That looks wonderful, Rolf.
I'll let you know after I try it.
Thanks so much!!
-Eric
On 1/13/16 2:28 PM, Rolf Huehne wrote:
> On 01/13/2016 08:22 PM, Rolf Huehne wrote:
>> On 01/13/2016 07:37 PM, Eric Martz wrote:
>>> Dear Angel (and everyone),
>>>
>>> For years I have wanted a way to find out (in javascript or in JSmol)
>>> the number of atoms (or molecular weight) of a PDB entry before
>>> attempting to load it into JSmol. But I have not known how to do this.
>>>
>>> If you know, please send me a sample of the code.
>>>
>>> When the size exceeds a threshold, I would load only alpha carbons.
>>>
>> Eric, as you might have expected, you could do it by using the PDBE API
>> that Angel used within his question.
>>
>> The following function needs as a parameter the PDB code (lower-case!)
>> and would return the combined molecular weight of all molecules.
>> It will only work for asymmetric units. (If you would build up a
>> biological unit within Jmol more information would be needed.)
>>
>> ------- Jmol function ------------------------------
>> function getPdbEntryWeight(pdbId) {
>> var weight = 0;
>>
>> if (pdbId != "") {
>> var queryUrl = "http://www.ebi.ac.uk/pdbe/api/pdb/entry/molecules/";
>> + pdbId;
>> var info = eval(load(queryUrl));
>>
>> if (info.type == "hash") {
>> for (var entity in info[pdbId]) {
>> var currentWeight = entity..weight;
>> if (currentWeight != "") {
>> weight = weight + currentWeight;
>> }
>> }
>> }
>> }
>>
>> return weight;
>> }
>>
>> ----- Example code ---------------
>> weight = getPdbEntry("1deh");
>> print weight;
>>
>> ------Example output -------------
>> 40749.875
>> ----------------------------------
>>
> Sorry, I forgot the 'Weight' in the example function call':
>
> weight = getPdbEntryWeight("1deh");
>
> Regards,
> Rolf
>
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