A
property-plane is a 2D representation
of property. It can be displayed as contours,
color-plane, and contours + color-plane on a selected
parallelepipedal region. In
XCrySDen these plots can
be achieved in two ways: (i) by calculating a property
on parallelepipedal 2D region, or (ii) as an option
when a property was calculated in a 3D cell region.
Both ways are quite similar, but the second way is a
bit more advanced as it support an animation of
property-planes trough 3D region (all slices are
displayed sequentially as animation).
When we are dealing with 2D grids the window,
where the property-planes parameters can be set, looks
like:
For the description of bi-cubic spline
interpolation see the discussion about
tri-cubic spline.
All the rest is explained below. When we are dealing
with 3D grids the property-planes parameters can be set
on several different pages of
Isosurface/Property-plane
Controls window. This property-plane
controlling window is shown below.
Important: as
there are many items on the below window, the figure
was made interactive in order to facilitate easier
explanation of items functions. Simply mouse-click
appropriate item (widget) to get its explanation.
!!!
This figure is inetractive !!!
Forces the current setting of all parameters
inside the frame to apply to planes #1, #2, and #3. For
each frame there is its own
Apply to Planes
#1/#2/#3 checkbutton.
Here one can selects various color basis for the
color-plane. The following color basis are available:
-
monochrome:
-
the color-plane is rendered in black&white
fashion (dark=low values; bright=high values)
-
rainbow:
-
the color-plane is rendered in rainbow fashion
(red=low values; purple=high values)
-
RGB:
-
the color-plane is rendered in Red/Green/Blue
fashion (red=low values; blue=high values)
-
geographic:
-
the color-plane is rendered like the geographic map
(i.e. see in blue, low-altitude regions in green,
hilly regions in brown and mountains in
pink&white).
-
blue-white-red:
-
the color is rendered in Blue-White-Red fashion
(blue=low values, red=high values). This
color-basis is very suitable for charge density
difference plots.
Here you can see the colors of these color basis.
The colors on the left represents low values, while the
colors on the right represent the high values.
Here one can selects various scale functions for
the property-planes. One can chose among: linear,
logarithmic, square-root, cubic-root, exponential and
Gaussian. For example for charge density plots the
logarithmic scale is usually more appropriate as
linear, whereas for charge density difference maps the
linear scale is usually better.
The
Property-plane display
options are available in this page. The
checkbuttons have the following meaning:
-
[display color plane]
-
renders the property as color-plane
-
[display isolines]
-
renders the property as contours
-
[transparent color plane]
-
makes the colorplane to appear transparent
-
[lighting of color-plane]
-
when selected, the colorplane will undergo the
lighting, which means that its light-illumination
(i.e. how bright it appears) will depend on its
orientation, while if lighting is disabled then
colorplane will show the same brightness regardless
of it orientation.
-
[display thermometer]
-
will display the scale-legend ("thermometer") for
the colorplane plot. The thermometer can be
configured by widgets on the Thermometer settings frame.
-
[thermometer in toplevel]
-
will display thermometer in separate toplevel
window, and looks like shown below. Press the
[Print Thermo] button to print the
thermometer.
BEWARE: in order to print the
thermometer it must be displayed in toplevel
window. The thermometer that is displayed on the
main-display window cannot be printed !!!
The
meaning of the entries in the
Thermometer
settings frame is the following:
-
Format string: [ ]
-
the format of the numbers displayed in the
thermometer is set here. The format syntax is the
same as for C printf/scanf function.
-
Label: [ ]
-
sets the label of the thermometer
-
Number of tics: [ ]
-
sets the number of tics to be displayed in the
thermometer
And finally, the font used in the thermometer can
be set by pressing the
[Set Font] button.
IMPORTANT NOTE: press the
[Submit] button to update new
setting.
Here one can set the range for the plot,
namely, lower and upper bound, and the number of the
isolines.
Warning: press the
[Submit] button to update new
setting.
The radiobuttons and scales on this tab
only appears for periodic structures. The widgets
allows to control the display of the periodic replicas
of the property-plane. I hope these widgets are
self-explanatory and we can try them out by testing.
Warning:
- press the [Submit]
button to update new expand setting.
- The isosurface can be expanded just to the size
of the currently displayed structure. Hence use the
Modify-->Number of
units drawn menu to change the number
of displayed unit cells.
Here you can select the color theme of the
contours. Contours can be either rendered in one color
(chose the color by
[set color] button) or as
property color. This means the each contour
will be colored according to the chosen color basis and
its value. The width of the contour lines can be set in
Isoline width: [ ] entry.
The animation frame appears only if the grid is a
3D one. Then we have a possibility of animating
property-planes through the third dimension.
This label displays the sequential number of the
currently displayed property-plane among all available
property planes.
Sets the animation step. For example the animation
step=2 will display the 1st, 3rd, 5th, 7th, ... slide.
I hope this buttons are self-explanatory. Their
meaning is (going from left to the right):
to the
first, animate backward, one step back, one step
forward, animate forward, and
to the
last.
At the bottom of
Isosurface/Property-plane
Controls the
[Hide]/
[Close]/
[Save Grid]/
[Submit] buttons are located. The function of these
buttons is as follows:
|
[Hide]
|
Hides the Isosurface/Property-plane
Controls window. Hiding means that
window is iconified, i.e. the window
disappears and its icon appears on
XCrySDen main
render window. Pressing the icon deiconify
the window
|
|
[Close]
|
Closes the window. The grid data will be
flushed (cleared).
|
|
[Save Grid]
|
Saves the grid data in XSF format.
|
|
[Submit]
|
Loads new isosurface parameters and renders
an updated isosurface.
|
![[Figure]](img/xcrysden-picture-small-new.jpg)