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improper_hybrid.h
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Mon, Nov 18, 08:21

improper_hybrid.h
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/* -*- 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 IMPROPER_CLASS
ImproperStyle(hybrid,ImproperHybrid)
#else
#ifndef LMP_IMPROPER_HYBRID_H
#define LMP_IMPROPER_HYBRID_H
#include <stdio.h>
#include "improper.h"
namespace LAMMPS_NS {
class ImproperHybrid : public Improper {
public:
int nstyles; // # of different improper styles
Improper **styles; // class list for each Improper style
char **keywords; // keyword for each improper style
ImproperHybrid(class LAMMPS *);
~ImproperHybrid();
void init_style();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
double memory_usage();
private:
int *map; // which style each improper type points to
int *nimproperlist; // # of impropers in sub-style improperlists
int *maximproper; // max # of impropers sub-style lists can store
int ***improperlist; // improperlist 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: Improper style hybrid cannot use same improper style twice
Self-explanatory.
E: Improper style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Improper style hybrid cannot have none as an argument
Self-explanatory.
E: Improper coeff for hybrid has invalid style
Improper style hybrid uses another improper style as one of its
coefficients. The improper style used in the improper_coeff command
or read from a restart file is not recognized.
*/

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