Andreas Hildebrandt

Fragments should save their variant name

1

**Reported by dstoeckel on 3 Feb 40587683 19:33 UTC** Currently there is no way to set the variant of a Fragment after it has been created. Even querying this information...

Possible error in Amber HydrogenBond force calculation

2

**Reported by dstoeckel on 21 Dec 40540965 02:40 UTC** It seems as if instead of a 12-10 potential a 14-12 potential is computed in line 825 of amberNonBonded.C: ``` cpp...

Splitted surface crashes BALL - project files

3

**Reported by akdehof on 11 Dec 40459412 04:00 UTC** Storing a splitted surface in a project and reading this project later on crashes BALLView.

BALL expression/SMARTS selection on highlighted AtomContainers

1

**Reported by akdehof on 19 Aug 40445170 00:26 UTC** Currently BALL expression and SMARTS get evaluated on all Atomcontainers in the Structures window. It would be convenient, if one could...

Default light setting in 2.0-pre-alpha uses constant attenuation

3

**Reported by odin on 11 Nov 40222179 00:00 UTC** The default light in the RT version uses only constant attenuation, which makes the images over-bright and extremely ugly. Default setting...

In 2.0-pre-alpha RT window is not refreshed on changes

1

**Reported by odin on 25 Feb 40222176 20:00 UTC** In the RT version, when I do some change - like delete representation or even an entire structure, the window is...

Copying removes composites from parent

6

**Reported by Marcel on 17 Feb 39834598 13:20 UTC** If some composite (Atom, Molecule, etc.) is copied, it is automatically removed from its parent. Here is a tiny example: ```...

Unexpected behaviour of Directory

1

**Reported by dstoeckel on 14 Jan 39694823 00:00 UTC** The getNextEntry function of BALL reopens the directory if it has hit its last file. This behaviour is both: undocumented and...

The FragmentDB default constructor is confusing

2

**Reported by dstoeckel on 20 Sep 39596537 11:06 UTC** In order to construct a default instance of the FragmentDB one has to write ``` cpp FragmentDB db(""); ``` in contrast...

Better documentation for the insert and erase Methods of Composite

2

**Reported by dstoeckel on 1 Feb 39478218 16:00 UTC** As many classes in BALL are derived from Composite (mostly with another super class in between), they often employ Composites methods...