On Wed, Mar 3, 2010 at 2:04 PM, Geoffrey Hutchison
wrote:
>> Note that this could potentially break programs that use
>> GetOrthoMatrix and GetFractionalMatrix to convert between cartesian
>> and fractional coordinates, since the ortho and fractional matrices
>> may be rotated from the cartesian c
Hi again all,
I've just committed the rewrite of OBUnitCell, and I've attached a
copy of the diff below. I went with Vincent's idea of an orientation
matrix so that files like the POSCAR I sent earlier will work
correctly.
Note that this could potentially break programs that use
GetOrthoMatrix an
On Wed, Mar 3, 2010 at 4:33 AM, Vincent Favre-Nicolin
wrote:
>> See the attached POSCAR and POTCAR. When opened in Avogadro, the cell
>> is displayed as shown in the screenshot. The atoms are given in
>> fractional coordinates -- there should not be any outside the cell! At
>> a glance, it seems A
Hi,
> See the attached POSCAR and POTCAR. When opened in Avogadro, the cell
> is displayed as shown in the screenshot. The atoms are given in
> fractional coordinates -- there should not be any outside the cell! At
> a glance, it seems Avogadro is calling GetCellVectors, which
> constructs
On Tue, Mar 2, 2010 at 4:26 PM, Tim Vandermeersch
wrote:
> This doesn't change the API (removing a function changes API though).
> It only breaks ABI compatibility. However, if you plan to rewrite
> large portions, a new class with new API might be better?
I think it's best to just fix this imple
> Is there some method to this that I'm missing? Would anyone object to
> the change I propose?
The main requirement is that you don't remove API. Otherwise, I think we'd all
be happy to see improvements.
Cheers,
-Geoff
On Mar 2, 2010, at 4:21 PM, David Lonie wrote:
> Would changing protected variables be considered breaking API? I want
> to get rid of the _a etc, _alpha etc, _v1 etc and just replace them
> all with matrix3x3 _m.
That would break ABI (so Avogadro would be unhappy), but in OB, that's OK.
Simila
Hi,
On Tue, Mar 2, 2010 at 10:21 PM, David Lonie wrote:
> On Tue, Mar 2, 2010 at 4:16 PM, Geoffrey Hutchison
> wrote:
>>> Is there some method to this that I'm missing? Would anyone object to
>>> the change I propose?
>>
>> The main requirement is that you don't remove API. Otherwise, I think we
On Tue, Mar 2, 2010 at 4:16 PM, Geoffrey Hutchison
wrote:
>> Is there some method to this that I'm missing? Would anyone object to
>> the change I propose?
>
> The main requirement is that you don't remove API. Otherwise, I think we'd
> all be happy to see improvements.
Ok -- I will probably rem
