Works for me from Python:
>>> import pybel
>>> mol = pybel.readstring("smi", "CCCC")
>>> mol.make3D()
>>> mol.OBMol.GetTorsion(1,2,3,4)
-179.9743765482302
>>> mol.OBMol.SetTorsion(1,2,3,4, 22.5*math.pi/180.)
>>> mol.OBMol.GetTorsion(1,2,3,4)
22.500000000000004
where SetTorsion is defined in the Python interface as:
void SetTorsion(int i, int j, int k, int l, double ang)
{
self->SetTorsion(self->GetAtom(i), self->GetAtom(j),
self->GetAtom(k), self->GetAtom(l), ang);
}
- Noel
On 15 July 2011 21:41, Martin Kamp Jensen <martin.kamp.jen...@gmail.com> wrote:
> Hello,
> Maybe someone can explain to me how the SetTorsion method [1] of the OBMol
> class works? The documentation is "Set the torsion defined by these atoms,
> rotating bonded neighbors." It is the latter part about rotating bonded
> neighbors I am particularly interested in. My question arises because I have
> noticed that if I use the SetTorsion method to change several torsion angles
> between bonded atoms in a molecule and then check the torsion angles using
> GetTorsion [2] then they are not identical to the values I wanted to assign
> (I am aware that GetTorsion returns a value in degrees while SetTorsion
> takes a value in radians). Further, it seems to matter in what order I
> change the angles. So it seems like changing a specific torsion angle can
> lead to other torsion angles changing. Can that be avoided?
> [1] http://openbabel.org/api/2.3/classOpenBabel_1_1OBMol.shtml#a501e76993e9deb8ec8ab24c464d4ed3c
> [2] http://openbabel.org/api/2.3/classOpenBabel_1_1OBMol.shtml#adfd902d8de9eeb32ea476fe916a329fd
> Thanks,
> Martin.
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