Updated compute hexorder/atom, added compute orientorder/atom

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14251 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_orientorder_atom.h

@@ -0,0 +1,80 @@
+/* -*- 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.
+
+W: More than one compute orientorder/atom
+
+It is not efficient to use compute orientorder/atom more than once.
+
+*/