1.5.3? Where is 1.5.1 and 1.5.2?!

To make things clear from the start, it took quite some effort to produce a clean interface between the GUI and the rest of molecuilder. Hence, v1.5.1 and v1.5.2 are sort of versions in between.

v1.5.3 basically brings mostly internal changes in form of the QtObservedInstanceBoard, namely all of the information about atoms, molecules, ... required for visual representation are copied and updated as needed. This is to make sure that things just live long enough for the sloppy GUI.

Right now, 1% of all test cases do not work in case of using the GUI as promised with v1.5.0.

Apart from that we have:

• The FitParticleCharge action is renamed to FitPartialCharge.
• long range forces working when using vmg.
• interdistance option when using Fragmentation action allows now to combine fragments up to a given order.
• electronic charges are additionally smeared for long-range electrostatic calculations which improves accuracy.

It is done!

From this version onward we provide debian packages (Ubuntu 12.04) for convenience to the user. Please note that MoleCuilder depends on several other packages, three of which had to be manually compiled and are made available at DownloadRedistribution. Especially, Qt3D was quite hard to get to work.

Furthermore, the GUI is now thread-safe!

Qt works with threads, MoleCuilder so far did not. Sure this had to clash. Now, the interface between MoleCuilder and the GUI done with Qt has been secured with mutexes and clean structures and the GUI is safe for use. All the more because it is contained in the debian package. Have fun fooling around with it.

Note that there still might be some issues. True stable execution will probably come up with v1.5.1 but early-adopters are welcome to try it out. For the moment 1 percent of all guicheck testsuite tests (see last versions about that) are still allowed to fail.