Crystal Builder Toolkit

Development
1

Hi all,

I just pushed an initial version of a Crystal Builder Toolkit
extension to gerrit. It still has some rough edges, but if anyone
would like to try it out and make feature requests / bug reports,
that’d be great. I still have some big plans for this extension that
have not been implemented yet (spacegroup perception via spglib, for
one…), and I’m happy to hear further requests from interested users.

Eventually I would like to replace (or absorb?) both the super cell
builder and unit cell extension with this. The “Tools” menu is there
to be extended – adding new (simple) functionality should only take a
few minutes.

The patch is here, and will probably be amended a few more times this weekend:

http://review.source.kitware.com/#change,1003

Current features:

  • Set/display cell dimensions as lengths/angles
  • Set/display cell dimensions as matrix
  • Set/display either fractional or cartesian coodinates
  • Set spacegroup
  • Fill unit cell using spacegroup symmetry
  • Matrix can be displayed as either cartesian or fractional matrix
  • Matrix can be displayed / modified as either row or column vectors
  • Support for working in different length units (currently angstrom and bohr)
  • Support for working in different angle units (currently degree and radian)
  • Wrap atoms into cell
  • Select whether fractional or cartesian atomic coordinates are
    preserved when the cell is modified

Screenshot attached. Enjoy!

Dave

2

Did I send this previous? Evidently not…

The builder looks great and I think it’ll be good to merge some of the features in the unit cell and supercell tools. I already mentioned that some people have asked for a simple crystal library (metals, oxides, etc.)

CrystalMaker and Diamond have some interesting ideas, some of which are on the wiki (e.g., CrystalMaker’s cool “space group browser”)
http://avogadro.openmolecules.net/wiki/CrystalMaker

I just pushed an initial version of a Crystal Builder Toolkit
extension to gerrit.

Is there a reason you pushed to 1.0 rather than master?

Eventually I would like to replace (or absorb?) both the super cell
builder and unit cell extension with this. The “Tools” menu is there
to be extended – adding new (simple) functionality should only take a
few minutes.

My concern is how this will work on Mac – dialog windows don’t have menus like this.

-Geoff

3

24.02.2011, 21:30, “Geoffrey Hutchison” geoff.hutchison@gmail.com:

Did I send this previous? Evidently not…

The builder looks great and I think it’ll be good to merge some of the features in the unit cell and supercell tools. I already mentioned that some people have asked for a simple crystal library (metals, oxides, etc.)

CrystalMaker and Diamond have some interesting ideas, some of which are on the wiki (e.g., CrystalMaker’s cool “space group browser”)
http://avogadro.openmolecules.net/wiki/CrystalMaker

I just pushed an initial version of a Crystal Builder Toolkit
extension to gerrit.

Is there a reason you pushed to 1.0 rather than master?

I think it should be pushed to master because of new untested code, UI strings, etc.

But I think it would be ok to backport new extensions to stable branch after their
release in 1.1.x, if no bugs reported.

Eventually I would like to replace (or absorb?) both the super cell
builder and unit cell extension with this. The “Tools” menu is there
to be extended – adding new (simple) functionality should only take a
few minutes.

My concern is how this will work on Mac – dialog windows don’t have menus like this.

In this case I expect that dialog will get separate menu bar, and global menu will belong to
MainWindow.

http://doc.qt.nokia.com/4.7-snapshot/qmenubar.html#qmenubar-on-mac-os-x

–
Regards,
Konstantin

4

On Thu, Feb 24, 2011 at 1:30 PM, Geoffrey Hutchison
geoff.hutchison@gmail.com wrote:

Did I send this previous? Evidently not…

The builder looks great and I think it’ll be good to merge some of the features in the unit cell and supercell tools. I already mentioned that some people have asked for a simple crystal library (metals, oxides, etc.)

CrystalMaker and Diamond have some interesting ideas, some of which are on the wiki (e.g., CrystalMaker’s cool “space group browser”)
http://avogadro.openmolecules.net/wiki/CrystalMaker

Cool idea – I can definitely add something similar soon. The current
spacegroup selection method (one massive combobox list) is pretty
clunky.

Is there a reason you pushed to 1.0 rather than master?

I know a lot of people who have asked for something like this, and if
possible I’d like to have it included in 1.0.x releases. If this is
not possible, no biggie. At the very least I want to make sure that
the patch compiles against 1.0 in case anyone wants it. I can just put
up some binaries built against 1.0 if this needs to go into master.

Eventually I would like to replace (or absorb?) both the super cell
builder and unit cell extension with this. The “Tools” menu is there
to be extended – adding new (simple) functionality should only take a
few minutes.

My concern is how this will work on Mac – dialog windows don’t have menus like this.

Hrm, good point. Can you test this for me and see if it’s usable? If I
need to #ifdef an alternate menu GUI for mac it won’t be too much
trouble.

Dave

5

On Thu, Feb 24, 2011 at 2:22 PM, David Lonie loniedavid@gmail.com wrote:

Is there a reason you pushed to 1.0 rather than master?

I know a lot of people who have asked for something like this, and if
possible I’d like to have it included in 1.0.x releases. If this is
not possible, no biggie. At the very least I want to make sure that
the patch compiles against 1.0 in case anyone wants it. I can just put
up some binaries built against 1.0 if this needs to go into master.

Turns out I’m wrong about this – I’ve resubmitted for master.

Dave