Patches item #2841139, was opened at 2009-08-20 09:41 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379135&aid=2841139&group_id=23629
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: File IO Group: None Status: Open Priority: 5 Private: No Submitted By: Joerg Meyer (j-meyer) Assigned to: Nobody/Anonymous (nobody) Summary: file reader for CASTEP and AIMS input files Initial Comment: I have added two readers for input files, which make use of the periodic boundary conditions (PBC) infrastructure of Jmol - CASTEP: http://www.castep.org (.cell files - only PBC) - FHI-aims: http://www.fhi-berlin.mpg.de/aims/ (geometry.in files - both cluster models and PBCs) Using the signed applet, the readers can be tried here http://w3.rz-berlin.mpg.de/~meyer/jmol-demo-20090819/ ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2009-08-24 11:11 Message: %BLOCK POSITIONS_ABS ang was causing a warning -- I've changed that. Please check out the 11.8.RC6 code that I have just checked in and work from that if you can now. ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2009-08-24 10:36 Message: OK, I'm onto this. Please provide some comment text with http references, for example: /** * Gaussian cube file format * * http://www.cup.uni-muenchen.de/oc/zipse/lv18099/orb_MOLDEN.html * this is good because it is source code * http://ftp.ccl.net/cca/software/SOURCES/C/scarecrow/gcube2plt.c * * http://www.nersc.gov/nusers/resources/software/apps/chemistry/gaussian/g98/00000430.htm * * distances are in Bohrs because we are reading Gaussian cube OUTPUT files * not Gaussian cube INPUT files. * * Miguel 2005 07 17 * a negative atom count means * that it is molecular orbital (MO) data * with MO data, the extra line contains the number * of orbitals and the orbital number * * these orbitals are interspersed -- all orbital values are * given together for each coordinate point. * * also used for JVXL and JVXL+ file format * */ ---------------------------------------------------------------------- Comment By: Joerg Meyer (j-meyer) Date: 2009-08-24 06:59 Message: Sorry - haven't thought about the fact that patch components against empty files cannot be conveniently extracted when trying to modify your current development version - I just wanted to have the functionality added to a stable release (which will be available from the AIMS web page quite soon). ---------------------------------------------------------------------- Comment By: Bob Hanson (hansonr) Date: 2009-08-23 00:51 Message: Please send the .java files; I have to patch these into 11.8, not 11.6. Thanks. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379135&aid=2841139&group_id=23629 ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
