90 lines
2.4 KiB
C++
90 lines
2.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// clang-format off
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ComputeStyle(orientorder/atom,ComputeOrientOrderAtom);
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// clang-format on
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#else
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#ifndef LMP_COMPUTE_ORIENTORDER_ATOM_H
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#define LMP_COMPUTE_ORIENTORDER_ATOM_H
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#include "compute.h"
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namespace LAMMPS_NS {
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class ComputeOrientOrderAtom : public Compute {
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public:
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ComputeOrientOrderAtom(class LAMMPS *, int, char **);
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~ComputeOrientOrderAtom();
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virtual void init();
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void init_list(int, class NeighList *);
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virtual void compute_peratom();
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double memory_usage();
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double cutsq;
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int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
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int *qlist;
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int nqlist;
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protected:
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int nmax, maxneigh, ncol, nnn;
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class NeighList *list;
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double *distsq;
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int *nearest;
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double **rlist;
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int qmax;
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double **qnarray;
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double **qnm_r;
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double **qnm_i;
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void select3(int, int, double *, int *, double **);
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void calc_boop(double **rlist, int numNeighbors, double qn[], int nlist[], int nnlist);
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double dist(const double r[]);
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double polar_prefactor(int, int, double);
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double associated_legendre(int, int, double);
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virtual void init_clebsch_gordan();
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double *cglist; // Clebsch-Gordan coeffs
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int idxcg_max;
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int chunksize;
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};
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} // namespace LAMMPS_NS
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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 orientorder/atom requires a pair style be defined
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Self-explanatory.
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E: Compute orientorder/atom cutoff is longer than pairwise cutoff
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Cannot compute order parameter beyond cutoff.
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W: More than one compute orientorder/atom
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It is not efficient to use compute orientorder/atom more than once.
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*/
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