New cxcalc huckel options

Hi, I would like to have some new options in cxcalc and some options to be changed.





1) The options "huckel" and "huckeltable" do exactly the same. So I suggest to extend the option "huckeltable" to produce the eigenvalues and the eigenvectors of the HMO calculation. Sometimes it would be nice to have these tables, so one can calculate f.e. special characteristics of orbitals and other properties not given in the usual output of cxcalc. These values are already in the HMO calculation and the only thing is to put them out.





2) The designator "energy" for calculating the localisation energies is misleading. It should be replaced by "localisationenergy".





3) As I already posted in another topic, the designator "pichargedensity" should be replaced by "electrondensity"


and the designator "totalchargedensity" should be replaced by "chargedensity".


So the old designators can further be used, but the new one will give a better description.


(And the negative sign of the old pichargedensity should be omitted, as I have already posted, "the sum of squared coefficients is positive".)





4) It would be fine to have a new option -version. You know I am evaluating intensively the Marvin programs and I have several versions on my Linux machine. So I have to set the PATH exactly to have the newest version working. Nearly all UNIX programs have the option -v or --version.





Hans-Ulrich

Hi,








OK. We do these supplements. I will inform you about the release schedule a little later.





Jozsi

HUWagner wrote:

4) It would be fine to have a new option -version. You know I am evaluating intensively the Marvin programs and I have several versions on my Linux machine. So I have to set the PATH exactly to have the newest version working. Nearly all UNIX programs have the option -v or --version.

Hi,





cxcalc displays a help message if called without parameters. The second line of the help message contains the Marvin version, so the "-version" option will not be added:

Code:

$ cxcalc Calculator, (C) 1998-2008 ChemAxon Ltd. version 5.0.0 Runs various molecule calculations: charge, pKa, logP, etc. Usage: ...

Regards,


Zsolt

Hi Zsolt,





OK. I have overlooked it. Using cxcalc with "-h" does it also:

Code:

huw@tux1:~> cxcalc -h Calculator, (C) 1998-2008 ChemAxon Ltd. version 5.0.2pre1

Thanks, Hans-Ulrich

Hi Jozsi,





may I repeat my desire for getting the eigenvalues and eigenvectors using cxcalc ?


I would like to adapt a JAVA-program to these columns (The program shows orbitals in an appletviewer). And also other derived calculations could be done using these cxcalc outputs as inputs.





May I have a prerelease ? I think you know me as intensive tester of Marvin and you have my email address.





Regards, Hans-Ulrich

Hi,





The eigenvalue and eigenvector calculations are already implemented, but they are not integrated to cxcalc yet.





Zsolt

Hi,





of course these values are implemented. Calculating the pi energies and the charge densities these values are used.


The only thing is to put these values to the output.





Regards, Hans-Ulrich

Hi,





I mean: the (public) methods to get these values from the class which calculates them are already implemented, but there is no cxcalc's user- interface yet which returns these values.





Zsolt