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rLAMMPS lammps
domain.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_DOMAIN_H
#define LMP_DOMAIN_H
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Domain
:
protected
Pointers
{
public:
int
box_exist
;
// 0 = not yet created, 1 = exists
int
dimension
;
// 2 = 2d, 3 = 3d
int
nonperiodic
;
// 0 = periodic in all 3 dims
// 1 = periodic or fixed in all 6
// 2 = shrink-wrap in any of 6
int
xperiodic
,
yperiodic
,
zperiodic
;
// 0 = non-periodic, 1 = periodic
int
periodicity
[
3
];
// xyz periodicity as array
int
boundary
[
3
][
2
];
// settings for 6 boundaries
// 0 = periodic
// 1 = fixed non-periodic
// 2 = shrink-wrap non-periodic
// 3 = shrink-wrap non-per w/ min
int
triclinic
;
// 0 = orthog box, 1 = triclinic
// orthogonal box
double
xprd
,
yprd
,
zprd
;
// global box dimensions
double
xprd_half
,
yprd_half
,
zprd_half
;
// half dimensions
double
prd
[
3
];
// array form of dimensions
double
prd_half
[
3
];
// array form of half dimensions
// triclinic box
// xprd,xprd_half,prd,prd_half =
// same as if untilted
double
prd_lamda
[
3
];
// lamda box = (1,1,1)
double
prd_half_lamda
[
3
];
// lamda half box = (0.5,0.5,0.5)
double
boxlo
[
3
],
boxhi
[
3
];
// orthogonal box global bounds
// triclinic box
// boxlo/hi = same as if untilted
double
boxlo_lamda
[
3
],
boxhi_lamda
[
3
];
// lamda box = (0,1)
double
boxlo_bound
[
3
],
boxhi_bound
[
3
];
// bounding box of tilted domain
double
corners
[
8
][
3
];
// 8 corner points
// orthogonal box & triclinic box
double
minxlo
,
minxhi
;
// minimum size of global box
double
minylo
,
minyhi
;
// when shrink-wrapping
double
minzlo
,
minzhi
;
// tri only possible for non-skew dims
// orthogonal box
double
sublo
[
3
],
subhi
[
3
];
// sub-box bounds on this proc
// triclinic box
// sublo/hi = undefined
double
sublo_lamda
[
3
],
subhi_lamda
[
3
];
// bounds of subbox in lamda
// triclinic box
double
xy
,
xz
,
yz
;
// 3 tilt factors
double
h
[
6
],
h_inv
[
6
];
// shape matrix in Voigt notation
double
h_rate
[
6
],
h_ratelo
[
3
];
// rate of box size/shape change
int
box_change
;
// 1 if box bounds ever change, 0 if fixed
int
deform_flag
;
// 1 if fix deform exist, else 0
int
deform_vremap
;
// 1 if fix deform remaps v, else 0
int
deform_groupbit
;
// atom group to perform v remap for
class
Lattice
*
lattice
;
// user-defined lattice
int
nregion
;
// # of defined Regions
int
maxregion
;
// max # list can hold
class
Region
**
regions
;
// list of defined Regions
Domain
(
class
LAMMPS
*
);
virtual
~
Domain
();
virtual
void
init
();
void
set_initial_box
();
virtual
void
set_global_box
();
virtual
void
set_lamda_box
();
virtual
void
set_local_box
();
virtual
void
reset_box
();
virtual
void
pbc
();
virtual
void
remap
(
double
*
,
int
&
);
virtual
void
remap
(
double
*
);
virtual
void
remap_near
(
double
*
,
double
*
);
virtual
void
unmap
(
double
*
,
int
);
virtual
void
unmap
(
double
*
,
int
,
double
*
);
virtual
int
minimum_image_check
(
double
,
double
,
double
);
virtual
void
minimum_image
(
double
&
,
double
&
,
double
&
);
virtual
void
minimum_image
(
double
*
);
virtual
void
closest_image
(
double
*
,
double
*
,
double
*
);
void
set_lattice
(
int
,
char
**
);
void
add_region
(
int
,
char
**
);
void
delete_region
(
int
,
char
**
);
int
find_region
(
char
*
);
void
set_boundary
(
int
,
char
**
);
void
print_box
(
const
char
*
);
virtual
void
lamda2x
(
int
);
virtual
void
x2lamda
(
int
);
void
lamda2x
(
double
*
,
double
*
);
void
x2lamda
(
double
*
,
double
*
);
void
bbox
(
double
*
,
double
*
,
double
*
,
double
*
);
void
box_corners
();
};
}
#endif
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