On Jan 3, 2012, at 2:45 PM, David Lonie wrote:
> beyond the trust radius. I didn't track down which is happening, but
> switching to the Newton2Num line-search method fixes the problem for
> me (see OBForceField::SetLineSearchType()).
Do you think we should switch the default to the Newton line
On Tue, Jan 3, 2012 at 12:12 PM, David Lonie wrote:
> I'm trying to track down a bug somewhere in the forcefields that is
> causing this to happen:
>
> C O N J U G A T E G R A D I E N T S
>
> STEPS = 250
>
> STEP n E(n) E(n-1)
>
> 1 757722.040
On Tue, Jan 3, 2012 at 12:18 PM, Geoffrey Hutchison
wrote:
>> _grad1 for each step taken. After the linesearch, this call to memcpy
>> overwrites the gradient at the current step (_grad1) with the initial
>> gradient (_gradientPtr). … Perhaps the memcpy args should be reversed?
>
> D'oh. Yes, that
> _grad1 for each step taken. After the linesearch, this call to memcpy
> overwrites the gradient at the current step (_grad1) with the initial
> gradient (_gradientPtr). … Perhaps the memcpy args should be reversed?
D'oh. Yes, that's a clear bug from copy/paste. The args should be reversed.
> I'
Hi Geoff,
Thanks for moving this -- I should check autocompleted mailing list
addresses more closely ;-)
On Tue, Jan 3, 2012 at 11:51 AM, Geoffrey Hutchison
wrote:
> On Jan 3, 2012, at 11:44 AM, David Lonie wrote:
>> which copies the data in _gradientPtr to _grad1. Trouble is,
>> _gradientPtr do
On Jan 3, 2012, at 11:44 AM, David Lonie wrote:
> which copies the data in _gradientPtr to _grad1. Trouble is,
> _gradientPtr doesn't seem to be used in this function. Can this be
> removed, or am I missing something?
Answering on openbabel-devel
No, this object member variable is used by other
