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fix_orient_bcc.h
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rLAMMPS lammps
fix_orient_bcc.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 FIX_CLASS
FixStyle
(
orient
/
bcc
,
FixOrientBCC
)
#else
#ifndef LMP_FIX_ORIENT_BCC_H
#define LMP_FIX_ORIENT_BCC_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixOrientBCC
:
public
Fix
{
public:
struct
Nbr
{
// neighbor info for each owned and ghost atom
int
n
;
// # of closest neighbors (up to 8)
tagint
id
[
8
];
// IDs of each neighbor
// if center atom is owned, these are local IDs
// if center atom is ghost, these are global IDs
double
xismooth
[
8
];
// distance weighting factor for each neighbors
double
dxi
[
8
][
3
];
// d order-parameter / dx for each neighbor
double
duxi
;
// d Energy / d order-parameter for atom
};
struct
Sort
{
// data structure for sorting to find 8 closest
int
id
;
// local ID of neighbor atom
double
rsq
;
// distance between center and neighbor atom
double
delta
[
3
];
// displacement between center and neighbor atom
double
xismooth
;
// distance weighting factor
};
FixOrientBCC
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixOrientBCC
();
int
setmask
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
setup
(
int
);
void
post_force
(
int
);
void
post_force_respa
(
int
,
int
,
int
);
double
compute_scalar
();
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
double
memory_usage
();
private:
int
me
;
int
ilevel_respa
;
int
direction_of_motion
;
// 1 = center shrinks, 0 = center grows
int
nstats
;
// stats output every this many steps
double
a
;
// lattice parameter
double
Vxi
;
// potential value
double
uxif_low
;
// cut-off fraction, low order parameter
double
uxif_high
;
// cut-off fraction, high order parameter
char
*
xifilename
,
*
chifilename
;
// file names for 2 crystal orientations
bool
use_xismooth
;
double
Rxi
[
8
][
3
],
Rchi
[
8
][
3
],
half_xi_chi_vec
[
2
][
4
][
3
];
double
xiid
,
xi0
,
xi1
,
xicutoffsq
,
cutsq
,
added_energy
;
int
half_bcc_nn
;
int
nmax
;
// expose 2 per-atom quantities
double
**
order
;
// order param and normalized order param
Nbr
*
nbr
;
Sort
*
sort
;
class
NeighList
*
list
;
void
find_best_ref
(
double
*
,
int
,
double
&
,
double
*
);
static
int
compare
(
const
void
*
,
const
void
*
);
};
}
#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: Fix orient/bcc file open failed
The fix orient/bcc command could not open a specified file.
E: Fix orient/bcc file read failed
The fix orient/bcc command could not read the needed parameters from a
specified file.
E: Fix orient/bcc found self twice
The neighbor lists used by fix orient/bcc are messed up. If this
error occurs, it is likely a bug, so send an email to the
"developers"_http://lammps.sandia.gov/authors.html.
*/
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