Egon,this uses CML1 elements but is not the default CML1 way of specifying this. We would like to gently deprecate the floatArray and similar constructs from CML1 so if you are developing new applications we suggest you use CML2 as below
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>
There have been requests for the support of lattice vectors in CML. We are sympathetic to this and will include them in an evolving language CMLCM (condensed matter).
Some, but not all, of the face-centered positions are translated to the other side of the unit cell.
We have had some discussion on this list as to how to specify the range of expansion and display of symmetry-related components. Note that CML can hold the symmetry operators (normally as 3*4 matrices). It is assumed that the centering is included explicitly in these - the use of the symbols PIRHFABC is not supported in CML..
P.
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