Nico: While this could be generallizable, right now we only have a way
of designating the isotopes "D" and "T" -- no other isotopes have their
own elemental symbols. If you know of file formats that designate
isotopes in some reasonable way, say _13C, perhaps, we could perhaps do
that as well. The infrastructure is all there now for that. If we add
more, we would want to take a quick look at this code anyway.
Aside -- anyone: Can you think of any good reason NOT to add support for
element symbols?
select _C or _N
same as
select carbon or nitrogen
? It seems to me this would be useful and very simple to institute.
Bob
Nicolas Vervelle wrote:
>
>
> [EMAIL PROTECTED] wrote:
>
>> + // Check atomic mass for [2H] [3H] only
>> +
>> + int targetMass = patternAtom.getAtomicMass();
>> + if (n == 1 && targetMass > 0) {
>> + System.out.println(targetMass + " patternmatcher");
>> + int atomMass = atom.getIsotopeNumber();
>> + // allow Jmol H to match H or [1H]
>> + if (atomMass != targetMass && (atomMass != 0 || targetMass != 1))
>> + return;
>> }
>>
>>
>
>
> Why restricting the test to hydrogen (n=1) isotopes ?
> It should work for every isotope.
> Maybe the readers are only supporting hydrogen isotopes, but if some
> time we add other isotopes, this part will work with no modification.
>
> I would have coded:
> if (targetMass > 0) {
> int atomMass = atom.getIsotopeNumber();
> if (atomMass != targetMass && atomMass != 0)
> return;
> }
>
> Nico
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