> Dear jmol experts, > I've encountered a scaling issue while converting surface > grid files from one program format to another. It appears to be the > difference between units of Bohr and Angstroms. Which does Jmol > expect, or does it check some how?
Jmol's isosurface support was for Gaussian .cube files. URL is at http://astronomy.swin.edu.au/~pbourke/dataformats/cube/index.html It says: "If the sign of the number of voxels in a dimension is positive then the units are Angstroms, if negative then Bohr." ** 2 minutes later ** This is certainly the document that I looked at when I implemented the isosurface code, but a quick review of the code seems to indicated that I may not have implemented this properly. In particular, the current implementation looks like it is always converting scaling by ANGSTROMS_PER_BOHR, rather than doing so only when the count is negative. So, this may be a bug. Sorry, I can't look into this any deeper at this time. Miguel _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
