Potential bug(?) in torsional refinement

AKEngels / CAST

Conformational Analysis and Search Tool

GNU Lesser General Public License v3.0

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Potential bug(?) in torsional refinement #25

Closed mrnicegyu11 closed 5 years ago

mrnicegyu11 commented 5 years ago

This code is still from the original CAST git commit. Notice the "else if" makes no sense. As this function checks if the torsion from the aprameter file matches the current atoms, it is maybe(!) supposed to be: else if (index[0] == d && index[1] == c && index[2] == b && index[3] == a) return 4u;

but I am not sure?

S0S-90 commented 5 years ago

Yes, I think this supposed to be as you suggested but I also think it doesn't matter because the last line also returns 4 if all the indices are identical.

S0S-90 commented 5 years ago

changed it