleHybrid();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double equilibrium_angle(int);
void write_restart(FILE *);
void read_restart(FILE *);
double single(int, int, int, int);
double memory_usage();
private:
int *map; // which style each angle type points to
int *nanglelist; // # of angles in sub-style anglelists
int *maxangle; // max # of angles sub-style lists can store
int ***anglelist; // anglelist for each sub-style
void allocate();
};
}
#endif
#endif
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