> Miguel, is this the sort of thing you are talking about > wanting to be able to do in Jmol? > > From something like this: > > 4.910 4.910 5.402 > 90.000 90.000 120.000 > SPGR =154 P 32 2 1 OPT = 1 > 1 Si1 0.48078 0.48078 0.00000 > 2 O2 0.15018 0.41459 0.11650 > > going to something like the first model at > > http://www.stolaf.edu/people/hansonr/mo/acs2001/models.htm
Be advised that we got an 'ArrayIndexOutOfBoundsException' in Normix3D the first time that I followed this link You asked if this is the kind of thing that I want to be able to do ... I think so ... but this seems to be a much fancier version of what I was thinking. I was thinking something more like ... start with 1 NaCl and grow a 4x4x4 crystal. But I assume that the ideas are the same. > ? (That model is, in fact, derived from the above data, but not using > Jmol.) > > If so, we'll need to design a syntax for describing how many unit cells to > include and in what direction. Yes >From an implementation perspective, my thought was that you started with a model, you applied the 'crystal 3 3 3 <otherParameters>' command ... and you created a new model. But I only have an extremely simplistic view of what functionality is required/desired. > Q: Does Jmol read cssr file formats? > http://www.chem.cmu.edu/courses/09-560/docs/msi/modenv/D_Files.html#944777 No > I'm not sure how prevelent those are anymore. > > I must say, it fascinates me that two coordinates and > an understanding of the crystallographic parameters > can generate so "complex" a structure. Agreed. Miguel ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid0944&bid$1720&dat1642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
