Re: [Jmol-developers] definition of center of a molecule

[mth <mt...@mt...>]

> I am also thinking of other schemes:
>
> *ask the user to pick an atom which will be the center of rotation.
Very good idea. User makes a selection and then defines it to be the
center of rotation. If more than one atom is selected then the center of
the selected atoms becomes the center of rotation. This would allow you t=
o
rotate about the center of an aromatic ring.

> *ask the user to enter a coordinate.
The low level implementation of this would be easy. The challenge would b=
e
to present a decent user interface.

>>
>> As I write this, I realize that these points would also change
>> depending upon the orientation of the atoms in the file.
>>
>> So maybe it doesn't matter. What do you think?
>
> Maybe we should add a new dialog with this features:
Yes.
Or perhaps we may be able to accomplish the same thing with a few
additions to the menus. That may be simpler ... both to implement and to
use.
>
> -select a rotation scheme
> -fine rotations: do a rotation of x degree about a given axis (x, y, z
> or user input).
I plan on implementing the low-level part of this as part of general
rasmol script support. (In fact, I think that the ability to do this
already exists under scripts ... one of the few script commands that does
exist.)
>
> From the abinit workshop I know that users are very interested in that
> kind of feature.
Good.
>
> Fabian
>
>>
>> Miguel
>>
>>
>>
>>
>>
>>
>>
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> --
>
>
> **********
> Fabian Dortu
>
> Phone   : 32-475-599268
> e-mail : Fab...@wa...
> ***********************************************


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