On May 3, 2007, at 11:17 PM, Bob Hanson wrote:
>
> with
>
> dataFormat = 0
>
> I think we would support the current default -- just whitespace, no
> columns or anything:
>
> 3.434 1.234 5.3434
> 3.4 this is ignored 3.456 6.543
>
nice.
>>
>> x = load("charges.dat")
>> set dataFormat -2
>> data "property_charge @x"
>> select myset
>> color property_charge
>>
>>
>>
> Almost. The select has to come before the data statement, like this:
>
> x = load("charges.dat")
> set dataFormat -2
> select myset
> data "property_charge @x"
> color property_charge
>
>
> Because the data statement has to create an array encompassing the
> entire atom set (all atoms in all files), so it is there you need to
> know what atoms to skip.
>
I see; yeah, that makes sense.
>> I ran into two problems. first, I wanted to color backbone atoms by
>> property_charge, but I was building my dat file outside of Jmol.
>> trying to pre-compile an exact list of atoms was not feasible for
>> complex sets. second, once the dat file is written, it can't be used
>> for any other set of atoms. I think your idea above would be an
>> excellent refinement that would solve both of these problems.
>>
>
> Sure, I see. Then we definitely need those atom numbers in the file.
> Do you like the idea of them being the same as "atomno=" ?
>
excellent! that would work very well, I think. simple but powerful.
tim
--
Timothy Driscoll em: [EMAIL PROTECTED]
Virginia Bioinformatics Institute ph: 540-231-3007
Bioinformatics I: M-1 im: molvisions
Washington St., Blacksburg, VA 24061
04-16-07. We will not forget you.
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