Bug 233494

Summary:	molecule editor does not correctly create bonds
Product:	[Applications] kalzium	Reporter:	Philip Muškovac <yofel>
Component:	general	Assignee:	Kalzium Developers <kalzium>
Status:	RESOLVED UPSTREAM
Severity:	normal	CC:	marcus
Priority:	NOR
Version:	unspecified
Target Milestone:	---
Platform:	Ubuntu
OS:	Linux
Latest Commit:		Version Fixed In:

Description Philip Muškovac 2010-04-06 15:29:21 UTC

Version:           2.3.80 (using KDE 4.4.2)
Compiler:          gcc 4:4.4.3-1ubuntu1 
OS:                Linux
Installed from:    Ubuntu Packages

When using kalzium's molecule editor to create a molecule, you have the option for 'bond order', but it only generates single bonds. In order to get double bonds and triple bonds you must edit the raw xml. Once the file is edited, the bonds do show up and perform correctly in kalzium. All that needs to be done is for kalzium to check which value of the bond order is selected before creating the bond. This should be a quick, simple fix, but would be exceedingly helpful.



TEST CASE:

1) Open up Kalzium
2) Click on "Molecular Editor" in tool bar
3) Go to "Edit" tab
4) Change "Bond Order" dropdown from "Single" to "Double" or "Triple"
5) Click and drag to create a new bond in the main window

EXPECTED RESULT:
A single bond should look like two spheres with a single stick connecting them. A double bond should have two sticks connecting the spheres and a triple bond, three.

ACTUAL RESULT:
 All bonds look like single bonds.

https://bugs.launchpad.net/ubuntu/+source/kdeedu/+bug/507478

Comment 1 Marcus D. Hanwell 2010-04-11 02:23:13 UTC

OK - I see what is happening. I committed changes to make Kalzium use the system Avogadro library (optionally). So this will work in Kalzium, but will require a change I will try to get into Avogadro 1.0.1 to carry the setting through to the library.

Comment 2 Marcus D. Hanwell 2010-04-25 21:25:43 UTC

Marking as resolved upstream (I am upstream too ;-) ). This was a bug in the state settings of the draw tool (it was ignoring the bond order), and the fixes I pushed are in the 1.0 branch and master. This will make it into Avogadro 1.0.1+, I plan on tagging the release next week and so hopefully KDE 4.5 will be linked against this version.