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Output-file-format
There are several options for 1D, 2D and 3D. You can specify the desired
output file format to suit your favorite visualization software package.
We recommend to first try it with our in-house visualization software
nextnanomat.
1D
2D
3D
!------------------------------------------------------!
$output-file-format
optional !
simulation-dimension
integer
required !
file-format
character
required !
resolution
character
optional ! only 2D/3D
$end_output-file-format
optional !
!------------------------------------------------------!
Syntax
!------------------------------------------------------!
$output-file-format
!
!
simulation-dimension = 1
! 1D
file-format =
Origin
! (ASCII format + *.plt Origin files)
!file-format =
ASCII
! (ASCII format)
!
simulation-dimension = 2
!
file-format =
AVS-ASCII
!
!file-format =
AVS-binary
!
AVS-binary-single
!file-format =
AVS-binary-single
! AVS/Express (Fortran's binary format, i.e. 'unformatted' in single
precision)
!file-format =
AVS-binary-double
!
resolution =
default
! default / all / average
!
simulation-dimension = 3
!
... simulation-dimension = 2
!
$end_output-file-format
!
!------------------------------------------------------!
The file size of
AVS-binary-single *.dat
files is only half the size of AVS-binary-double.
AVS-binary-single/AVS-binary-double
is much faster than AVS-ASCII,
especially for large arrays of data.
Resolution
In
2D/3D you can
additionally specify, how many points you want to plot (resolution) in order to
make large amounts of visualization data to be handled more efficiently.
In 2D, for each point on material grid, 4 octants are created each containing one
point (only relevant for grid lines at interfaces).
In 3D, for each point on material grid, 8 octants are created each containing
one point (only relevant for grid lines at interfaces).
resolution
= default
!
=
all
!
=
average
!
! ==>
default will plot
multiple points at material interfaces where useful, e.g. for conduction band
edges or valence band edges where there are abrupt steps at interfaces.
In cases where this is not necessary (e.g. for electrostatic potential,
wave functions, ...), no multiple points are written out unless
all is chosen..
1D
x, f(x)
That's plane ASCII, suitable for everything.
2D
x, y, f(x,y)
- Output files that will be produced are:
- The output files can be read in with the AVS/Express software that can be
obtained by Advanced Visual Systems.
AVS output files described in the next three paragraphs:
- material_grid.fld
- material_grid.coord
- material_grid.dat
- material_grid.fld
This is an AVS field file specifying the input files and data format
needed for processing the 2D/3D visualization.
# AVS field file !
# !
ndim = 2 ! dimension of data
dim1 = 46 !
dim2 = 112 !
nspace = 2 !
veclen = 1 !
data = float ! integer / float / double (integer
precision / single-precision real number / double-precision real number)
field = rectilinear !
label = material_grid !
variable 1 file=material_grid.dat filetype=ascii skip=0 offset= 0 stride=1
!
file-format =
AVS-ASCII
variable 1 file=material_grid.dat filetype=unformatted skip=0 offset= 0 stride=1
!
if file-format =
AVS-binary
coord 1 file=material_grid.coord filetype=ascii skip=0 offset= 0 stride=1
coord 2 file=material_grid.coord filetype=ascii skip=0 offset= 112 stride=1
These three lines specify where the data is located in each file:
The x coordinates are located at position 0 to 112 in the file material_grid.coord, y coordinates are located in the same file at position
112 to 158.
The variable data is stored in the .dat file and is related to
the coordinates in a systematic order.
Note:
Fortran 'unformatted' data is binary data with additional words (of length 4
bytes) written at the
beginning and end of each data block stating the number of bytes or words in the
data block.
- AVS input files:
material_grid.coord, material_grid.dat
- material_grid.coord
Coordinates of the grid, i.e. 112+46 real numbers that
specify the grid points on each axis. - material_grid.dat
Contains information about the regions.
Each grid point is specified by a region number as defined in the input
file (see table at top of this page). - All other folders contain the same structure for AVS field files:
- *.fld
- *.coord
- *.dat
3D
x, y, z, f(x,y,z)
- The output files can be read in with the AVS/Express software that can be
obtained by Advanced Visual Systems.
AVS output files described in the next three paragraphs:
- material_grid.fld
- material_grid.coord
- material_grid.dat
- material_grid.fld
This is an AVS field file specifying the input files and data format
needed for processing the 3D visualization.
# AVS field file !
# !
ndim = 3 ! dimension of data
dim1 = 53 !
dim2 = 53 !
dim3 = 70 !
nspace = 3 !
veclen = 1 !
data = float ! integer / float / double (integer
precision / single-precision real number / double-precision real number)
field = rectilinear !
label = material_grid !
variable 1 file=material_grid.dat filetype=ascii skip=0 offset= 0 stride=1
!
file-format =
AVS-ASCII
variable 1 file=material_grid.dat filetype=unformatted skip=0 offset= 0 stride=1
!
if file-format =
AVS-binary
coord 1 file=material_grid.coord filetype=ascii skip=0 offset= 0 stride=1
coord 2 file=material_grid.coord filetype=ascii skip=0 offset= 70 stride=1
coord 3 file=material_grid.coord filetype=ascii skip=0 offset= 123 stride=1
These four lines specify where the data is located in each file:
The x coordinates are located at position 0 to 70 in the file material_grid.coord, y coordinates are located in the same file at position 71
to 123, ...
The variable data is stored in the .dat file and is related to
the coordinates in a systematic order.
Note:
Fortran 'unformatted' data is binary data with additional words (of length 4
bytes) written at the
beginning and end of each data block stating the number of bytes or words in the
data block.
- AVS input files:
material_grid.coord, material_grid.dat
- material_grid.coord
Coordinates of the grid, i.e. 70+53+53 real numbers that
specify the grid points on each axis. - material_grid.dat
Contains information about the different materials used in the simulation.
Each grid point is associated with a certain material number as defined in
the input file.
(confer QD ASCII plot above). - All other folders contain the same structure for AVS field files:
- *.fld
- *.coord
- *.dat
- You must have three files in your directory:
your_filename.fld
your_filename.coord, your_filename.dat
- Use this perl script:
avs2xyz.pl (avs2xyz_pl.zip)
Usage: avs2xyz.pl
your_filename
- Output that will be created (containing three columns:
x, y, f(x,y)):
your_filename.xyz
On the screen there will be some output about the number of x and y
coordinates (you will need it later!).
- Open Origin.
- Import
your_filename.xyz to an
Origin worksheet.
- Mark the third column as Z.
- Mark third column.
- Column -> Set as Z
Worksheet -> Convert to Matrix -> Random XYZ ->
No. of columns = no. of x grid coordinates
No. of rows = no. of y grid coordinates
Gridding method = Weighted average or
CorrelationPlot3D -> 3D Colormap Surface (for
instance)- If the Origin plot doesn't satisfy you, there are some ways around to
improve it. We are not experts in that but maybe you could contribute to
improve this documentation with your know-how. Many thanks!
Some hints:
- Right mouse button
-> Layer Contents...
-> Layer Properties
-> Size/Speed -> Skip Points" (to show all/more points)
-> Axis -> Length ->
type in x and y real scale values (to scale properly)
- Example (2D wave function):
AVS/Express Hints
=> Turn the (default) black background color into a white
background color:
-> Editors -> View -> General -> Background Color Editor -> Set
Value to 1.0.
=> Change line thickness (of e.g. orthoslice):
-> Select: Editors -> Object -> Properties -> Type -> Point/Line -> Line
Thickness -> ...
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