Thanks for the prompt response. I do not know how to set up a DATA command
or create an array - and in the latter case, how do I know what order {*}
will put the atoms in so that I can order the values in the array in the
'correct' order?
A brief example would be most helpful.
Regards
Howard
------------------------------
Howard Feldman
Research Scientist
Chemical Computing Group Inc.
T.(514)393-1055 x144 | F.(514)874-9538
hfeld...@chemcomp.com | www.chemcomp.com
On 15/08/12 01:29 PM, Robert Hanson wrote:
> set up a DATA command for atom properties or put them in an array X
> and just issue
>
> {*}.partialCharge = X
>
> On Wed, Aug 15, 2012 at 10:47 AM, Howard Feldman<feld...@chemcomp.com> wrote:
>> Hi,
>>
>> I have a jmol script in which I want to set a value from [0, 1] for every
>> atom, to be used exclusively for atom coloring. I know which value is
>> assigned to each atom (obviously) and decided to store the values as
>> 'partialCharge' and then color by that, since I don't think it is used for
>> anything else. However when there are thousands of atoms, this can be quite
>> slow - several seconds - to execute the several thousand
>> {[ALA]32:A.N}.partialCharge=0.95; type commands.
>>
>> My question is, is there a better way to do this? Would it be any faster to
>> load them into an array and set them all at once somehow? Which scripting
>> commands would I use and how would I map the values to the atoms they belong
>> to in this case?
>>
>> If any more details are required let me know. Hope someone can advise.
>>
>> Regards,
>> Howard
>>
>> --
>> ------------------------------
>> Howard Feldman
>> Research Scientist
>> Chemical Computing Group Inc.
>> T.(514)393-1055 x144 | F.(514)874-9538
>> hfeld...@chemcomp.com | www.chemcomp.com
>>
>>
>>
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