First of all, thanks for getting Jmol-8 out so quickly. I certainly understand how hard it can be to find time to do programming, and am grateful that you were able to address my questions as quickly as you did. Thanks.
Let me preface my comments by saying that the CML support in Jmol already meets most of my needs, so none of these problems is urgent for me. I've also downloaded a copy of the source, and will try and track down these problems myself.
I've noticed a few minor bugs in the CML functionality. First, for some reason, when I convert from inputting the unit cell as three <floatArray> sections to six <scalar> sections, not all of the periodic images of the atoms are included. I attach two examples of Si. The first, si_diamond.cml, has the old (CML1) way of specifying the unit cell:
<crystal> <floatArray convention="PMP" title="a" >5.100 0 0</floatArray> <floatArray convention="PMP" title="b" >0 5.100 0</floatArray> <floatArray convention="PMP" title="c" >0 0 5.100</floatArray> </crystal>
The second, si_abc.cml, has the CML2 way of specifying the unit cell:
<crystal>
<scalar title="a">5.1</scalar>
<scalar title="b">5.1</scalar>
<scalar title="c">5.1</scalar>
<scalar title="alpha">90</scalar>
<scalar title="beta">90</scalar>
<scalar title="gamma">90</scalar>
</crystal>Some, but not all, of the face-centered positions are translated to the other side of the unit cell.
Thanks for any help you can offer.
Rick Muller [EMAIL PROTECTED]
si_diamond.cml
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