rdkit/rdkit — pull request #131 by ptosco (2013-10-14 17:17:51+00:00)
Title: Getters/setters for bond lengths, angles, dihedrals

- added getters/setters for bond lengths, angles, dihedrals
as methods of the Conformer class:

* getBondLength(iAtomId, jAtomId) (only in this case
atoms need not be covalently bonded)
* setBondLength(iAtomId, jAtomId, value)
* getAngleRad(iAtomId, jAtomId, kAtomId)
* setAngleRad(iAtomId, jAtomId, kAtomId, value)
* getAngleDeg(iAtomId, jAtomId, kAtomId)
* setAngleDeg(iAtomId, jAtomId, kAtomId, value)
* getDihedralRad(iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralRad(iAtomId, jAtomId, kAtomId, lAtomId, value)
* getDihedralDeg(iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralDeg(iAtomId, jAtomId, kAtomId, lAtomId, value)

as well as the corresponding Python wrappers
(same prototype as C++; as usual all Python methods
have an uppercase initial)

- added relevant C++/Python tests