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compute_orientorder_atom.h
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Wed, Sep 4, 06:19
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rLAMMPS lammps
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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