Application of periodic boundary conditions

djay0529 / mdanalysis

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Application of periodic boundary conditions #153

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago

What steps will reproduce the problem?
If I have an atom group, I want to box them all inside the system box for 
certain types of analysis.

https://code.google.com/r/richardjgowers-testclone/source/detail?r=fea850d13e48f
b395dbfbd29e17a300a9d16c893&name=trzreader

This method shifts all coordinates to lie between 0 and box length in all 
dimensions.  Only works on orthogonal boxes currently, but does check that this 
is the case.
Unit tests included.

Original issue reported on code.google.com by richardjgowers on 22 Aug 2013 at 1:31

GoogleCodeExporter commented 9 years ago

Original comment by orbeckst on 23 Aug 2013 at 1:56

Added labels: Priority-Low, Type-Enhancement
Removed labels: Priority-Medium, Type-Defect

GoogleCodeExporter commented 9 years ago

The link above is also a pull request for this

Original comment by richardjgowers on 5 Sep 2013 at 7:12

GoogleCodeExporter commented 9 years ago

This issue was closed by revision 5e84d12d132d.

Original comment by orbeckst on 29 Oct 2013 at 5:52

Changed state: Fixed

GoogleCodeExporter commented 9 years ago

Richard,

I merged your AtomGroup.packintobox(). Your UnitTest passes (good work adding 
it!)

In the future, please make a new branch for new features and don't forget to 
pull develop or rebase against develop. Otherwise merging becomes painful for 
me.

Thanks,
Oliver

Original comment by orbeckst on 29 Oct 2013 at 6:04