forked from lijiext/lammps
85 lines
2.3 KiB
C++
85 lines
2.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef IMPROPER_CLASS
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ImproperStyle(hybrid,ImproperHybrid)
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#else
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#ifndef LMP_IMPROPER_HYBRID_H
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#define LMP_IMPROPER_HYBRID_H
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#include "stdio.h"
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#include "improper.h"
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namespace LAMMPS_NS {
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class ImproperHybrid : public Improper {
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public:
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int nstyles; // # of different improper styles
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Improper **styles; // class list for each Improper style
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char **keywords; // keyword for each improper style
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ImproperHybrid(class LAMMPS *);
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~ImproperHybrid();
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void write_restart(FILE *);
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void read_restart(FILE *);
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double memory_usage();
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private:
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int *map; // which style each improper type points to
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int *nimproperlist; // # of impropers in sub-style improperlists
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int *maximproper; // max # of impropers sub-style lists can store
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int ***improperlist; // improperlist for each sub-style
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Improper style hybrid cannot use same improper style twice
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Self-explanatory.
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E: Improper style hybrid cannot have hybrid as an argument
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Self-explanatory.
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E: Improper style hybrid cannot have none as an argument
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Self-explanatory.
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E: Improper coeff for hybrid has invalid style
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Improper style hybrid uses another improper style as one of its
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coefficients. The improper style used in the improper_coeff command
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or read from a restart file is not recognized.
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*/
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