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lammps/src/compute_orientorder_atom.h
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compute_orientorder_atom.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 COMPUTE_CLASS
ComputeStyle(orientorder/atom,ComputeOrientOrderAtom)
#else
#ifndef LMP_COMPUTE_ORIENTORDER_ATOM_H
#define LMP_COMPUTE_ORIENTORDER_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeOrientOrderAtom : public Compute {
public:
ComputeOrientOrderAtom(class LAMMPS *, int, char **);
~ComputeOrientOrderAtom();
void init();
void init_list(int, class NeighList *);
void compute_peratom();
double memory_usage();
private:
int nmax,maxneigh,ncol,nnn;
class NeighList *list;
double *distsq;
int *nearest;
double **rlist;
int *qlist;
int nqlist;
int qmax;
double **qnarray;
double cutsq;
double **qnm_r;
double **qnm_i;
void select3(int, int, double *, int *, double **);
void calc_boop(double **rlist, int numNeighbors,
double qn[], int nlist[], int nnlist);
double dist(const double r[]);
double polar_prefactor(int, int, double);
double associated_legendre(int, int, double);
};
}
#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: Compute orientorder/atom requires a pair style be defined
Self-explantory.
E: Compute orientorder/atom cutoff is longer than pairwise cutoff
Cannot compute order parameter beyond cutoff.
W: More than one compute orientorder/atom
It is not efficient to use compute orientorder/atom more than once.
*/
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