Timestamp:
Jun 7, 2008, 1:21:53 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
d11f22
Parents:
a89a22
Message:

Working version of PAS transformation (tested on C-S-H cluster) and code scaffold of VolumeOfConvexEnvelope that's untested so far

PAS simply calculates inertia tensor, diagonalizes it via GSL and transforms molecule into eigenvector system such that z axis is eigenvector of biggest eigenvalue.

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