[Jmol-developers] Jmol math

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

I've spent some time this weekend updating 
http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm and 
http://chemapps.stolaf.edu/jmol/docs/?ver=11.4#variables

In particular, check out the documentation on variables. It is now much 
more extensive.

While doing that I found some math bugs in Jmol -- mostly very esoteric 
stuff, but some possibly relevant business as well. Nico, Jmol 11.3.41 
is ready to roll.

I set up a test script that runs through every possible combination of 
operation in Jmol, checking the type of the result. You can see the 
output at http://chemapps.stolaf.edu/jmol/docs/misc/operations.txt

Mostly what this shows is that the math works. I realize that the mixing 
of variable types is a rat's nest. I'm hoping that the description in 
the documentation is satisfactory, but I realize there is no simple 
solution to doing this right. Mostly we just have to have ways of doing 
what we imagine one might want to do and not have it so difficult that 
the above-average user can't figure it out.

If anyone feels the rules should be different, now's the time to express 
that opinion, before these rules become part of Jmol 11.4.

Rules I think ARE important:

Adding something to a string should result in a string:

 x = "the number is " + y

Adding a string to a number should do a natural conversion:

 x = 5.3 + "4.6"    # x = 9.9

(Because we don't have explicit type conversions.)

Simple integer math should stay integer; involving decimals should 
result in decimals.

 x = 5/2     # x = 2
 x = 5/2.0   # x = 2.5

Adding things to arrays should result in an array.

 x = array(1,"red",2,"blue")

 y = x + 3         # y = array(1,"red",2,"blue",3)
 y = {0 1 1} + x   # y = array({0 1 1},1,"red",2,"blue")

Doing AND, OR, or NOT on a bitset should result in a bitset:

 x = {atomno<30}
 y = {atomno>20}

 z = x AND y    # z = {atomno > 20 and atomno < 30}

I've introduced some implicit conversions that should be useful but 
might be not so obvious. Take a look at the documentation; I can add 
more examples if we need them.

Bob


-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get. 

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900