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lammps/src/MOLECULE/dihedral_hybrid.h
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dihedral_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 DIHEDRAL_CLASS
DihedralStyle(hybrid,DihedralHybrid)
#else
#ifndef LMP_DIHEDRAL_HYBRID_H
#define LMP_DIHEDRAL_HYBRID_H
#include "stdio.h"
#include "dihedral.h"
namespace LAMMPS_NS {
class DihedralHybrid : public Dihedral {
public:
int nstyles; // # of different dihedral styles
Dihedral **styles; // class list for each Dihedral style
char **keywords; // keyword for each dihedral style
DihedralHybrid(class LAMMPS *);
~DihedralHybrid();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
void write_restart(FILE *);
void read_restart(FILE *);
double memory_usage();
private:
int *map; // which style each dihedral type points to
int *ndihedrallist; // # of dihedrals in sub-style dihedrallists
int *maxdihedral; // max # of dihedrals sub-style lists can store
int ***dihedrallist; // dihedrallist for each sub-style
void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Dihedral style hybrid cannot use same dihedral style twice
Self-explanatory.
E: Dihedral style hybrid cannot have hybrid as an argument
Self-explanatory.
E: Dihedral style hybrid cannot have none as an argument
Self-explanatory.
E: Dihedral coeff for hybrid has invalid style
Dihedral style hybrid uses another dihedral style as one of its
coefficients. The dihedral style used in the dihedral_coeff command
or read from a restart file is not recognized.
*/
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