Re: [Jmol-users] MolProbity USER lines baffle Jmol

2015-02-11 Thread Angel Herráez
Eric, this may be caused for a failure by Jmol to recognise the file as a pdb format (I know it reads several lines is search of some tokens) Apart from other corrective actions in the file parser, you can try to force it with load pdb::yourfile.pdb and see if that's the issue --

Re: [Jmol-users] problem with configurations (AltLoc)

2015-02-10 Thread Angel Herráez
sorry... fixed in January? but broken in February! On 10 Feb 2015 at 17:14, Robert Hanson wrote: > That's fixed. > JmolVersion="14.3.12_2015.01.27" > > bug fix: configuration 1 broken > bug fix: display configuration=1 broken (in Jmol 12.0, 2011) > > On

[Jmol-users] problem with configurations (AltLoc)

2015-02-10 Thread Angel Herráez
Jmol 14.3.12_2015.02.24 load =3o8m has 3 configurations: A, B, C as displayed in the pop-up menu However, selecting any of them in the menu locks Jmol (unresponsive to mouse action) -- Dive into the World of Parallel Pro

Re: [Jmol-users] Windows help for an ignorant Mac user

2015-02-06 Thread Angel Herráez
Hi Jeff That sounds like someone installed WinRAR in those computers, and the program appropriated itself of association to the jar extension (which I find rather silly; jar files are indeed zipped files, but not intended to be unzipped) I've seen this occasionally. I think the solution is to

Re: [Jmol-users] No JSmol menu in FirstGlance

2015-02-04 Thread Angel Herráez
Sorry, Rolf > > > >> If I 'right-click' near the bottom of JSmol most of the popup menu is > >> clipped of. > > > > I see. > > But what would you expect? If when you click, the right panel gets a > > scrollbar, the Jmol panel would go up, off-screen when you scroll > > down > > > I don't understan

Re: [Jmol-users] No JSmol menu in FirstGlance

2015-02-04 Thread Angel Herráez
Rolf, > If I 'right-click' near the bottom of JSmol most of the popup menu is > clipped of. I see. But what would you expect? If when you click, the right panel gets a scrollbar, the Jmol panel would go up, off-screen when you scroll down > Only after reducing the size of the JSmol window to

Re: [Jmol-users] No JSmol menu in FirstGlance

2015-02-04 Thread Angel Herráez
Rolf, you may be right, but 1. the css solution is much cleaner in code and smooth in behaviour; apart from window resize it responds perfectly to font size change or browser zoom setting 2. based on my past experience, the js code for resizing is rather browser-dependent and so tricky to achi

Re: [Jmol-users] No JSmol menu in FirstGlance

2015-02-04 Thread Angel Herráez
I have also seen this problem in some pages, not in others. I haven't been able to track it down (lack of time). Although the correct HTML5 header is what Bob showed, I doubt the html doctype line will have an effect on this problem; the browsers are very forgiving with that. I rather suspect

Re: [Jmol-users] Amino Acid Mutation Is Finally in Jmol

2015-01-30 Thread Angel Herráez
Hi Rolf > And there might also be problems displaying all at once. (I havn't > worked with 'altloc' yet so I am not sure about this.) I'm quite sure that may be easily controlled, but you are right on the other points. > > As far as I know 'altloc' is only suitable for different positions of

Re: [Jmol-users] Amino Acid Mutation Is Finally in Jmol

2015-01-30 Thread Angel Herráez
Rolf, wouldn't the idea of "alternate (PDB format's "altLoc") be better suited to this mutations than adding them in a new model? > Q: Would it be possible to add an option to the new command to add the > mutated residues as spearate models instead of changing the original model? > > We use thi

Re: [Jmol-users] Sites using Jmol/JSmol capable of loading a pdb/sdf file of one's own

2015-01-29 Thread Angel Herráez
At least in Google Drive, your (personal) URL link will not work, you need to first "share" the file to "anyone that has the link" and then copy the link for downloading as Bob pointed out, rather than the link to view the file. Otherwise, maybe other services are easier for direct links. I use

Re: [Jmol-users] Sites using Jmol/JSmol capable of loading a pdb/sdf file of one's own

2015-01-28 Thread Angel Herráez
Brenton, both of these work: http://chemapps.stolaf.edu/jmol/jmol.php?source=http://biomodel.uah.es/model5/geom/stack. pdb http://chemapps.stolaf.edu/jmol/jmol.php?source=http://dl.dropboxusercontent.com/u/711971 05/eg3122.cif but note that for the Dropbox url I am using http and not https (whi

Re: [Jmol-users] Sites using Jmol/JSmol capable of loading a pdb/sdf file of one's own

2015-01-28 Thread Angel Herráez
On 28 Jan 2015 at 14:28, Robert Hanson wrote: > http://chemapps.stolaf.edu/jmol/jsmol/simple.htm?load%20=1d66;cartoons%20only;color%20stru > cture > > Best is to just install that on your own, though. It is in JSmol.zip within > the distribution Jmol zip file. Also, Brenton, with a custom file:

Re: [Jmol-users] Sites using Jmol/JSmol capable of loading a pdb/sdf file of one's own

2015-01-28 Thread Angel Herráez
Brenton, If you are coding the page, you can insert the url in the source, in the text input box... anywhere. Or maybe you are looking for a page that is out there already and will load your file using the url parameters? I think that jmol.php may do that See http://wiki.jmol.org/index.php/

Re: [Jmol-users] Amino Acid Mutation Is Finally in Jmol

2015-01-28 Thread Angel Herráez
Bob, that sounds terrific! Many people were expecting this tool. If the results prove realistic enough, it will make for a great teaching resource. I probably do not have the time now, but will put this for testing in my to-do list Thanks for those 9 hours! ;-) buying you a handful of beers i

Re: [Jmol-users] Command aliases?

2015-01-23 Thread Angel Herráez
> Interesting idea, Angel, but typing all those parentheses and quotes? well, that's what you can have. But read more below > I had an alias capability in Protein Explorer and I loved it! Used it > constantly. I had about 100 standard aliases defined. I know I just tested, and it's a little si

Re: [Jmol-users] Command aliases?

2015-01-23 Thread Angel Herráez
Eric, not sure, but you might be able to implement this using JmolScript functions. Something like function q(x) { set antialiasdisplay @x; } function s(x) { script @x+ '.spt' } function s(x) { script @{x+ '.spt'} } then s('hiq') would expand to 'script hiq.spt' q('off')would expand to '

Re: [Jmol-users] Jmol 14.2.11 - identified 0 atoms in chain of 1qqw

2015-01-22 Thread Angel Herráez
Hi Margaret Your syntax is not right See http://chemapps.stolaf.edu/jmol/docs/#atomexpressionsrasmolbiomolecularresiduespecificati ons If you want to select chain A, you need select *:A the colon there is essential to identify chain; this may also work but it's less clear: select :A or, if y

Re: [Jmol-users] JSmol and Java issues... maybe

2015-01-21 Thread Angel Herráez
Anthony, > while the student fleet seems to be IE8.0 something! Right! IE8 = no proper HTML5 = no JSnol at all >From the icon, I'd say that's Windows 7 in those machines -- so they should be able to update IE -- many many modern pages will partially break in IE8. On WinXP, you are stuck wit

Re: [Jmol-users] JSmol and Java issues... maybe

2015-01-21 Thread Angel Herráez
jsmol/j2s Anyway, I believe that's not Anthony's cuase of problem · Dr. Angel Herráez Biochemistry and Molecular Biology, Dept. of Systems Biology, University of Alcalá E-28871 Alcalá de Henares (Madrid), Spain ---

Re: [Jmol-users] JSmol and Java issues... maybe

2015-01-21 Thread Angel Herráez
computers do have Java configured, you could be better letting Jmol-Java step in. The Java files take less space than the j2s ones and the page code is mostly the same · Dr. Angel Herráez Biochemistry and Molecular Biology, Dept. of Systems Biology, University of Alcalá E-28871 Alcalá d

Re: [Jmol-users] JSmol and Java issues... maybe

2015-01-21 Thread Angel Herráez
Otis, I don't think that "jsmol/j2s" is the same as "./j2s" and Anthony's source suggests that JSmol files are in the same folder as the page, given

Re: [Jmol-users] JSmol and Java issues... maybe

2015-01-21 Thread Angel Herráez
: false, as you will be able to see more info while loading · Dr. Angel Herráez Biochemistry and Molecular Biology, Dept. of Systems Biology, University of Alcalá E-28871 Alcalá de Henares (Madrid), Spain -- New Yea

Re: [Jmol-users] JSmol: how to put a protein's sequence into a javascript variable

2015-01-18 Thread Angel Herráez
> jmolEvaluate is available via this route (Bob???), hence my use of callbacks. I understand that Jmol.evaluateVar() is the way to go; please see: http://wiki.jmol.org/index.php/Jmol_JavaScript_Object/Functions#evaluateVar So, rewriting Eric's code, it could be (Javascript): var theSeq = Jmol.e

Re: [Jmol-users] Dashed lines between phosphor atoms?

2015-01-14 Thread Angel Herráez
Rolf, When I open the file you attached in Jmol 14.2.9 (Win7), I only see the line but it is orange. That's because P-only or CA-only files are rendered specially, i.e.. "backbone off" removes the line "spacefill only" or "spacefill -0.8" also do it --- El software de antivirus Avast ha an

Re: [Jmol-users] random error from jsmol.php in Chrome

2015-01-10 Thread Angel Herráez
Thanks for the feedback, Otis, I will investigate 1. The file is not large, 15 kB gzipped 2. I have no control on the server's settings and I know nothing about Ajax 3. The jsmol.php is there, and indeed it works part of the time. Additionally, the pdb file should be cached in the browser, as

[Jmol-users] random error from jsmol.php in Chrome

2015-01-10 Thread Angel Herráez
Dear Jmolers, We are detecting an error when using JSmol mode in Chrome (tested in several computers) in a set of pages of mine. There are 4 pages, all load the same pdb-format file which is gzipped. The issue is that, randomly, one or another of the pages throw this error in an alert box: Err

Re: [Jmol-users] Jsmol bug ?

2015-01-09 Thread Angel Herráez
Hi Franck > I have a problem with the mo command in Jsmol : when I want to show > translucent isosurface (with *mo translucent *command) the molecular > orbital is still in opaque. Not sure of your precise problem, but applying tranlucency is some times tricky. Some possible solutions you may try

Re: [Jmol-users] Jmol Site

2015-01-03 Thread Angel Herráez
Hi Darren There is some limitation in the length and complexity of the script in the url, I caanot give you details, But there are other choices you might use: 1. you can embed the script in the CML file (there are details about this in the Jmol Wiki) 2. you can maybe invoke in the url a scr

Re: [Jmol-users] jmol atom indexing

2014-12-29 Thread Angel Herráez
Jing, It may depend on the file format. My experience with crystal formats is null. This is what I know from other formats: If the file provides atom numbers (like PDB), Jmol will obey them. The atomIndex starts at zero, so it is usually atomNo minus one. Otherwise, i guess that atoms are nu

Re: [Jmol-users] Changing jmol menu option after page load

2014-12-20 Thread Angel Herráez
Chris, This is an example of the code generated by JSmol for the menu: spacefill ball & stick So it bot using the value of the options to store the scripts, that's why you approach is not working Maybe it will be easier if you create the menu yourself and attach a function that will run

Re: [Jmol-users] Missing controls using JSmol.min.nojq.js

2014-12-16 Thread Angel Herráez
João Palhoto Matos wrote: > I added jquery-ui 1.10.2. > jmol includes jquery and jquery-ui. Thanks, João That's an important information. However, i do not think that is so by design. I understood that the part of jQuery-UI that is used by JSmol pop-up menu is isolated and embedded into JSmol

Re: [Jmol-users] 3D Image

2014-12-16 Thread Angel Herráez
Doug Lundberg wrote: > I want to have it made into a 'glass block. Yes, I've seen that made from a Jmol model, I think it was by exporting to VRML format, but I am not sure what other intermediate steps were involved. Maybe you don't even need to go through AutoCAD. Jmol can export to VRML,

Re: [Jmol-users] 3D Image

2014-12-16 Thread Angel Herráez
Doug, I guess what you need is to find a file format that Jmol can export and AutoCAD can import. Is that the case? VRML comes to mind In Jmol, please explore the "write" command, that's the way. Some of its options are available in a more friendly way from Jmol's pop-up menu, File > Export >

Re: [Jmol-users] Missing controls using JSmol.min.nojq.js

2014-12-16 Thread Angel Herráez
João, can you comment on what has been the solution? > Everything works now. Thanks! -- Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Da

Re: [Jmol-users] Jmol Site

2014-12-06 Thread Angel Herráez
Eric, I agree with you but --as I understand it-- Darren does not want to edit pages (one per model). There is also a concern regarding uploading his files to Proteopedia -- they have nothing to do with biomolecules, and he is not interested in writing descriptions about them, I think. He just

Re: [Jmol-users] Jmol Site

2014-12-06 Thread Angel Herráez
Darren, I've done a test locally, and it is indeed possible to display the model loaded from figshare (using the download URL, not the page URL) in a JSmol page. i.e. http://files.figshare.com/1825432/MeOH_NMR01b.log The link you could share with collaborators is of the form http://some.server

Re: [Jmol-users] Jmol Site

2014-12-06 Thread Angel Herráez
darren.rhodes wrote: > Hi Angel > > Thanks for your note but I was hoping to be able to exhibit the full > flavour of a GAMESS (US) log file Yes, that was clear. I mentioned SMILES just because it works but I was anticipating it was not your case. -

Re: [Jmol-users] Jmol Site

2014-12-06 Thread Angel Herráez
darren.rhodes wrote: > When I type the following on my command line, > > jmol MeOH_NMR01b.log & > > As is common to our shared experience, jmol starts up, the structure > found within the file MeOH_NMR.log is appears and it can be > interrogated using the tools that ship with jmol. Yes, but tha

Re: [Jmol-users] Jmol Site

2014-12-06 Thread Angel Herráez
Hi Darren There are two issues in your question 1. where to locate the page that holds Jmol (I have understood you do not want to create it) 2. where to locate the data file There is something similar implemented, e.g. in Wikipedia. Many molecules, like https://en.wikipedia.org/wiki/Citrate ha

[Jmol-users] "set dynamicMeasurements" is broken

2014-11-27 Thread Angel Herráez
"set dynamicMeasurements" is not recognized by Jmol 14.3.10_2014.11.27 set dynamicMeasurements on; ERROR en guión: no se reconoce el parámetro SET: dynamicMeasurements set >> dynamicMeasurements << true

Re: [Jmol-users] SPIN option with rotateSelected or rotate branch

2014-11-27 Thread Angel Herráez
Thanks, Otis and Bob Now I have several ways to choose from. Otis, that's really impressive. I have never used "loop" in that way. I was thinking of a "for" loop. My only concern is that leaves a running script active. I guess "!quit" is the only way out of it -- I will try Thanks, Bob, for the

Re: [Jmol-users] SPIN option with rotateSelected or rotate branch

2014-11-26 Thread Angel Herráez
Thanks, Otis I would not want jumps, but smooth rotation and without an end. I think that your suggestion of a loop will always have to end after a certain total angle. I agree that it seems there is not a spinSelected solution. However, the doc says rotateSelected takes all the same arguments

[Jmol-users] SPIN option with rotateSelected or rotate branch

2014-11-26 Thread Angel Herráez
Dear all, I am trying to achieve constant spinning earound a bond, using either "rotateSelected" or "rotate branch" I can get instant rotattion or gradual rotation, but it is not indefinite, i.e. it stops after a certain angle. >From the doc, I am expecting that the keyword SPIN can be used fo

Re: [Jmol-users] hoverCallback with Jmol script

2014-11-21 Thread Angel Herráez
Rolf, I haven't done this, but... have you tried these? function hoverAction(p1, p2, p3) { show p1; show p2; show p3; } set hoverCallback "jmolscript: hoverAction('something1', 'something2', 'something3');"; or function hoverAction() { show p1; show p2; show p3; } set

Re: [Jmol-users] JSmol popup menu when in iframe?

2014-11-13 Thread Angel Herráez
> The JSmol popup menu is isolated "scoped" css. What is a problem is > when a page also uses jQuery UI elements and the developers have not > also scoped that UI. See http://jqueryui.com/download/ That's correct. It is due to some css rules in popup being applied to standard jQuery UI tags or

Re: [Jmol-users] JSmol popup menu when in iframe

2014-11-12 Thread Angel Herráez
That's updated in Jmol Wiki. Thans, Geoff On 11 Nov 2014 at 21:09, Geoffrey Rowland wrote: > To simply restore the default About... menu item, the exemplars in the Wiki > just need the to be > edited so that in the line popupMenu = ... > aboutComputedMenu > is changed to: > aboutMenu I also ha

Re: [Jmol-users] JSmol popup menu when in iframe?

2014-11-12 Thread Angel Herráez
Reading Otis' latest post, it occurs to me that a solutio may be to leave the default position as it is and force --if needed-- to open at 0,0 using CSS, rather than chaginf internal JSmol code for the opening of the pop-up menu. I keep thinking that we need a better CSS specification of the po

Re: [Jmol-users] JSmol popup menu when in iframe

2014-11-11 Thread Angel Herráez
Geoff, it is indeed complex and I am not sure I can help you with that problem. Please make sure about one possible cause: the examples in the wiki (which I wrote) are based on a certain version of Jmol. You need to check what the (your) current version menu looks like (by using "write menu" co

Re: [Jmol-users] JSmol popup menu when in iframe?

2014-11-10 Thread Angel Herráez
, font size etc. of the popup menu by imposing CSS rules (a bit tricky, but can be done) 2. You can design a shorter custom popup menu and have JSmol load that. There is info in the wiki for custom menus. Most users will not need the complexity of the full menu. · Dr. Angel Herráez Biochemistr

Re: [Jmol-users] Is it possible to get Jmol to load all implicit double and triple bonds?

2014-11-08 Thread Angel Herráez
Hi Brenton I don't think this is easy by default. There are considerations: 1. Most PDB files have no hydrogens. So, what to do? 2. When a PDB file has hydrogens, Jmol could calculate what you want, but I d not think it is straightforward, You could write a script testing nr. of bonds, but t

Re: [Jmol-users] Bond number limit per atom?

2014-11-06 Thread Angel Herráez
Hi Rolf I do not know if there is a limit either in Jmol itself or in the PDB spec., but why don't you forget that and use the more reliable and clean "connect" script? You can embed it in the pdb file if you want. --

Re: [Jmol-users] Documentation of bondInfo

2014-11-05 Thread Angel Herráez
Jing, I cannot IMAGINE how a bond type of metallic, ionic, covalent etc. can be inferred from crystallographic information, which is just geometrical data. It's chemistry you are talking about, or maybe quantum mechanics. I do not think you can do that easily.

Re: [Jmol-users] Documentation of bondInfo

2014-11-05 Thread Angel Herráez
> Hi angel,  > > We'd like extract bonds information and do some analysis for bonds. Ok My question is still there: 1. Does your input file have such information? Which is the file format? 2. If not, how would you expect any software to evaluate what is a metallic bond?

Re: [Jmol-users] Documentation of bondInfo

2014-11-05 Thread Angel Herráez
Jing, Jmol uses both distance between atoms (as Bob has explained) for "single" bonds, and in addition bond types declared in the input file (e.g. the MOL format decalres single, double, partial, aromatic etc.) Nothing about oxidation number. You can aslo force bonds and types using the "connec

Re: [Jmol-users] Documentation of bondInfo

2014-11-04 Thread Angel Herráez
Hi Jing What file format are you using? Does it include such information about "bond type" Jmol can offer what it reads from the original file, not much else. How would you define a metal bond vs. a covalent bond, or any other? What parameters?

Re: [Jmol-users] default rendering from PDB has changed?

2014-10-31 Thread Angel Herráez
> Ah, balls and sticks has always been the default Sorry, I must be dense today... Maybe it was cartoons for local files dragged onto Jmol. These different defaults have always confused me. Forget it. No need for explanations --

[Jmol-users] default rendering from PDB has changed?

2014-10-31 Thread Angel Herráez
Jmol 14.3.8 application, from 14 Oct, retrieves models from pdb (using the load = method) but does not apply the usual cartoon default, just loads ball and stick Is this a change or a bug? -- ___

Re: [Jmol-users] "label" has become more picky

2014-10-28 Thread Angel Herráez
Both label "\u2022" and label "\\u2022" are working for me, inside the a or area tag Another choice is to take the whole script into a js function, like But I guess that's a page code design decision. Just extracting the label script to a function looks tidy to me; the quot is also nice solu

Re: [Jmol-users] "label" has become more picky

2014-10-28 Thread Angel Herráez
Hi Bob > Those codes are not reliable on pages. Use the UTF-8 codes. Meaning which codes? The backslash ones or the keyboard ones? \u is Unicode = UTF-8, as far as I know -- __

Re: [Jmol-users] "label" has become more picky

2014-10-28 Thread Angel Herráez
Aha, so it's a challenge! I can't resist those, let's see... As I said, problems with quotes... take some code out to a js function. Try this, it's working for me: function labelDot() { return 'label "\u2022\";'; } -

Re: [Jmol-users] "label" has become more picky

2014-10-28 Thread Angel Herráez
for your case: label "\u00B7" // mid-dot // probably you can find a bigger dot, label "\u2022" // bullet label "\u2014"; // m-dash label "\u2212"; /7 minus sign - syntactically more correct! HTH, regards · Dr. Angel Herráez Biochemistry and Molecular

Re: [Jmol-users] multiple molecules with same scale

2014-10-27 Thread Angel Herráez
Olá Manuel, > b) Do you think I can use jmol to produce for publication quality, white > background pictures, with bond distances? is yes, tips? Also: - generate the image from the console, using the "write" command, specifying a large vaue for width and height (i.e, do not use the d

Re: [Jmol-users] Transition from Jmol to JSmol: scripting problem

2014-10-26 Thread Angel Herráez
I thought it was "reset", but I see now it is the "rotate x 90" which is cancelling the spin. You should be ok using the conditional that I proposed, that checks spinning state BEFORE doing anything and later restores it. And being so, I think it can be shortened to this alternative: Jmol.jmol

Re: [Jmol-users] Transition from Jmol to JSmol: scripting problem

2014-10-26 Thread Angel Herráez
Hi David > "hbonds calculate" That change was introduced long time ago; it has nothing to do with the switch to JSmol. You only need it once, before the first instance of hbonds on. You are safe if you add it after load. > Jmol.jmolCheckbox(myJmol, "spin off; spin on;", "spin on; spin off;", >

Re: [Jmol-users] command history across sessions

2014-10-20 Thread Angel Herráez
Hello Gabor I'm not a programmer, but I'd like to add some comments in this discussion. Jmol has a lot of power, but it is not mainly a programming language. It is a file reader, parser and viewer with many features. > With a wealth of commands/command options, the user's previously > typed com

Re: [Jmol-users] better GIF writing

2014-10-15 Thread Angel Herráez
Wow! Amazing, Bob! Well done I now have something to learn about Thank you, Rolf. BTW, I'll add details about your function into the Wiki -- now together with the simpler, new variant of capture command. I think we already have some page or section devoted to producing animations/movies ---

Re: [Jmol-users] Speed up loading times?

2014-10-14 Thread Angel Herráez
Thomas, the key issue is what is the size of the model you are loading. And maybe the rendering style or the initial script that you are running. -- Comprehensive Server Monitoring with Site24x7. Monitor 10 servers for $

Re: [Jmol-users] substitute for target='all'

2014-10-14 Thread Angel Herráez
Thanks, Bob I'l see what I can do. I thought of sync, but this is a one-time action, so the sync will need to be cancelled immediately. Also, my experience with sync has been rather erratic, it is probably ok in current version but it has failed in several occasions to perform as I was expecti

[Jmol-users] substitute for target='all'

2014-10-14 Thread Angel Herráez
Dear users, In adapting old pages to JSmol, one of the rare issues is when they were using jmolSetTarget('all') The adapter Jmol2.js library does not cater for this case. I am looking for a conversion function, other than to hard-code the calls in the pages. For example, I have a single chec

Re: [Jmol-users] Manually colouring elements

2014-10-11 Thread Angel Herráez
> Any ideas about the GIF-editing software because I've been using GIMP > (the same software I use to animate the PNGs I get from Jmol) and I've > tried to make the background transparent but it does not work. A free > software would be ideal. for example, online-image-editor DOT com lets you u

Re: [Jmol-users] Manually colouring elements

2014-10-11 Thread Angel Herráez
> I want a transparent background as I am uploading 3D animated GIFs to my > Wiki and a transparent background would be fantastic. So you need a transparent bkg in the GIF file, not in Jmol. Ok, then the recommendation is to set the background to a singular color that will not be part of any sh

Re: [Jmol-users] Manually colouring elements

2014-10-11 Thread Angel Herráez
Hi Brenton > > I generally like CPK colours but I would like to change the colour for > > carbon to black. color carbon black; color _H [xE0]; color carbon none; //reset to default http://chemapps.stolaf.edu/jmol/docs/#colorelement > > I think I may have asked this before, so if so I > >

Re: [Jmol-users] List of all currently loaded structures

2014-10-09 Thread Angel Herráez
Thomas, > thank you for the help so far in the last questions. > Everything solved! :) It would be good for the list users that you mention what was the solution. -- Meet PCI DSS 3.0 Compliance Requirements with EventL

Re: [Jmol-users] "Studying Protein and Nucleic Acid Structure with Jmol"

2014-10-09 Thread Angel Herráez
Dear Jeff, Congratulations! That sounds terrific. Do you mind if we add that information in the Jmol Wiki? --or you could add it yourself ;-) Jmol users are in demand of manuals to get started (that's the reson why my book, despite being 7 years old and somewhat obsolete for the new Jmol ver

Re: [Jmol-users] List of all currently loaded structures

2014-10-09 Thread Angel Herráez
Hi Thomas When you load several models, they are placed in different "frames". If you want to display all at a time, use the command frame all otherise, move between models using the "frame" command. Check the documentation http://chemapps.stolaf.edu/jmol/docs/#frame -

Re: [Jmol-users] JSMol : Problem loading second structure after button click

2014-10-08 Thread Angel Herráez
Hi Thomas There may be no need for any changes in the other server; please try my code at the bottom. You MUST define the location of jsmol.php That cod works for me in localhost, but nt when I upload to my server. That may be related to Bob's comments about AJAX calls, I don't know about that.

Re: [Jmol-users] JSMol : Problem loading second structure after button click

2014-10-07 Thread Angel Herráez
Hi Thomas What that message says is that to load the 2nd file (probably because it comes from a different server) the use of the jsmol.php component is needed, and you have not properly configured the location of that file. ("your.server.here" is a placeholder for the actual location, that you m

Re: [Jmol-users] bug?

2014-10-06 Thread Angel Herráez
Rick, the error I see Jmol.SetCheckboxGroup is not a function suggests and upper/lowercase issue. Function should be Jmol.setCheckboxGroup http://wiki.jmol.org/index.php/Jmol_JavaScript_Object/Functions#setCheckbo xGroup

Re: [Jmol-users] isosurface for multiple ligands

2014-10-02 Thread Angel Herráez
Thanks, Bob, but that's not the case. 1. The ligands affected are similarly buried to the ones that work. 2. I had forgotten about "only", but I guess it does the same as using the select & ignore pair, which also has the problem --although with different ligands. See the example PDB IDs that I

[Jmol-users] isosurface for multiple ligands

2014-10-02 Thread Angel Herráez
Question: What is the expected outcome of an isosurface command for ligands in a model with several ligands? I am doing this, Jmol app 14.2.3: load =1hho; cartoon only; select ligand; spacefill 50%; // there are 3 ligands isosurface select(ligand) molecular; /* only 2 of the 3 ligands get a

Re: [Jmol-users] visible vs. restrict

2014-10-02 Thread Angel Herráez
wrote: > On Sep 18, 2014, at 8:18 AM, Robert Hanson > wrote: > > http://chemapps.stolaf.edu/jmol/zip/jmol-14.3.7_2014.09.17.zip > > bug fix: spin broken in WebGL (Jaime) > > spin still broken on Mac, Safari, FFox and Chrome.  > >

Re: [Jmol-users] Start jsmol viewer after clicking on button

2014-10-01 Thread Angel Herráez
Hi Thomas I haven't got the time now to see your code in detail, but you can try this: Jmol.getApplet() writes to the html page You probably want to use Jmol.getAppletHtml() instead See http://wiki.jmol.org/index.php/Jmol_JavaScript_Object/Functions#getApp letHtml

Re: [Jmol-users] exporting x3d files with specifications

2014-09-30 Thread Angel Herráez
Christian, I believe that in VRML format everything is assumed to be in some units (meters?) by the printing software. I'm not sure about X3D, but it's probably the same. So I'd say yes, there will be a relation betwen angstroms in the model and the printed size. We discussed the problem time a

Re: [Jmol-users] Adding double bonds to Jmol's loading of PDB files and formatting said double bonds

2014-09-28 Thread Angel Herráez
@Brenton, > user guide and I don't know how [atom-expression] and [bond-type] is > meant to look like for my example. My current example is metamizole and > I'd like a double bond to go between C17 and C18, any idea what code I'd > have to use? That would be like connect (C17) (C18) double or

Re: [Jmol-users] Adding double bonds to Jmol's loading of PDB files and formatting said double bonds

2014-09-27 Thread Angel Herráez
Hi Brenton 1. If you edit manually the pdb file, you can add CONECT records for the double bonds. But it is better -and more flexible- to use Jmol scripts (which may be embedded in the pdb file or applied from within the page) with the "connect" command. This allows to set partial and aromatic

Re: [Jmol-users] Nasty interaction between JSmol and Cytoscape.js

2014-09-26 Thread Angel Herráez
Hello again > thanks for your reply. These pointers are indeed very useful. The > Java version actually works, That's a piece of information relevant towards diagnosing the problem. The Jmol object (java or html5) is inserted using the JSmol.min.js library, but in the case of JSmol/HTML5 addi

Re: [Jmol-users] Nasty interaction between JSmol and Cytoscape.js

2014-09-26 Thread Angel Herráez
e may be a clue. To do so, append "?_USE=JAVA" to the URL http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#Setting_paramete rs_from_the_URL 2- The list of varibles that JSmol uses is at http://wiki.jmol.org/index.php/Compatibility Good luck! · Dr. Angel Herráez Bioche

Re: [Jmol-users] Command to show as many atoms as possible?

2014-09-25 Thread Angel Herráez
It seems to have been added in "13.3.4_dev_2013.08.21" Jmol history of changes is documented in http://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/src/org/jmol/v iewer/Jmol.properties Upper/lowercase is never relevant in Jmol scripts --

Re: [Jmol-users] a few questions about the display of crystals

2014-09-24 Thread Angel Herráez
Hello Christian I think that Jmol can export OBJ, but not read it Oh, I see now it can read OBJ as surfaces, so you need to use the "isosurface" command, not "load" -- Meet PCI DSS 3.0 Compliance Requirements with Eve

Re: [Jmol-users] Command to show as many atoms as possible?

2014-09-24 Thread Angel Herráez
Dave, look for "rotate best" It may or not be what you expect... -- Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports Are you Audit-

[Jmol-users] announcement: course on Proteopedia with JSmol

2014-09-23 Thread Angel Herráez
lá de Henares, in Madrid province) The course will focus on Proteopedia and its uses to study, display and teach macromolecules. It will be run in English and/or Spanish, according to the audience. All information is available at http://bit.ly/P14UAH Hope to see some of you! · Dr. Angel He

Re: [Jmol-users] Extracting bondInfo from JsMol

2014-09-19 Thread Angel Herráez
Hi John You probably should avoid echo and print; try using getPropertyAsJSON() http://wiki.jmol.org/index.php/Jmol_JavaScript_Object/Functions#getPro pertyAsJSON Something like var bondInfoObj = Jmol.getPropertyAsJSON(jsmol_handle, "bondInfo") -

Re: [Jmol-users] INLINE Load

2014-09-19 Thread Angel Herráez
eader should not simply be a > number.  Apparently Angel knew that the number should be dropped when > using ATOM. Because the single number is not valid PDB syntax. You could have "REMARK 2 " or "REMARK 1734" without any problem. · Dr. Angel Herráez Biochemistry an

Re: [Jmol-users] INLINE Load

2014-09-19 Thread Angel Herráez
Hi Michael > The starting point was the following format found in the web > documentation > data "model example" |2| testing |C 1 1 1| O 2 2 2| end "model > example";show data >   > apparently "Load data" is the modern form, and "show data" is not > needed for display. "load data" is the mode

Re: [Jmol-users] (no subject)

2014-09-18 Thread Angel Herráez
Pino, that URL loads without problem in my Firefox Try clearing your cache On 18 Sep 2014 at 20:14, pino.stricc...@libero.it wrote: > i am aalways having a bloank page http://pinostriccoli.altervista. > org/html5/jsmol.htm?_USE=HTML5 ---

Re: [Jmol-users] INLINE Load

2014-09-16 Thread Angel Herráez
Happy you found your way "Show data" is good to CHECK that the data has indeed been read, but it will only work if you have opened the console and are looking at it. Nothing to do with the script action on the model. I'm still surprised why you did not get the atoms and bonds displayed from

Re: [Jmol-users] quality of the model

2014-09-16 Thread Angel Herráez
Hello Gabriel It's "antialiasDisplay" http://chemapps.stolaf.edu/jmol/docs/#setantialiasing -- Want excitement? Manually upgrade your production database. When you want reliability, choose Perforce. Perforce version

Re: [Jmol-users] INLINE Load

2014-09-16 Thread Angel Herráez
Michael, please check out this test page http://biomodel.uah.es/Jmol/test-inline.htm It may help you -- Want excitement? Manually upgrade your production database. When you want reliability, choose Perforce. Perforce ve

Re: [Jmol-users] INLINE Load

2014-09-16 Thread Angel Herráez
name at columns 13-16. http://www.wwpdb.org/documentation/format32/sect9.html#ATOM Otherwise, Jmol may be reading the data as XYZ format. · Dr. Angel Herráez Biochemistry and Molecular Biology, Dept. of Systems Biology, Univ

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