Bob,
This problem of selecting molecules in the unit cell is a general
problem - I would like the user to be able to interactively build up the
packing diagram (of any compound) based on, e.g., hydrogen bonding like I
did using a big PDB file in :
http://macxray.chem
On Tue, October 3, 2006 12:40 pm, Bob Hanson wrote:
> Ah, I see. If they do not cross cell boundaries, you could
>
> select cell=566 and
>
> for example. Or, if not, and they are all connected as a single organic
> molecule, you could:
>
> select within(molecule,cell=566 and symop = 1)
>
> "si
Philip, Bob,
It is an unfortunate fact of life that some (many?) CIF parsers rely to
some degree on an assumed ordering of dataitems in the CIF. Even the
cif-checking software that does structure checking at the IUCr breaks in
this regard! The only way to not have this problem is if the CIF is par
- Original Message -
From: Bob Hanson <[EMAIL PROTECTED]>
> Just move that atom type block up in front of the atom coordinates.
> I
> know, probably shouldn't have to worry about this.
Yes, that makes it work!!
Thanks,
Phil Barak
Just move that atom type block up in front of the atom coordinates. I
know, probably shouldn't have to worry about this.
Bob
Phillip Barak wrote:
>From: Bob Hanson <[EMAIL PROTECTED]>
>
>
>>Quick fix:
>>
>>change your designation
>>
>>_atom_site_label
>>
>>to
>>
>>_atom_site_type_symbol
>
Ah, I see. If they do not cross cell boundaries, you could
select cell=566 and
for example. Or, if not, and they are all connected as a single organic
molecule, you could:
select within(molecule,cell=566 and symop = 1)
"site" is crystallographic site, so that might also be useful.
I don'
From: Bob Hanson <[EMAIL PROTECTED]>
>
> Quick fix:
>
> change your designation
>
> _atom_site_label
>
> to
>
> _atom_site_type_symbol
I see how the fields didn't match before. At your suggestion, I modified
as (below). With 'spacefill IONIC', the ionic radius for calcium seems
right but carb
Bob,
The difficulty I have in selecting molecules in the unit cell is
that I would like to be able to, e.g., select the molecule produced by the
symmetry operation X, 1/2-Y, 1/2+Z and THEN select the one produced by 1+X,
1/2-Y, 1/2+Z, which is the same symmetry operation, just transla
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