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angle_hybrid.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Angle style hybrid cannot use same angle style twice
Self-explanatory.
E: Angle style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Angle style hybrid cannot have none as an argument
Self-explanatory.
E: BondAngle coeff for hybrid angle has invalid format
No "ba" field should appear in data file entry.
E: BondBond coeff for hybrid angle has invalid format
No "bb" field should appear in data file entry.
E: Angle coeff for hybrid has invalid style
Angle style hybrid uses another angle style as one of its
coefficients. The angle style used in the angle_coeff command or read
from a restart file is not recognized.
E: Invoked angle equil angle on angle style none
Self-explanatory.
E: Invoked angle single on angle style none
Self-explanatory.
*/