[Jmol-developers] infinite isotopes

[Bob H. <ha...@st...>]

I have an idea for supporting unlimited isotopes with no tables. Here is 
how it would work:

1. Isotopes are selected using an underscore followed by the isotope 
number and symbol:

  select _13C or _31P or _2H


2. Deuterium and tritium are special -- they can also be selected using

  select deuterium or tritium
  select _D or _T

3. Indicating no isotope selects for any isotope, explicit or not:

  select carbon
  select _C

same as

  select _12C or _13C or _14C

(So far, this is precisely what I have implemented)


What's interesting is that these "predefined variables" are loaded just 
after the file is loaded. So one could just look in, say, auxiliaryInfo, 
and find a table that shows what few isotopes are explicit in the file. 
Then Jmol could construct whatever _nnXX tags it needs just for that 
file. In this way, we don't need any table for isotopes.

What about color? Could that be done automatically? I think so. Except 
for H/D/T, which are hardwired, here's my suggestion: Anytime an isotope 
is indicated, we take the element's color and darken it a bit, keeping 
the same ratio of RGB. Explicitly labeled 12C would be slightly darker 
than unlabeled C; 13C would be a bit darker still.

Should I experiment with this idea?

Bob





D and T can be selected using _D and _T