Let me be a bit more specific. I have implemented vibrations using an xyz file, but since this does not contain the crystal lattice information cell repeats have to be done ahead of time. What I would like to do is for a crystal (cif, Wien2k, other) add vibrations (probably with a script) and then display these using "standard" tools for repeating the unit cell etc, with the vibrations obeying the appropriate symmetry and translational operations.
When I attempted to do this it looked like this is not currently supported (the vibrations button was inactive) although I might not have done it correctly and I don't think I used the console. N.B., there are some issues with the vibrations having a lower symmetry than the unit cell so strictly speaking the cell should have P1 symmetry. Walk before run; are vibrations active for crystals. N.N.B., an alternative would be to be able to add crystalline repeat information to an xyz format. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering to study the structure of matter. ------------------------------------------------------------------------------ Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT is a gathering of tech-side developers & brand creativity professionals. Meet the minds behind Google Creative Lab, Visual Complexity, Processing, & iPhoneDevCamp asthey present alongside digital heavyweights like Barbarian Group, R/GA, & Big Spaceship. http://www.creativitycat.com _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
