Improvements of TFD #630
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Improvements of TFD #630
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sriniker
commented
Sep 30, 2015
sriniker
commented
- Use of Morgan invariants to pick atoms if multiple choices are available
- In case of torsions with symmetric atoms, all possible torsional angles are stored in the TF, thus all possible deviations are determined and the smallest used to calculate the TFD value.
| @@ -123,7 +139,8 @@ def _getIndexforTorsion(neighbors, inv): | |||
| elif _doMatch(inv, neighbors): # atom has all symmetric neighbors | |||
| return neighbors | |||
| elif _doNotMatch(inv, neighbors): # atom has all different neighbors | |||
| # simply use the first neighbor | |||
| # sort by atom inv and simply use the first neighbor | |||
| neighbors = _sortNeighbors(inv, neighbors) | |||
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You could make this a lot more efficient (and more readable) by taking advantage of the features of Python's sort function. Something like this should work:
neighbors = sorted(neighbors,key=lambda x:inv[x.GetIdx()])
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