From: Prashanth A. <pra...@ya...> - 2010-11-25 12:08:08
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Dear ., I am trying to work with OBRotor but not getting a few implementation details: ___________________________________________ OBRotor *rotor; //code to intialize rotor vector<double> torValues; torValues = rotor->GetTorsionValues(); ___________________________________________ 1. What are the values that torValues has? 2. How is it decided? If this is through OBRotorRules, where should I be looking to take a look at it. 3. This does not seem like a list of "allowed" torsional values, because when I use a direct mol.SetTorsion(.., .., .., .., value), I can re-set to a value not in the torValues list. Thanks very much for any suggestions, I would appreciate it. Best wishes,-- Prashanth Athri |