..whoops, that's FOR_ATOMS_OF_MOL of course, just a typo (!).
On 31 July 2010 23:43, N David Brown <hubd...@googlemail.com> wrote:
> Hi all,
>
> I'm having issues with OBForceField.
>
> I perform a crude layout of a SMILES string using a simulated
> annealing method. I then pass the resulting structure to an
> OBForceField instance to generate more accurate geometry. However, the
> coordinates in the OBMol operated on remain the same after performing
> the force field simulation. I'm using the UFF force field.
>
> I've used the demo code listed in the OBForceField API documentation,
> and then view the resulting coordinates by
>
> FOR_ATOMS_IN_MOL(atom, mol)
> {
> // ...
> cout << atom->GetX() << ","
> << atom->GetY() << ", "
> << atom->GetZ() << endl;
> }
>
> It is clear from the output that the positions remain identical. Yet
> the OBFF logs a successful convergence:
>
> C O N J U G A T E G R A D I E N T S
>
> STEPS = 1000
>
> STEP n E(n) E(n-1)
> --------------------------------
> 1 141098.938 468447.427
> 6 43405.513 43405.513
> CONJUGATE GRADIENTS HAS CONVERGED
>
>
> Has anyone a suggestion as to why this is happening? Any advice would
> be welcome.
>
> With thanks and kind regards,
>
> David
>
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