[Jmol-developers] Band Diagram

[Fabian D. <fab...@wa...>]

Hi,

here is an explanation of my commits:

* new "util" directory containing functionalities that I use a lot in my
crystal stuffs. It might be usefull for you to!?

    -FieldReader.java =20
        Read a JTextField formated like "double, double, double" and
return an array of double. A dialog popups if the field is badly
formated.
    -FormatedText.java
        Sparse a string containing special tokens in order to handle a
mix of Latin/Greek characters in normal or superscript position.  =20
    -MathUtil.java=20
        Conversion functions from VectMath to classic arrays as well as
other small functions
    -Rounder.java =20
        A class to nicely round float and double.
    -Units.java
        A class to handle units conversion.




* Classes to handle Band Diagrams (Energy Bands Diagrams, Phonon
dispersion curves)

	EnergyBand.java : contains the data
	BandPlot.java : defines the plot (how the plot looks like)
	BandPlotRenderer.java : render the plot
		BandPlotG2DRenderer.java   : Graphics2D rendering
 		BandPlotEPSRenderer.java   : Encapsulated PostScript rendering
	BandPlotPanel.java : the JPanel to define the plot (see Extra-> Crystal
-> EnergyBand Tab). The usage of this new dialog might not be intuitive
and therefore I intend to write some users' doc in a near future. I
think also that you could ask yourself if this kind of feature has its
place inside Jmol. I think the answer is yes, even if it is not very
visible now, at this stage of developpement. In the future, I hope to
link the band plot=20
 -with the visualization of the vibrational mode (in the case of phonon
dispersion curve) and=20
 -with the visualization of the wave function isosurface (in the case of
electronic energy band plot and if a true java3d rendering engine is
developped;-)=20
=20
Up to now, ABINITOutput.java reader can only read Energy Band Diagrams.
Phonon Dispersion Curves will follow. An ABINIT example file is
provided: Si_eband.out. This file contains 2 datasets. The energy band
data is located in dataset 2.


Something else out of topic:
I have also added a "Transform..." dialog in the View menu to rotate by
a given angle around a given axis.=20


Let me know what you think....

Fabian


--=20
Fabian Dortu <fab...@wa...>