#191 bonds ID numbers

[berlin]

it would very nice if it could tell us the definition of bond ID numbers.

I want to use the bond ID numbers to set the color of each bonds.
But can not make sure of the bond ID numbers is represent which bonds.
So I can not continue my work.

Example:
the *.spt file can set up the color of bonds like this:

select BONDS ({0:100});
color bonds opaque [0,200,0];
select BONDS ({101});
color bonds opaque [200,100,0];

[Egon Willighagen]

berlin222, thanx for posting here. Got your email, but my reply was bounced.

[Egon Willighagen]

BTW, Robert replied on the developers ML:

"You most easily select bonds using:

x = {atomno=1 or atomno=2}.bonds

or the like."

[berlin]

egonw, thanks you very much.
I can't get your email may due to the server of "yahoo.com.cn" have some trouble. maybe, the email of "berlin222012@gmail.com" would get your email.

do you mean can select and color bonds by:
"
select bonds ({{atomno=1 or atomno=2}.bonds});
color bonds opaque [0,200,0];
"
but it does not work.
may you help more!
thanx!

[Bob Hanson]

almost. You need to surround that math expression with @{ }

select bonds @{ {atomno=1 or atomno=2}.bonds }

color bonds opaque [0,200,0]

[berlin]

thanks you all!
"select bonds @{ {atomno=1 or atomno=2}.bonds }" is not work too.

But, I got the way:
"
select ({2 3});
color bonds opaque [0,200,0];
"
select the bond of atom 2 and 3, and set its color.

[Bob Hanson]

Ah, yes, that has been there forever. Your initial question was about bond identifiers and the BONDS command, but what you were really asking was "How can I color specific bonds specific colors."

select bonds @{ {atomno=1 or atomno=2}.bonds }

has worked since at least version 11.1. I forgot to ask, what version are you using? Here is an example from 12.2:

load $caffeine
select bonds @{ {atomno=1 or atomno=2}.bonds }
color bonds yellow

[berlin]

I am using the version 12.2.0,
select and set bonds in function _setModelState of "*.spt" files.