forked from lijiext/lammps
104 lines
2.7 KiB
C++
104 lines
2.7 KiB
C++
/* -*- 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 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.
|
|
|
|
*/
|