a91bbaf7f2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14233 f3b2605a-c512-4ea7-a41b-209d697bcdaa
73 lines
1.8 KiB
C++
73 lines
1.8 KiB
C++
/* -*- 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 COMPUTE_CLASS
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ComputeStyle(hexorder/atom,ComputeHexOrderAtom)
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#else
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#ifndef LMP_COMPUTE_HEXORDER_ATOM_H
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#define LMP_COMPUTE_HEXORDER_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeHexOrderAtom : public Compute {
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public:
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ComputeHexOrderAtom(class LAMMPS *, int, char **);
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~ComputeHexOrderAtom();
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void init();
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void init_list(int, class NeighList *);
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void compute_peratom();
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double memory_usage();
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private:
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int nmax,ncol;
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double cutsq;
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class NeighList *list;
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double **q6array;
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void calc_q6(double, double, double&, double&);
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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: Compute hexorder/atom requires a pair style be defined
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Self-explantory.
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E: Compute hexorder/atom cutoff is longer than pairwise cutoff
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Cannot compute order parameter at distances longer than the pair cutoff,
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since those atoms are not in the neighbor list.
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W: More than one compute hexorder/atom
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It is not efficient to use compute hexorder/atom more than once.
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*/
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