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Revision 1678 - (view) (annotate) - [select for diffs]
Added Fri Oct 4 08:28:21 2013 UTC (6 years, 4 months ago) by jmduarteg
File length: 57 byte(s)
Moved geometry related calculations to the GeometryTools class: rmsd, screw component, axis type, axis-angle etc. Like that the calculations can be used from anywhere. Introduced the OptSuperposition class as output of the rmsd calculation.
Improved the rmsd calculation in PdbChain (and corrected some bugs). Also improved a lot the rmsd unit testing. 
All tests in PdbChainTest are now done with cif files and not anymore with pdbase.
Implemented an optimal superposition method in ChainInterface and some output for that in enumerateInterfaces with the intention of finding the pseudo-symmetric relationship between NCS related chains in an interface.
All tests passed.

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