Hi list, I think most of you have given up reviewing the crystal builder extension since I just kept pushing updates. Sorry about that -- I kept adding more features before old ones were accepted and didn't want to flood the review board with changes that depended on unaccepted, volatile code.
I've now added all the features I can think of to the builder, and I'll stop constantly pushing updates, I promise ;-) The extension has been renamed to just "Crystallography Extension" and the interface has been redesigned for a more seamless experience. The editors are now dockable (which is great for small screens that can't handle multiple windows easily), there is no main dialog window, and all features are now directly available through the main Avogadro window. I've written a blog post with some screenshots here: http://davidlonie.blogspot.com/2011/03/new-avogadro-crystallography-extension.html The new feature list: Coordinate / cell editing: * Customizable docking editors allow direct editing of: ** Cell parameters a, b, c, alpha, beta, and gamma ** The cell matrix, as either row or column vectors ** The atomic coordinates, in either cartesian or fractional units * Customizable unit display: ** All lengths (parameters, cell matrix, cartesian coordinates) can be displayed in Angstrom or Bohr ** All angles can be displayed in degree or radian * Immediate feedback on invalid entry: Text turns red when an invalid entry is made * Plain text entry -- perfect for copy/pasting to/from input/output files. Tools: * Add / Remove unit cell * Symmetry tools: ** Detect spacegroup ** Manually set spacegroup ** Symmetrize cell and coordinates to detected space group ** Fill unit cell using a few atoms and the current space group's symmetry operations * Structure reductions: ** Reduce to primitive cell ** Reduce to Niggli cell * Option to preserve either cartesian or fractional coordinates when the cell is modified * Display fractionalization matrix * Import POSCAR style data from clipboard (more formats to come) * Copy POSCAR to clipboard (handled through regular Avogadro copy function) * On-screen display of crystallographic properties: ** Lattice type ** Space group ** Cell Volume * Translate ("wrap") atoms to lie inside unit cell * Rotate to standard orientation (i.e. A along x, B in x,y plane) * Scale cell to a specified volume (isotropic scaling) So check it out and try to break it if you have time, and your reviews won't get buried in patches this time :-P Dave ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
