now implemented:
measure (xxx) (yyy) "%a1 --- %v %u --- %a2"
new format codes just for measurements:
%_ measurement number, starting with 1
%v measurement value; can be set using %n.mv as for labels
%u measurement units
extension of label format codes:
%?1 %?2 %?3 %?4
where ? is one of the letters allowed for labels. For example:
measure (atomno=3) (atomno=4) "#%_: %a1 -- %v %u -- %a2"
would report, perhaps:
#2: C3 -- 120 pm -- C2
set measure pm; measure (atomno=3) (atomno=5) "distance = %0.0v"
would report:
distance = 120
Used by itself, it changes all current measurements.
measure "#%_: %v"
Used with an empty string, it resets all labels to the defaults
measure ""
which can be set using
set defaultDistanceLabel "distance: %v %u"
set defaultAngleLabel "angle: %v %u"
set defaultTorsionLabel "torsion: %v %u"
. These then apply for all FUTURE measurements.
One more thing, really for the serializer. you can now select specific
measurements:
select measure ({0:3})
color measure red
measure "%a1-%a2: %v %u"
This is the bitset syntax also available now for bonds. To reset the set
to "all measures" just do another measurement or use:
select measures ({})
Bob
peter murray-rust wrote:
>
> I have another request of Jmol - which may already be straightforward.
> Sam and I have been working on a molecular builder which works on
> fragments. Here are some examples:
> http://cml.cvs.sourceforge.net/cml/jumbo53/src/org/xmlcml/cml/tools/test/examples/molecules/geom1/
>
>
> They are normal CML molecules, with some atoms of type R and with
> named torsions which can be se if required (see gly.xml - which has R
> groups and two named torsions. It would be nice to be able to display
> the labelled torsions (phi and psi).
>
>
>
>> Bob
>
>
> Peter Murray-Rust
> Unilever Centre for Molecular Sciences Informatics
> University of Cambridge,
> Lensfield Road, Cambridge CB2 1EW, UK
> +44-1223-763069
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