Isotopic Pattern Calculator / News: Recent posts

As IPC 1.4 GIPS uses now the list of isotopes provided by the NIST. This list contains C14 and Tritium which increases the number of permutations and therefore the computation time a lot. So if you think its to slow now, simply delete the corresponding lines in the file elemente

IPC uses now a complete list of elements/isotopes. The list was taken from NIST (http://physics.nist.gov/PhysRefData/Compositions/index.html)
The parser for this file was written by Nick Hoover

Major changes:
Calculated results can now be saved
Added option to show all peaks
Added option to calculate an aprroximate solution

The Windows are now updated during computation and a progress bar is diplayed. The progress bar works fine on me debian home system but fails on my SuSE office box. I have no clue whats happening. But this flaw has no further effekt.

I did some work on the display. After changing the settings the display is updated automatically. It is not longer necessaey to recompute the data. The number of diplayed decimal places is now adjusted according to the current settings.
There is now the possibility to set the minimum rel. Intensity which will be displayed. Up till now it was hardcoded to 0.01%
I configured gettext and I hope I removed the mixing of german and english. I added translation files for both languages.

I changed some really ugly code as supposed by Magnus from the GENtle project.

The file "elemente" which contains the list of the used isotopes is now installed to $PREFIX/share/ipc/, i.e. it defaults to /usr/local/share/ipc/elemente. It is now possible to remove the sources after installing.

Potassium was added to the list of Elements.

Removed some compiler and run-time GTK warnings
Added Option to give a number of charges for calculating m/z ratios
Added Option to give the decimal place to which the result is rounded
Added shortcuts for compute and formula type toggle

New Release containing some new features.
Peptide sequences kann now be parsed and sum formulas (of peptide sequences) can be displayed

rebuild the displaying of the results

Uploaded the first Version which comes with a GUI!
Gtk+ 2 is used for this. The graphical version is named gips and ready for download. Most features of the console version is not supported but basic operation works.

The new projekt homepage is now quite complete :)

Finaly managed to upload the tarball for ipc 1.2 and first parts of the home page