Re: [Jmol-users] Draw molecular HOMO

2008-01-10 Thread Angel Herraez
ZhouXibin, you need a file that has the orbital information included. Only some formats support that. - Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything

[Jmol-users] Changing the color of the residues is very slow

2008-01-10 Thread Carles Fenollosa
Hi there, I'm using an embedded jmol for a project and it behaves quite well, especially on Windows/IE, as the JVM seems to be faster. I have a java applet which loads a PDB file cointaining a DNA sequence of about 1000 base pairs. The applet and the PDB load pretty fast (about 5 sec) and

Re: [Jmol-users] Changing the color of the residues is very slow

2008-01-10 Thread Angel Herraez
Hi Carles This sound strange indeed. I agree that it shouldn't take long. I think that maybe the 100 kB is too long for some unknown memory, stack or cache (I'm just guessing). Try cutting the script file in several pieces and see what happens when you call them one after another (either

Re: [Jmol-users] Changing the color of the residues is very slow

2008-01-10 Thread Carles Fenollosa
Ok, I did some more testing. First of all, now I've run all tests with the jmol app, not the applet. Then I tested the following: -Paint 500 bps with a script like the one I pasted on my last email -Loading the full script at once: 17 seconds -Splitting the script each 100

[Jmol-users] Lost with Editing the source codes of Jmol

2008-01-10 Thread Mikeno Chua
hi everyone im a student which is very new to applet, and is currently working on a project which allows different user to have a mass chat on a website with Jmol integrated in it,and everyone who joined into this chat will be able to have a same view as the host, i edited some of the source

Re: [Jmol-users] Changing the color of the residues is very slow

2008-01-10 Thread Angel Herraez
It's great you solved it, Carles Anyway, I think that the developers should keep an eye on the 'select' command, it is quite slow for the overall speed of jmol I suspect that Jmol may be doing this: select C1, N2, C3, O4, N5, C6, N7, C8, C9, C10, N11, C12, O13, N14, C15, O16, C17, C18,

Re: [Jmol-users] Lost with Editing the source codes of Jmol

2008-01-10 Thread Angel Herraez
Hi Mike, and welcome to Jmol im a studentwhich is very new to applet, and iscurrently working on a project which allows different user to have a mass chat on a websitewith Jmol integrated in it, and everyone who joined into this chat will be able to have a same view as the host, This

Re: [Jmol-users] Changing the color of the residues is very slow

2008-01-10 Thread Carles Fenollosa
Thanks! That kind of solves the issue. It isn't lighting fast, but I've come down to 12 seconds in order to paint 2000 bps, which is an impressive improvement over the previous 8+ minutes. Anyway, I think that the developers should keep an eye on the 'select' command, it is quite slow for

Re: [Jmol-users] Lost with Editing the source codes of Jmol

2008-01-10 Thread Angel Herraez
El 10 Jan 2008 a las 23:38, Mikeno Chua escribió: I had tried doing this too, but it seems like theres a problem with exporting the stuff i edited into a jar file and this is one problem im trying to solve, ori should say, anyway tat i could getit working.. =) I can't help there, sorry.

Re: [Jmol-users] announcing Jmol handbook - in English

2008-01-10 Thread Angel Herraez
David, there was no attachment intended. I was out of home, so it must have been some trick of the webmail client or server. This was the (simple) message: .. Hello to all Jmol users, happy Christmas holidays and best wishes for the coming year! Well, technical problems delayed

Re: [Jmol-users] announcing Jmol handbook - in English

2008-01-10 Thread David Leader
Angel posted the following last month, and on my digest it appear as follows: Message: 8 Date: Fri, 28 Dec 2007 17:39:36 +0100 From: Angel Herraez [EMAIL PROTECTED] Subject: [Jmol-users] announcing Jmol handbook - in English To: jmol-users@lists.sourceforge.net Message-ID: [EMAIL PROTECTED]

Re: [Jmol-users] Lost with Editing the source codes of Jmol

2008-01-10 Thread Mikeno Chua
Thank you =) ^^ So, you have a modified application jar that works and a modified applet that does not? The Jmol.js is set for using the standard JmolApplet files, I'm not sure if it will load yours properly. If your applet is in a single jar file, try to use it in this way:

Re: [Jmol-users] Draw molecular HOMO

2008-01-10 Thread ZhouXibin
Hi Angel: I try both the .cub file and .out file from GW03. Also downloaded .out file from some database. I would appreciate if you can send me a tested input file for JMOL to draw MO, or point out to me where I can download them. I prefer Gaussian format. Thanks Xibin

Re: [Jmol-users] Draw molecular HOMO

2008-01-10 Thread Angel Herráez
Hi Xibin I really have no experience with orbitals, but there is a set of test files within Jmol project. The URL is http://jmol.svn.sourceforge.net/viewvc/jmol/trunk/Jmol-datafiles/ You can also download a copy for testing from Bob's pages demonstrating the MO command:

[Jmol-users] How to align more than two protein structures

2008-01-10 Thread Justin JEONG
Hello everyone! I now am trying to display 3 proteins in a figures. For example, I have 3 proteins, 1XBL.pdb, 1DKG.pdb, and 1DKX.pdb. What I want to do is I want to display this 3 protein structures at same time, and some residues are combinded together such that for 1XBL there are 5