Hi,
Am 30.03.2013 um 17:37 schrieb Eric Martz:
> Seems to work perfectly! I never would have figured that out myself!
> Thanks, Alex!
>
> How about the number of atoms per residue/group?
> Anything more elegant than
>
> print {nhw}.groupindex.all.count / {nhw}.groupindex.all.count().length
>
It is already in the array which .count() returns:
{nhw}.groupindex.all.count()
gives you an array of length n by 2. Lets access the first element.
{nhw}.groupindex.all.count()[1]
which gives you an array of length 2. The first element is a groupindex and the
second element is the number of times this groupindex occurs. To access the
second element do:
( {nhw}.groupindex.all.count()[1] )[2]
you need the () parenthesis because double [] parentheses have a range select
meaning in Jmolscript e.g. array[1][4] return element 1 to 4 of the array
Best
Alex
> ???
>
> Eric
>
> At 3/29/13, Alexander Rose wrote:
>> Hi,
>>
>> A while ago I came up with this:
>>
>> print {nhw}.groupindex.all.count().length
>>
>> It is also very fast. Much faster then using a for loop in Jmolscript.
>>
>>
>> Best
>> Alex
>>
>> Am 29.03.2013 um 18:39 schrieb Eric Martz:
>>
>>> I have been enjoying jmolEvaluate, e.g.
>>> jmolEvaluate("{mse.ca}.count") to get the number of selenomethionines
>>> in the model.
>>>
>>> What is a general method to get the number of groups/copies of a
>>> group (e.g. ligand molecule)? Not the number of atoms, but the number
>>> of groups? For example, 4b14 has 3 copies of a ligand molecule
>>> designated NHW (2-oxopentadecyl-CoA).
>>>
>>> print {nhw}.count
>>>
>>> gives 192 atoms. How do I generate a report that there are 3 copies of NHW?
>>>
>>> Thanks, Eric
>>>
>>>
>>>
>
>
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