[Jmol-users] Day of reckoning is today

2014-01-16 Thread Greeves, Nick
ChemTube3D http://www.chemtube3d.com was ready for the day of reckoning and has 
migrated to JSmol.

I would like to thank Bob Hanson and the rest of the community for their 
outstanding efforts to allow us to replicate the superb experience that was 
Jmol, but now miraculously without Java.

I have a little survey running on ChemTube3D at present (Were you able to view 
the structure in 3D and interact with it?) and so far I have 100% Yes or Yes, 
eventually. I am also seeing traffic from mobile devices - they would have been 
disappointed before.

We have added new sections on Inorganic Chemistry and a large collection of 
structures in the last few days.

JSmol is a triumph!

Best regards
Nick
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Department of Chemistry
University of Liverpool
Donnan and Robert Robinson Laboratories
Crown Street, LIVERPOOL L69 7ZD U.K.
Email address:ngree...@liverpool.ac.ukmailto:ngree...@liverpool.ac.uk
WWW Pages:http://www.chemtube3d.com
Tel:+44 (0)151-794-3506 (3500 secretary)
Dept Fax:   +44 (0)151-794-3588

On 16 Jan 2014, at 07:22, 
jmol-users-requ...@lists.sourceforge.netmailto:jmol-users-requ...@lists.sourceforge.net
 wrote:

Day of reckoning is today

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Re: [Jmol-users] Day of reckoning is today

2014-01-16 Thread Simone Sturniolo
I've been trying my page today with both Java and JS versions of Jmol.
While JS of course works fine, I get a weird problem with the Java version
- the applet loads fine, but I can't seem to load files into it. Anyone has
experience with this, or knows if it could be related with the changes in
security policies? I know it was working until yesterday - but then again,
I'm using a certified (14.0.2) version of Jmol. Maybe it's a matter of
updating the JRE?

Simone


2014/1/16 Greeves, Nick ngree...@liverpool.ac.uk

  ChemTube3D http://www.chemtube3d.com was ready for the day of reckoning
 and has migrated to JSmol.

  I would like to thank Bob Hanson and the rest of the community for their
 outstanding efforts to allow us to replicate the superb experience that was
 Jmol, but now miraculously without Java.

  I have a little survey running on ChemTube3D at present (Were you able
 to view the structure in 3D and interact with it?) and so far I have 100%
 Yes or Yes, eventually. I am also seeing traffic from mobile devices - they
 would have been disappointed before.

  We have added new sections on Inorganic Chemistry and a large collection
 of structures in the last few days.

  JSmol is a triumph!

 Best regards
 Nick
 --
 Nick Greevesvia OS X Mail
 Director of Teaching and Learning
 Department of Chemistry
 University of Liverpool
 Donnan and Robert Robinson Laboratories
 Crown Street, LIVERPOOL L69 7ZD U.K.
 Email address:ngree...@liverpool.ac.uk
 WWW Pages:http://www.chemtube3d.com
 Tel:+44 (0)151-794-3506 (3500 secretary)
 Dept Fax:   +44 (0)151-794-3588

  On 16 Jan 2014, at 07:22, jmol-users-requ...@lists.sourceforge.net wrote:

  Day of reckoning is today




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Re: [Jmol-users] Day of reckoning is today

2014-01-16 Thread Rzepa, Henry S

On 16 Jan 2014, at 09:43, Greeves, Nick ngree...@liverpool.ac.uk wrote:

 ChemTube3D http://www.chemtube3d.com was ready for the day of reckoning and 
 has migrated to JSmol.
 
 I would like to thank Bob Hanson and the rest of the community for their 
 outstanding efforts to allow us to replicate the superb experience that was 
 Jmol, but now miraculously without Java.
 
 I have a little survey running on ChemTube3D at present (Were you able to 
 view the structure in 3D and interact with it?) and so far I have 100% Yes or 
 Yes, eventually. I am also seeing traffic from mobile devices - they would 
 have been disappointed before.
 
 We have added new sections on Inorganic Chemistry and a large collection of 
 structures in the last few days.
 
 JSmol is a triumph!
 

Indeed it is!   But we still need some progress on the speeds of surface 
rendering.  Surfaces with lots of elements can render up to about  25 times 
slower than the equivalent  Java does. The trick at the moment is to produce 
such surfaces are lower resolution than one normally would.

I suppose in truth that the speed of the graphics components of tablets will 
erode some of that factor of  25, but I doubt it will suffice.   I dont know if 
the eventual widespread support for  WebGL  on tablets might be what we are 
basing our hopes on?

And to be fair, if you replace all old applet incarnations with the newly 
signed one from Bob, Java continues to work just fine even with the most recent 
update!  This is what we did with instances of  Java on the  RSC and ACS 
journals sites, and they are now working just fine! 



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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Kubasik, Matt
Bob,

The previous problem persists.  When I request the page to show a drop-down 
menu of frames/frame names,  Chrome's javascript console still offers:

Uncaught ReferenceError:  JmolApplet0 is not defined.

Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var Info 
defined in the page's head tag and in body I have:

jmolApplet0 = Jmol.getApplet(jmolApplet0, Info)

Matt Kubasik

From: Robert Hanson hans...@stolaf.edumailto:hans...@stolaf.edu
Reply-To: 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
Date: Thursday, January 16, 2014 2:22 AM
To: jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] vibrate.htm for Gaussian output?

We identified a problem with jmolGetPropertyAsArray today, and that may be the 
problem. Please try the version at

http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.15.zip

___JmolVersion=14.1.6_dev_2014.01.15

bug fix: GETPROPERTY command and function can return SV.toString() rather than 
property escaped value
bug fix: Jmol.getPropertyAsArray for certain arrays returns string [object 
Array]

If that doesn't solve the problem, let me know.

Bob


On Wed, Jan 15, 2014 at 6:34 PM, Kubasik, Matt 
mkuba...@fairfield.edumailto:mkuba...@fairfield.edu wrote:
Dear Bob and List,

I've been trying to adapt Bob's vibrate.htm document to

1.  read local Gaussian files (containing normal mode info) ;
2.  Provide a drop-down menu of the normal modes.

Non-working page is found here:
www.neon22.com/jsmol/jsmol/jsmolvib700_e.htmhttp://www.neon22.com/jsmol/jsmol/jsmolvib700_e.htm

I think my problem is with the syntax of  jmol.getpropertyasarray.

Using

var InfoM = 
Jmol.GetPropertyAsArray(JmolApplet0,modelinfo.models.namehttp://modelinfo.models.name)

Gives the following int the javascript console:

Uncaught ReferenceError: JmolApplet0 is not defined

Any ideas?

Matt

PS A more direct adaptation for Gaussian files for vibrate.htm is here:
http://www.neon22.com/jsmol/jsmol/vibrateMKd_6.htm
This version produces a drop down list as with Bob's original vibrate.htm. But 
for this version, the read button does not function. Hints for fixing either 
attempt would be appreciated.

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Northfield, MN
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it is better to take what answer we get.

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


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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Marcey, David
I am having trouble getting Jsmol to load gzipped files as well. Can someone 
point me to the exact place to enter my server address in Jmol2.js? I’ve done 
this for the two places where a search for “php” turned up.

Unzipped files are loading fine.

Thanks,
David

~~~
~~~
David J. Marcey
Fletcher Jones Professor of Developmental Biology
CLU, 60 West Olsen Road., MC#3700
Thousand Oaks, CA  91360
mar...@clunet.edu
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fax: 805-493-3392
~~
The Online Macromolecular Museum:
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~~
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~~~
~~~

From: Christopher Masi cm...@westfield.ma.edumailto:cm...@westfield.ma.edu
Reply-To: 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
Date: Friday, January 10, 2014 at 10:21 AM
To: jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

Angel,

Thanks.

On Jan 10, 2014, at 10:28 AM, Angel Herráez 
angel.herr...@uah.esmailto:angel.herr...@uah.es wrote:

Hello, Chris

A few things to check:

1- Have you pointed to the jmol.php file in your own server?

No, I hadn’t.

Now my header looks like this

script type=text/javascript src=../../reuse/JSmol.min.js/script
script type=text/javascript src=../../reuse/Jmol.js/script !--location 
of renamed Jmol2.js library--
script type=text/javascript
var Info = {
j2sPath: ../../reuse/j2s”, //location of j2s directory on my server
use: HTML5,
serverURL: ../../reuse/php/jsmol.php” //location of jsmol.php on my server
};
/script


That is
specified in definition of the Info variable of J(S)mol, either in
your own page or in the Jmol2.js file. As far as I know, loading of
binary files relies of that php file and it must be in the same
server for full operation. The default Info points to StOlaf server,
so you need to set it properly.

It took me a little while to find how to set that setting in the “Info” 
variable, but eventually I found it in one of the sample files and on the JSmol 
wiki here

http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#JSmol

2- I have also used Apache for running a local webserver, but I think
it may not include PHP. The other I have tested is EasyPHP which
indeed includes a PHP processor in addition to the web server.
In any case, in the end it will be the real online web server which
will have to provide PHP support.

I bought the “Server” app from the Apple app store (I think it was $20), and 
there’s a checkbox that says “Enable PHP web applications”. I don’t know if the 
server app is just a UI for configuring all the stuff that’s installed with 
Mavericks, or if you get more server software when you buy the server app (I 
suspect it’s the former). Downloading gzipped files works now, but the first 
time a page loads a gzipped file I get the following error message,

JmolCore.js: synchronous binary file transfer is requested but not available”

but everything loads just fine after that error message is dismissed.

I just tested it on the campus server, and I get the same error the first time 
a gzipped file is requested, but the file loads once the dialogue box is 
dismissed.

Thanks for the help!

Chris

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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Angel Herráez
Hi David

Jmol2.js has this:

Jmol.Info = { // overrides jmolInitialize()
//jarPath: java,
//jarFile: JmolAppletSigned0.jar,
//j2sPath: j2s,
use: HTML5, // could be JAVA or HTML5
disableJ2SLoadMonitor: false,
disableInitialConsole: true
} 

You need this:
[...]
use: HTML5, 
serverURL: php/jsmol.php, //pointing to the correct folder in your 
server
disableJ2SLoadMonitor: false,
disableInitialConsole: true
}

See e.g. 
http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#Setting_paramete
rs



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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Otis Rothenberger
Matt,

There was some list discussion of this a while back, and I'm still not sure 
what was recommended at the time. The discussion related to the use of the 
following in the head JavaScript prior to the body declaration:

var jmolApplet0;


I think the statement was made that this was no longer needed. I had some 
problems leaving it out, so I just continued to include it in my pages. If I 
have 10 JSmol objects in the body, I do 10 instantiations in the head.

Otis

--
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o...@chemagic.com
http://chemagic.com




On Jan 16, 2014, at 9:00 AM, Kubasik, Matt mkuba...@fairfield.edu wrote:

 Bob,
 
 The previous problem persists.  When I request the page to show a drop-down 
 menu of frames/frame names,  Chrome's javascript console still offers:
 
 Uncaught ReferenceError:  JmolApplet0 is not defined.
 
 Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var Info 
 defined in the page's head tag and in body I have:
 
 jmolApplet0 = Jmol.getApplet(jmolApplet0, Info)
 
 Matt Kubasik
 
 From: Robert Hanson hans...@stolaf.edumailto:hans...@stolaf.edu
 Reply-To: 
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
 Date: Thursday, January 16, 2014 2:22 AM
 To: 
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net 
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
 Subject: Re: [Jmol-users] vibrate.htm for Gaussian output?
 
 We identified a problem with jmolGetPropertyAsArray today, and that may be 
 the problem. Please try the version at
 
 http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.15.zip
 
 ___JmolVersion=14.1.6_dev_2014.01.15
 
 bug fix: GETPROPERTY command and function can return SV.toString() rather 
 than property escaped value
 bug fix: Jmol.getPropertyAsArray for certain arrays returns string [object 
 Array]
 
 If that doesn't solve the problem, let me know.
 
 Bob
 
 
 On Wed, Jan 15, 2014 at 6:34 PM, Kubasik, Matt 
 mkuba...@fairfield.edumailto:mkuba...@fairfield.edu wrote:
 Dear Bob and List,
 
 I've been trying to adapt Bob's vibrate.htm document to
 
 1.  read local Gaussian files (containing normal mode info) ;
 2.  Provide a drop-down menu of the normal modes.
 
 Non-working page is found here:
 www.neon22.com/jsmol/jsmol/jsmolvib700_e.htmhttp://www.neon22.com/jsmol/jsmol/jsmolvib700_e.htm
 
 I think my problem is with the syntax of  jmol.getpropertyasarray.
 
 Using
 
 var InfoM = 
 Jmol.GetPropertyAsArray(JmolApplet0,modelinfo.models.namehttp://modelinfo.models.name)
 
 Gives the following int the javascript console:
 
 Uncaught ReferenceError: JmolApplet0 is not defined
 
 Any ideas?
 
 Matt
 
 PS A more direct adaptation for Gaussian files for vibrate.htm is here:
 http://www.neon22.com/jsmol/jsmol/vibrateMKd_6.htm
 This version produces a drop down list as with Bob's original vibrate.htm. 
 But for this version, the read button does not function. Hints for fixing 
 either attempt would be appreciated.
 
 --
 CenturyLink Cloud: The Leader in Enterprise Cloud Services.
 Learn Why More Businesses Are Choosing CenturyLink Cloud For
 Critical Workloads, Development Environments  Everything In Between.
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 --
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 Larson-Anderson 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
 
 
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[Jmol-users] Applet white list

2014-01-16 Thread Robert Hanson
Robert Lancashire brought this to my attention:

https://blogs.oracle.com/java-platform-group/entry/upcoming_exception_site_list_in?msgid=3-9509477622

The basic idea is that if you have unsigned applets -- older applets or
ones that you are self-signing -- then you can test them on your own local
site, and you can notify page visitors to (presumably temporarily)
white-list your site if they want to view your older applets.

Bob

-- 
Robert M. Hanson
Larson-Anderson 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
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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Kubasik, Matt
Thanks, Otis.

Yes, the page has the var declaration in head.

It seems the applet loads and all the other aspects of the page work
properly.  The error occurs when trying script containing
jmol.getpropertyasarray.  I tried w/ and w/o declaration in head, but it
did not make a difference.

Matt

On 1/16/14 9:18 AM, Otis Rothenberger osrot...@chemagic.com wrote:



Matt,


There was some list discussion of this a while back, and I'm still not
sure what was recommended at the time. The discussion related to the use
of the following in the head JavaScript prior to the body declaration:


var jmolApplet0;




I think the statement was made that this was no longer needed. I had some
problems leaving it out, so I just continued to include it in my pages. If
I have 10 JSmol objects in the body, I do 10 instantiations in the head.


Otis

--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com





On Jan 16, 2014, at 9:00 AM, Kubasik, Matt mkuba...@fairfield.edu wrote:


Bob,

The previous problem persists.  When I request the page to show a
drop-down menu of frames/frame names,  Chrome's javascript console still
offers:

Uncaught ReferenceError:  JmolApplet0 is not defined.

Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
Info defined in the page's head tag and in body I have:

jmolApplet0 = Jmol.getApplet(jmolApplet0, Info)

Matt Kubasik

From: Robert Hanson hans...@stolaf.edumailto:hans...@stolaf.edu
Reply-To: 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net

Date: Thursday, January 16, 2014 2:22 AM
To: 
jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net
 jmol-users@lists.sourceforge.netmailto:jmol-users@lists.sourceforge.net

Subject: Re: [Jmol-users] vibrate.htm for Gaussian output?

We identified a problem with jmolGetPropertyAsArray today, and that may be
the problem. Please try the version at

http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.15.zip

___JmolVersion=14.1.6_dev_2014.01.15

bug fix: GETPROPERTY command and function can return SV.toString() rather
than property escaped value
bug fix: Jmol.getPropertyAsArray for certain arrays returns string
[object Array]

If that doesn't solve the problem, let me know.

Bob


On Wed, Jan 15, 2014 at 6:34 PM, Kubasik, Matt
mkuba...@fairfield.edumailto:mkuba...@fairfield.edu wrote:
Dear Bob and List,

I've been trying to adapt Bob's vibrate.htm document to

1.  read local Gaussian files (containing normal mode info) ;
2.  Provide a drop-down menu of the normal modes.

Non-working page is found here:
www.neon22.com/jsmol/jsmol/jsmolvib700_e.htm
http://www.neon22.com/jsmol/jsmol/jsmolvib700_e.htmhttp://www.neon22.com
/jsmol/jsmol/jsmolvib700_e.htm

I think my problem is with the syntax of  jmol.getpropertyasarray.

Using

var InfoM = 
Jmol.GetPropertyAsArray(JmolApplet0,modelinfo.models.namehttp://modelinfo
.models.name http://modelinfo.models.name/)

Gives the following int the javascript console:

Uncaught ReferenceError: JmolApplet0 is not defined

Any ideas?

Matt

PS A more direct adaptation for Gaussian files for vibrate.htm is here:
http://www.neon22.com/jsmol/jsmol/vibrateMKd_6.htm
This version produces a drop down list as with Bob's original vibrate.htm.
But for this version, the read button does not function. Hints for
fixing either attempt would be appreciated.

---
---
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Re: [Jmol-users] Day of reckoning is today

2014-01-16 Thread Robert Hanson
Simone, could you try Jmol 14.1.6_dev, please? See
http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.15.zip
That's the version with the fix for the [object Array] problem.


On Thu, Jan 16, 2014 at 4:50 AM, Simone Sturniolo simonesturni...@gmail.com
 wrote:

 I've been trying my page today with both Java and JS versions of Jmol.
 While JS of course works fine, I get a weird problem with the Java version
 - the applet loads fine, but I can't seem to load files into it. Anyone has
 experience with this, or knows if it could be related with the changes in
 security policies? I know it was working until yesterday - but then again,
 I'm using a certified (14.0.2) version of Jmol. Maybe it's a matter of
 updating the JRE?

 Simone


 2014/1/16 Greeves, Nick ngree...@liverpool.ac.uk

  ChemTube3D http://www.chemtube3d.com was ready for the day of reckoning
 and has migrated to JSmol.

  I would like to thank Bob Hanson and the rest of the community for
 their outstanding efforts to allow us to replicate the superb experience
 that was Jmol, but now miraculously without Java.

  I have a little survey running on ChemTube3D at present (Were you able
 to view the structure in 3D and interact with it?) and so far I have
 100% Yes or Yes, eventually. I am also seeing traffic from mobile devices -
 they would have been disappointed before.

  We have added new sections on Inorganic Chemistry and a large
 collection of structures in the last few days.

  JSmol is a triumph!

 Best regards
 Nick
 --
 Nick Greevesvia OS X Mail
 Director of Teaching and Learning
 Department of Chemistry
 University of Liverpool
 Donnan and Robert Robinson Laboratories
 Crown Street, LIVERPOOL L69 7ZD U.K.
 Email address:ngree...@liverpool.ac.uk
 WWW Pages:http://www.chemtube3d.com
 Tel:+44 (0)151-794-3506 (3500 secretary)
 Dept Fax:   +44 (0)151-794-3588

  On 16 Jan 2014, at 07:22, jmol-users-request@lists.sourceforge.netwrote:

  Day of reckoning is today




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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Robert Hanson
Capital J?

Uncaught ReferenceError:  JmolApplet0 is not defined.



On Thu, Jan 16, 2014 at 9:00 AM, Kubasik, Matt mkuba...@fairfield.eduwrote:

 Bob,

 The previous problem persists.  When I request the page to show a
 drop-down menu of frames/frame names,  Chrome's javascript console still
 offers:

 Uncaught ReferenceError:  JmolApplet0 is not defined.

 Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
 Info defined in the page's head tag and in body I have:



-- 
Robert M. Hanson
Larson-Anderson 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
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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Kubasik, Matt
Wow!  Good catch, Bob!

But correcting to lowercase j in

var InfoM = Jmol.GetPropertyAsArray(jmolApplet0,modelinfo.models.name)

Now offers in Chrome's javasccript console:

Uncaught TypeError:  Object #Object has no method 'GetPropertyAsArray'

Matt



On 1/16/14 10:04 AM, Robert Hanson hans...@stolaf.edu wrote:

Capital J?

Uncaught ReferenceError:  JmolApplet0 is not defined.



On Thu, Jan 16, 2014 at 9:00 AM, Kubasik, Matt
mkuba...@fairfield.edu wrote:

Bob,

The previous problem persists.  When I request the page to show a
drop-down menu of frames/frame names,  Chrome's javascript console still
offers:

Uncaught ReferenceError:  JmolApplet0 is not defined.

Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
Info defined in the page's head tag and in body I have:






-- 
Robert M. Hanson
Larson-Anderson 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






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Re: [Jmol-users] Day of reckoning is today

2014-01-16 Thread Simone Sturniolo
Nah, now JSmol enters into some infinite or very long loop when loading the
file and Firefox crashes (it happens on the line Script:
file:///home/wml08325/Desktop/MagresViewHg/MagresView_1_2bis/jsmol/JSmol.min.js:331).

Simone


2014/1/16 Robert Hanson hans...@stolaf.edu

 Right, the weak link now is surface creation. That is computationally
 expensive, and JavaScript is boarder-line acceptable in terms of doing it.
 Users needing relatively large or slow-to-render surfaces are STRONGLY
 encouraged to use the JVXL format. This is quite easy:

 1) create your surface in a test environment, probably the free-standing
 Jmol application (Jmol.jar)

 2) execute

isosurface CACHE

 Your surface has just be replaced by a JVXL equivalent, and that has been
 cached in memory. You may see ever-so-slightly a change in the surface. If
 it is anything significant, I want to know about it.

 3) write PNGJ xxx.png

 This saves a PNG+ZIP file format that contains all files necessary to
 reproduce the state, including the surface JVXL file. One file. Compressed.

 4) load xxx.png or script xxx.png

 This tests the loading. You should see near-instantaneous surface
 creation, even with JavaScript.

 Bob



 On Thu, Jan 16, 2014 at 5:03 AM, Rzepa, Henry S h.rz...@imperial.ac.ukwrote:


 Indeed it is!   But we still need some progress on the speeds of surface
 rendering.  Surfaces with lots of elements can render up to about  25 times
 slower than the equivalent  Java does. The trick at the moment is to
 produce such surfaces are lower resolution than one normally would.

 --
 Robert M. Hanson
 Larson-Anderson 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



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Re: [Jmol-users] Jmol-users Digest, Vol 92, Issue 7,Message 4

2014-01-16 Thread Robert Hanson
Jiayi,

Yes, I fully appreciate the difficulty.

Be sure to use Eclipse or, if you must, some other programming environment.
Then you can follow function call links forwards and backwards, and walk
through the code using breakpoints. If you don't have this capability, you
will go crazy.

The starting point for all scripting is in org.jmol.script.ScriptEvaluator.
For example, there is a  load() method there that is called from execution
of the LOAD command. org.jmol.viewer.Viewer is the central processor. There
is a somewhat-out-of-date graphic at
http://chemapps.stolaf.edu/jmol/viewer.png that may be helpful.

Beyond that, we are talking about hundreds of calls. The Jmol code consists
of 474 classes and 3075 methods.

Your questions:

Q1. atom types are all determined in various readers found in
org.jmol.adapter.readers. Not all readers generate atom types.

Q2. structure comparisons are carried out using SMILES matching, with
selective use of chirality. Search the code for enantiomer and you will
see how that works.

Bob






On Thu, Jan 16, 2014 at 8:41 AM, jiayi.zhou jiayi.z...@mun.ca wrote:

 Hi, Robert:

 I know I have to look into the source code. I think you can understand
 it's really hard to read other's code.
 Is it possible for you to tell me some key functions' names or the
 entrance function names such as:
 1. The function how Jmol get the atom types even the structure file only
 contains the atoms' coordinators when the user called load?
 2. The function how Jmol know the two structures to be compared are
 isomers?

 Thank you.


-- 
Robert M. Hanson
Larson-Anderson 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
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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Robert Hanson
lower case g. :)


On Thu, Jan 16, 2014 at 10:16 AM, Kubasik, Matt mkuba...@fairfield.eduwrote:

 Wow!  Good catch, Bob!

 But correcting to lowercase j in

 var InfoM = Jmol.GetPropertyAsArray(jmolApplet0,modelinfo.models.name)

 Now offers in Chrome's javasccript console:

 Uncaught TypeError:  Object #Object has no method 'GetPropertyAsArray'

 Matt



 On 1/16/14 10:04 AM, Robert Hanson hans...@stolaf.edu wrote:

 Capital J?

 Uncaught ReferenceError:  JmolApplet0 is not defined.



 On Thu, Jan 16, 2014 at 9:00 AM, Kubasik, Matt
 mkuba...@fairfield.edu wrote:

 Bob,

 The previous problem persists.  When I request the page to show a
 drop-down menu of frames/frame names,  Chrome's javascript console still
 offers:

 Uncaught ReferenceError:  JmolApplet0 is not defined.

 Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
 Info defined in the page's head tag and in body I have:






 --
 Robert M. Hanson
 Larson-Anderson 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







 --
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 Learn Why More Businesses Are Choosing CenturyLink Cloud For
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-- 
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Larson-Anderson 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
--
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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Kubasik, Matt
Unbelievable.  Thanks!

I'm sure I'll be back...


On 1/16/14 10:28 AM, Robert Hanson hans...@stolaf.edu wrote:

lower case g. :)



On Thu, Jan 16, 2014 at 10:16 AM, Kubasik, Matt
mkuba...@fairfield.edu wrote:

Wow!  Good catch, Bob!

But correcting to lowercase j in

var InfoM = Jmol.GetPropertyAsArray(jmolApplet0,modelinfo.models.name
http://modelinfo.models.name)

Now offers in Chrome's javasccript console:

Uncaught TypeError:  Object #Object has no method 'GetPropertyAsArray'

Matt



On 1/16/14 10:04 AM, Robert Hanson hans...@stolaf.edu wrote:

Capital J?

Uncaught ReferenceError:  JmolApplet0 is not defined.



On Thu, Jan 16, 2014 at 9:00 AM, Kubasik, Matt
mkuba...@fairfield.edu wrote:

Bob,

The previous problem persists.  When I request the page to show a
drop-down menu of frames/frame names,  Chrome's javascript console still
offers:

Uncaught ReferenceError:  JmolApplet0 is not defined.

Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
Info defined in the page's head tag and in body I have:






--
Robert M. Hanson
Larson-Anderson 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








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---
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-- 
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Larson-Anderson 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





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Re: [Jmol-users] vibrate.htm for Gaussian output?

2014-01-16 Thread Kubasik, Matt
Thanks, Bob, Otis, and the list for your help.

Still needing some cleaning up (especially wrt echoing frame names), the
page is here:

http://www.neon22.com/jsmol/jsmol/jsmolvib.htm


Matt

On 1/16/14 10:41 AM, Kubasik, Matt mkuba...@fairfield.edu wrote:

Unbelievable.  Thanks!

I'm sure I'll be back...


On 1/16/14 10:28 AM, Robert Hanson hans...@stolaf.edu wrote:

lower case g. :)



On Thu, Jan 16, 2014 at 10:16 AM, Kubasik, Matt
mkuba...@fairfield.edu wrote:

Wow!  Good catch, Bob!

But correcting to lowercase j in

var InfoM = Jmol.GetPropertyAsArray(jmolApplet0,modelinfo.models.name
http://modelinfo.models.name)

Now offers in Chrome's javasccript console:

Uncaught TypeError:  Object #Object has no method 'GetPropertyAsArray'

Matt



On 1/16/14 10:04 AM, Robert Hanson hans...@stolaf.edu wrote:

Capital J?

Uncaught ReferenceError:  JmolApplet0 is not defined.



On Thu, Jan 16, 2014 at 9:00 AM, Kubasik, Matt
mkuba...@fairfield.edu wrote:

Bob,

The previous problem persists.  When I request the page to show a
drop-down menu of frames/frame names,  Chrome's javascript console still
offers:

Uncaught ReferenceError:  JmolApplet0 is not defined.

Initializing jsmol is new to me.  Maybe I'm doing it wrong.   I have var
Info defined in the page's head tag and in body I have:






--
Robert M. Hanson
Larson-Anderson 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








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-- 
Robert M. Hanson
Larson-Anderson 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





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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Christopher Masi
David,

Found it…

Warning: I have no idea what I’m doing, and I could be breaking everything. By 
trial and error I discovered the following:

I couldn’t get gz file download to work by putting anything in the jmol2.js 
file. I thought the “serverURL belonged between lines 38 and 37, but that 
didn’t work. 

It occurred to me that the JSmol.min.js file was being called by my page, so I 
decided to search the JSmol.min.js file. I found multiple occurrences for the 
“serverURL” value. On line 269 I replaced the 
“http://your.server.here/jsmol.php” with a path to my php file and it worked. 
It worked when I used the complete URL, and it worked when I used a relative 
path. However, it has occurred to me that the relative path will not always be 
the same. The relative path that seems to matter here is not the path from 
where the JSmol.min.js file resides to the Jmol.php file but the relative path 
from where that file is being called from (the location of the html file) to 
the Jmol.php file. 

Since I test my pages on my personal computer before uploading them to a 
server, I don’t want to hard code a URL (http://blah.blah.blah/php/jmol.php) 
into this file. Since I may not always call JSmol from the directories that are 
always at the same depth in my web pages, I think that I am going to keep 
putting the “serverURL:” value in the header of the page that calls for JSmol. 
That way I can use relative paths and I can get the pages to load regardless of 
the server that is hosting them.

So in the headers of the pages that call JSmol I have this. 

script type=text/javascript
var Info = {
j2sPath: ../../reuse/j2s,
use: HTML5,
serverURL: ../../reuse/php/jsmol.php
};
Jmol._alertNoBinary = false;
/script

The Jmol._alertNoBinary= false; was suggested to suppress and error message 
that Safari keeps giving when it goes to download the file. The error still 
shows up in Safari’s “Error Console” but it has no effect that I can see on the 
loading of the page. 

I haven’t finished switching everything over, but so far it has been working.

Chris


On Jan 16, 2014, at 8:47 AM, Marcey, David mar...@callutheran.edu wrote:

 I am having trouble getting Jsmol to load gzipped files as well. Can someone 
 point me to the exact place to enter my server address in Jmol2.js? I’ve done 
 this for the two places where a search for “php” turned up.
 
 Unzipped files are loading fine.
 
 Thanks,
 David

[…]

 On Jan 10, 2014, at 10:28 AM, Angel Herráez angel.herr...@uah.es wrote:
 
 Hello, Chris
 
 A few things to check:
 
 1- Have you pointed to the jmol.php file in your own server?  
 
 No, I hadn’t. 
 
 Now my header looks like this
 
 script type=text/javascript src=../../reuse/JSmol.min.js/script
 script type=text/javascript src=../../reuse/Jmol.js/script 
 !--location of renamed Jmol2.js library--
 script type=text/javascript
 var Info = {
 j2sPath: ../../reuse/j2s”, //location of j2s directory on my server
 use: HTML5,
 serverURL: ../../reuse/php/jsmol.php” //location of jsmol.php on my server
 };
 /script
 
 
 That is 
 specified in definition of the Info variable of J(S)mol, either in 
 your own page or in the Jmol2.js file. As far as I know, loading of 
 binary files relies of that php file and it must be in the same 
 server for full operation. The default Info points to StOlaf server, 
 so you need to set it properly.
 
 It took me a little while to find how to set that setting in the “Info” 
 variable, but eventually I found it in one of the sample files and on the 
 JSmol wiki here
 
 http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#JSmol

[…]

 Thanks for the help!
 
 Chris
   […]
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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Jaime Prilusky
This might explain the erratic behaviour. It seems to work now and then, with 
not clear pattern.

Eve the simple example by Angel at 
http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is not 
working. It will freeze while calculating, render the surface, and maybe draw 
and erase the message in a fast sequence.

set echo top center;
echo Calculating surface...;
refresh;
isosurface mySurface molecular;
echo;

Jaim

On Jan 15, 2014, at 7:03 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

echo and refresh will certainly work for this. But realize that there is no 
updating it, because the calculation is not interruptable at all, including 
updating any such message.


On Wed, Jan 15, 2014 at 6:18 AM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
I would like to have a message “Working …” while Jmol is calculating and 
rendering.

The following script displays the message only while rendering.

There’s no message while calculating. I’ve added some refresh commands just in 
case, but same result.

Tried with different representations instead of dots. Isosurface solvent is the 
worst example, where there seems to be no activity at all for a long time, then 
in a fast sequence I get the message, the rendering, and the message removed.

select all;
set echo middle center;
echo Working ...|Please wait;
font echo 20 ariel;
color echo green;
refresh;
dots 100%;
refresh;
set echo OFF;

Suggestions?


On Jan 13, 2014, at 3:25 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

That's right, too. In this case you are putting a script into the queue and 
then immediately and independently firing the alert message. Your initial way 
is correct; just add a REFRESH command prior to that if you want the model to 
be displayed during the alert.


On Mon, Jan 13, 2014 at 6:21 AM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
Even if adding refresh to Jmol.script, the alert happens before the model gets 
loaded:

Jmol.script(jmol0,'load data/123.pdb; select all; color blue; refresh;');
alert(“Back”);

Jaim

On Jan 13, 2014, at 2:03 PM, Angel Herráez 
angel.herr...@uah.esmailto:angel.herr...@uah.es wrote:

 I agree that the use of refresh is often needed; that's my
 experience, in many occasions it's been key.

 However, the doc says otherwise:
 http://chemapps.stolaf.edu/jmol/docs/#refresh

 (Unnecessary, and thus deprecated.)

 I would remove that phrase, Bob :)




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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Angel Herráez
Chris, are you calling Jmol2.js before or after JSmol.min.js?
That could be a reason for parameters not being applied.

JSmol.min.js includes some defaults.

I think you need Jmol2.js after it.




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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Robert Hanson
Good sleuthing. I have added serverURL to the default Info block in
Jmol2.js and added a comment about it there.

If you can avoid making any changes to JSmol.min.js, that's wise. A real
headache to maintain if you do.

I don't recommend making this entry relative unless you are absolutely
certain that all your files are all in the same relative position. It also
will only work for creating PNG or PNGJ files if you have it on a server;
PHP files won't be processed locally.
As long as you local-test with FireFox, JSmol won't be calling that php
file for file loading, only for file creation.

Bob


On Thu, Jan 16, 2014 at 12:13 PM, Christopher Masi
cm...@westfield.ma.eduwrote:

 David,

 Found it…

 Warning: I have no idea what I’m doing, and I could be breaking
 everything. By trial and error I discovered the following:

 I couldn’t get gz file download to work by putting anything in the
 jmol2.js file. I thought the “serverURL belonged between lines 38 and 37,
 but that didn’t work.

 It occurred to me that the JSmol.min.js file was being called by my page,
 so I decided to search the JSmol.min.js file. I found multiple occurrences
 for the “serverURL” value. On line 269 I replaced the “
 http://your.server.here/jsmol.php” with a path to my php file and it
 worked. It worked when I used the complete URL, and it worked when I used a
 relative path. However, it has occurred to me that the relative path will
 not always be the same. The relative path that seems to matter here is not
 the path from where the JSmol.min.js file resides to the Jmol.php file but
 the relative path from where that file is being called from (the location
 of the html file) to the Jmol.php file.

 Since I test my pages on my personal computer before uploading them to a
 server, I don’t want to hard code a URL (
 http://blah.blah.blah/php/jmol.php) into this file. Since I may not
 always call JSmol from the directories that are always at the same depth in
 my web pages, I think that I am going to keep putting the “serverURL:”
 value in the header of the page that calls for JSmol. That way I can use
 relative paths and I can get the pages to load regardless of the server
 that is hosting them.
 -

Robert M. Hanson
Larson-Anderson 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
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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Rolf Huehne
On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, with 
 not clear pattern.

 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.

Since you used 'Jmol' in your earlier posts in this thread I assumed you 
were referring to the Java version. But since you are now using 'JSmol 
console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5 
(http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).

I can see the same behaviour there as you reported it if I invoke the 
command 'isosurface solvent'. But it seems to have a clear browser 
dependent pattern:

With Chromium 31 on Linux the Please wait... message is never 
displayed before the isosurface is calculated.

With Firefox 26 on Linux the Please wait... message is displayed 
before the isosurface is calculated the first time the command is 
invoked after page load. Any further time it is not.

Regards,
Rolf

-- 

Rolf Huehne
Postdoc

Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
Beutenbergstrasse 11
07745 Jena, Germany

Phone:   +49 3641 65 6205
Fax: +49 3641 65 6210
E-Mail:  rhue...@fli-leibniz.de
Website: http://www.fli-leibniz.de

   Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
Chairman of Board of Trustees: Dennys Klein

VAT No: DE 153 925 464
Register of Associations: No. 230296, Amtsgericht Jena
Tax Number: 162/141/08228


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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Rolf Huehne
On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, with 
 not clear pattern.

 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.

Since you used 'Jmol' in your earlier posts in this thread I assumed you 
were referring to the Java version. But since you are now using 'JSmol 
console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5 
(http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).

I can see the same behaviour there as you reported it if I invoke the 
command 'isosurface solvent'. But it seems to have a clear browser 
dependent pattern:

With Chromium 31 on Linux the Please wait... message is never 
displayed before the isosurface is calculated.

With Firefox 26 on Linux the Please wait... message is displayed 
before the isosurface is calculated the first time the command is 
invoked after page load. Any further time it is not.

Another browser-specific difference is that Firefox is totally 
unresponsive during the isosurface calculation while Chromium stays 
responsive.

Regards,
Rolf

-- 

Rolf Huehne
Postdoc

Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
Beutenbergstrasse 11
07745 Jena, Germany

Phone:   +49 3641 65 6205
Fax: +49 3641 65 6210
E-Mail:  rhue...@fli-leibniz.de
Website: http://www.fli-leibniz.de

   Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
Chairman of Board of Trustees: Dennys Klein

VAT No: DE 153 925 464
Register of Associations: No. 230296, Amtsgericht Jena
Tax Number: 162/141/08228


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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Robert Hanson
then that's a bug. That  should work perfectly.

Bob

-- 
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Larson-Anderson 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
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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Jaime Prilusky
Rolf: Thank you for testing on other browsers and platforms. While developing I 
stay on Mac.

Bob: I hope that this detailed report might help you find a solution for the 
problem.

Jaim

On Jan 16, 2014, at 8:14 PM, Rolf Huehne rhue...@fli-leibniz.de wrote:

 On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, 
 with not clear pattern.
 
 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.
 
 Since you used 'Jmol' in your earlier posts in this thread I assumed you 
 were referring to the Java version. But since you are now using 'JSmol 
 console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5 
 (http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).
 
 I can see the same behaviour there as you reported it if I invoke the 
 command 'isosurface solvent'. But it seems to have a clear browser 
 dependent pattern:
 
 With Chromium 31 on Linux the Please wait... message is never 
 displayed before the isosurface is calculated.
 
 With Firefox 26 on Linux the Please wait... message is displayed 
 before the isosurface is calculated the first time the command is 
 invoked after page load. Any further time it is not.
 
 Another browser-specific difference is that Firefox is totally 
 unresponsive during the isosurface calculation while Chromium stays 
 responsive.
 
 Regards,
 Rolf
 
 -- 
 
 Rolf Huehne
 Postdoc
 
 Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
 Beutenbergstrasse 11
 07745 Jena, Germany
 
 Phone:   +49 3641 65 6205
 Fax: +49 3641 65 6210
 E-Mail:  rhue...@fli-leibniz.de
 Website: http://www.fli-leibniz.de
 
   Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
 Chairman of Board of Trustees: Dennys Klein
 
 VAT No: DE 153 925 464
 Register of Associations: No. 230296, Amtsgericht Jena
 Tax Number: 162/141/08228
 
 
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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Robert Hanson
Yes, I think I found it. *delay 0.01 *should work even though *refresh *does
not:



*set echo top leftecho working...*

*delay 0.01*
*echo*


Please try that; I'll also get *refresh *working. Testing now.



On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.il wrote:

 Rolf: Thank you for testing on other browsers and platforms. While
 developing I stay on Mac.

 Bob: I hope that this detailed report might help you find a solution for
 the problem.

 Jaim

 On Jan 16, 2014, at 8:14 PM, Rolf Huehne rhue...@fli-leibniz.de wrote:

  On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
  This might explain the erratic behaviour. It seems to work now and
 then, with not clear pattern.
 
  Eve the simple example by Angel at
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console,
 is not working. It will freeze while calculating, render the surface, and
 maybe draw and erase the message in a fast sequence.
 
  Since you used 'Jmol' in your earlier posts in this thread I assumed you
  were referring to the Java version. But since you are now using 'JSmol
  console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
  (
 http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5
 ).
 
  I can see the same behaviour there as you reported it if I invoke the
  command 'isosurface solvent'. But it seems to have a clear browser
  dependent pattern:
 
  With Chromium 31 on Linux the Please wait... message is never
  displayed before the isosurface is calculated.
 
  With Firefox 26 on Linux the Please wait... message is displayed
  before the isosurface is calculated the first time the command is
  invoked after page load. Any further time it is not.
 
  Another browser-specific difference is that Firefox is totally
  unresponsive during the isosurface calculation while Chromium stays
  responsive.
 
  Regards,
  Rolf
 
  --
 
  Rolf Huehne
  Postdoc
 
  Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
  Beutenbergstrasse 11
  07745 Jena, Germany
 
  Phone:   +49 3641 65 6205
  Fax: +49 3641 65 6210
  E-Mail:  rhue...@fli-leibniz.de
  Website: http://www.fli-leibniz.de
 
Scientific Director: Prof. Dr. K. Lenhard Rudolph
 Head of Administration: Dr. Daniele Barthel
  Chairman of Board of Trustees: Dennys Klein
 
  VAT No: DE 153 925 464
  Register of Associations: No. 230296, Amtsgericht Jena
  Tax Number: 162/141/08228
 
 
 
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-- 
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Larson-Anderson 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
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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Robert Hanson
http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.16b.zip

--- should fix this refeshing problem.


On Thu, Jan 16, 2014 at 2:01 PM, Robert Hanson hans...@stolaf.edu wrote:

 Yes, I think I found it. *delay 0.01 *should work even though *refresh *does
 not:



 *set echo top leftecho working...*

 *delay 0.01*
 *echo*


 Please try that; I'll also get *refresh *working. Testing now.



 On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
 jaime.prilu...@weizmann.ac.il wrote:

 Rolf: Thank you for testing on other browsers and platforms. While
 developing I stay on Mac.

 Bob: I hope that this detailed report might help you find a solution for
 the problem.

 Jaim

 On Jan 16, 2014, at 8:14 PM, Rolf Huehne rhue...@fli-leibniz.de wrote:

  On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
  This might explain the erratic behaviour. It seems to work now and
 then, with not clear pattern.
 
  Eve the simple example by Angel at
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console,
 is not working. It will freeze while calculating, render the surface, and
 maybe draw and erase the message in a fast sequence.
 
  Since you used 'Jmol' in your earlier posts in this thread I assumed you
  were referring to the Java version. But since you are now using 'JSmol
  console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
  (
 http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5
 ).
 
  I can see the same behaviour there as you reported it if I invoke the
  command 'isosurface solvent'. But it seems to have a clear browser
  dependent pattern:
 
  With Chromium 31 on Linux the Please wait... message is never
  displayed before the isosurface is calculated.
 
  With Firefox 26 on Linux the Please wait... message is displayed
  before the isosurface is calculated the first time the command is
  invoked after page load. Any further time it is not.
 
  Another browser-specific difference is that Firefox is totally
  unresponsive during the isosurface calculation while Chromium stays
  responsive.
 
  Regards,
  Rolf
 
  --
 
  Rolf Huehne
  Postdoc
 
  Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
  Beutenbergstrasse 11
  07745 Jena, Germany
 
  Phone:   +49 3641 65 6205
  Fax: +49 3641 65 6210
  E-Mail:  rhue...@fli-leibniz.de
  Website: http://www.fli-leibniz.de
 
Scientific Director: Prof. Dr. K. Lenhard Rudolph
 Head of Administration: Dr. Daniele Barthel
  Chairman of Board of Trustees: Dennys Klein
 
  VAT No: DE 153 925 464
  Register of Associations: No. 230296, Amtsgericht Jena
  Tax Number: 162/141/08228
 
 
 
 --
  CenturyLink Cloud: The Leader in Enterprise Cloud Services.
  Learn Why More Businesses Are Choosing CenturyLink Cloud For
  Critical Workloads, Development Environments  Everything In Between.
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 --
 Robert M. Hanson
 Larson-Anderson 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




-- 
Robert M. Hanson
Larson-Anderson 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
--
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Critical Workloads, Development Environments  Everything In Between.
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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Christopher Masi
Angel,

Yes, I think I’m calling the JSmol.min.js file first.
In the header of the html page, I’ve got this

script type=text/javascript src=../../reuse/JSmol.min.js/script
script type=text/javascript src=../../reuse/Jmol.js/script 
!--location of renamed Jmol2.js library--
script type=text/javascript
var Info = {
j2sPath: ../../reuse/j2s,
use: HTML5
};
Jmol._alertNoBinary = false;
/script

If I put the Jmol.js call first, not surprisingly, nothing works (the 
application doesn’t load). 
In the body of the page I’ve got

script type=text/javascript
jmolHtml('center');
jmolInitialize(../../reuse); //required 
jmolApplet(400, 'load o_atom_2s.cub.gz;  spacefill .01; 
bgcolor=255,255,255;','o_atom'); 
jmolHtml('br');   
[…]
/script

When the serverURL is put between lines 38 and 47 of the jmol2.js file like this

Jmol.Info = {
  
  jarPath: java,
  jarFile: ,
  j2sPath: j2s,
  use: HTML5, // could be JAVA or HTML5
  serverURL: http://wine-and-crackers.local/chem/reuse/php/jsmol.php;,
disableJ2SLoadMonitor: false,
disableInitialConsole: true
  
}

I get an error in a dialog box that says 
Error connecting to server: 
http://your.server.here/jsmol.php?call=getRawDataFromDatabasedatabase=_query=http%3A%2F%2Fwine-and-crackers.local%2Fchem%2Forganic%2Fmo_plain%2Fo_atom_2s.cub.gzencoding=base64”

The JSmol window shows an error that says “unrecognized file format for file 
[…]cub.gz”

and the error console says 
[Error] Failed to load resource: A server with the specified hostname could 
not be found.” (There’s more if you want the whole list.)

Maybe I’ve screwed something up…
I was trying to go the minimal effort route, and since I call jmolInitialize 
from my Jmol scripts I tried to follow these directions here 
(http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#JSmol for using the 
Jmol2.js method). 
Previously, everything was stored in a directory I call “reuse” so I don’t have 
to have multiple copies of the things I want to use on multiple pages.

The directory 
/chem/reuse  contains
renamed Jmol2.js file
jsmol.min.js file 
j2s directory
php directory which contains the jsmol.php file

As long as it works when I include the “serverURL:” in each of the html file 
that I create (and it does work) I’m ok with that.

Thanks,
Chris

On Jan 16, 2014, at 12:33 PM, Angel Herráez angel.herr...@uah.es wrote:

 Chris, are you calling Jmol2.js before or after JSmol.min.js?
 That could be a reason for parameters not being applied.
 
 JSmol.min.js includes some defaults.
 
 I think you need Jmol2.js after it.
 
 
 
 
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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Angel Herráez
Hi Chris

Uff that's complex to diagnose.
I'm not sure what is going wrong; it does sound reasonable.

I wold try to pool data and avoid defining Info values in two places. I.e., 
move 
all declarattion into Jmol2.js or (less likely) into the page

Or, at least if unavoidable, don't declare var Jmol in the page but assign 
values directly like

Jmol.Info.j2sPath = ../../reuse/j2s;
Jmol.Info.use = HTML5;

(anyway, those should not be needed at all since you have them in Jmol2 
already)


It may happen that by using 
var Info = { etc
in the page you are cancelling all that is done in the Jmol2 file --not sure



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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Jaime Prilusky
Thank you for the new version.
I would say that now the sequence is as follows:

it starts calculating the surface, freezing the browser
then appears the message, draws, disappears the message.

The message should appear before starting the long calculation time.

Again, this is on Mac. Maybe other platforms behave better.
Jaim

On Jan 16, 2014, at 9:20 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.16b.zip

--- should fix this refeshing problem.


On Thu, Jan 16, 2014 at 2:01 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:
Yes, I think I found it. delay 0.01 should work even though refresh does not:

set echo top left
echo working...
delay 0.01

echo


Please try that; I'll also get refresh working. Testing now.



On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
Rolf: Thank you for testing on other browsers and platforms. While developing I 
stay on Mac.

Bob: I hope that this detailed report might help you find a solution for the 
problem.

Jaim

On Jan 16, 2014, at 8:14 PM, Rolf Huehne 
rhue...@fli-leibniz.demailto:rhue...@fli-leibniz.de wrote:

 On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, 
 with not clear pattern.

 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.

 Since you used 'Jmol' in your earlier posts in this thread I assumed you
 were referring to the Java version. But since you are now using 'JSmol
 console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
 (http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).

 I can see the same behaviour there as you reported it if I invoke the
 command 'isosurface solvent'. But it seems to have a clear browser
 dependent pattern:

 With Chromium 31 on Linux the Please wait... message is never
 displayed before the isosurface is calculated.

 With Firefox 26 on Linux the Please wait... message is displayed
 before the isosurface is calculated the first time the command is
 invoked after page load. Any further time it is not.

 Another browser-specific difference is that Firefox is totally
 unresponsive during the isosurface calculation while Chromium stays
 responsive.

 Regards,
 Rolf

 --

 Rolf Huehne
 Postdoc

 Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
 Beutenbergstrasse 11
 07745 Jena, Germany

 Phone:   +49 3641 65 6205tel:%2B49%203641%2065%206205
 Fax: +49 3641 65 6210tel:%2B49%203641%2065%206210
 E-Mail:  rhue...@fli-leibniz.demailto:rhue...@fli-leibniz.de
 Website: http://www.fli-leibniz.dehttp://www.fli-leibniz.de/

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Head of Administration: Dr. Daniele Barthel
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If nature does not answer first what we want,
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-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900




--
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Larson-Anderson 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


Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Jaime Prilusky
Dear Bob,

On Safari Mac, with jsmol 14.1.6_dev_2014.01.16 , the notice while working 
performs great with delay 0.1 instead of refresh

Thank you for the suggestion.
Jaim

On Jan 16, 2014, at 10:10 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:

Thank you for the new version.
I would say that now the sequence is as follows:

it starts calculating the surface, freezing the browser
then appears the message, draws, disappears the message.

The message should appear before starting the long calculation time.

Again, this is on Mac. Maybe other platforms behave better.
Jaim

On Jan 16, 2014, at 9:20 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.16b.zip

--- should fix this refeshing problem.


On Thu, Jan 16, 2014 at 2:01 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:
Yes, I think I found it. delay 0.01 should work even though refresh does not:

set echo top left
echo working...
delay 0.01

echo


Please try that; I'll also get refresh working. Testing now.



On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
Rolf: Thank you for testing on other browsers and platforms. While developing I 
stay on Mac.

Bob: I hope that this detailed report might help you find a solution for the 
problem.

Jaim

On Jan 16, 2014, at 8:14 PM, Rolf Huehne 
rhue...@fli-leibniz.demailto:rhue...@fli-leibniz.de wrote:

 On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, 
 with not clear pattern.

 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.

 Since you used 'Jmol' in your earlier posts in this thread I assumed you
 were referring to the Java version. But since you are now using 'JSmol
 console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
 (http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).

 I can see the same behaviour there as you reported it if I invoke the
 command 'isosurface solvent'. But it seems to have a clear browser
 dependent pattern:

 With Chromium 31 on Linux the Please wait... message is never
 displayed before the isosurface is calculated.

 With Firefox 26 on Linux the Please wait... message is displayed
 before the isosurface is calculated the first time the command is
 invoked after page load. Any further time it is not.

 Another browser-specific difference is that Firefox is totally
 unresponsive during the isosurface calculation while Chromium stays
 responsive.

 Regards,
 Rolf

 --

 Rolf Huehne
 Postdoc

 Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
 Beutenbergstrasse 11
 07745 Jena, Germany

 Phone:   +49 3641 65 6205tel:%2B49%203641%2065%206205
 Fax: +49 3641 65 6210tel:%2B49%203641%2065%206210
 E-Mail:  rhue...@fli-leibniz.demailto:rhue...@fli-leibniz.de
 Website: http://www.fli-leibniz.dehttp://www.fli-leibniz.de/

   Scientific Director: Prof. Dr. K. Lenhard Rudolph
Head of Administration: Dr. Daniele Barthel
 Chairman of Board of Trustees: Dennys Klein

 VAT No: DE 153 925 464
 Register of Associations: No. 230296, Amtsgericht Jena
 Tax Number: 162/141/08228


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it is better to take what answer we get.

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




--
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[Jmol-users] Saving files to central server

2014-01-16 Thread James
Hi,

If you have a central database of models located on a remote server (like
the PDB), and you are using JSmol as a local viewer and editor, how would
you save to the central server, rather than the local machine?

I know Jmol 13+ could do this by sending the output of write to a URL,
but I assume one should no longer be developing with Jmol. Or do I have
this wrong, and both will be developed in parallel?

Sincerely,
James Ryley
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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Marcey, David
Bob, Angel, Christopher,

Thanks for all your help so far with the gzipped files.

Still not working.

Any advice would be GREATLY appreciated.

Thanks in advance,
David


Here is what I’ve done (thanks Bob, for these instructions):

1. Opened JSmol.min.js and added js/Jmol2.js to it.
2. Saved that file as: Jmol.js and placed in directory above my jsmol exhibits
3. Also placed the folders “java” and “j2s” and “php” in the directory above 
the exhibits
4. Edited the new Jmol.js file (combined as above) to point to the 
http://[...]/jsmol.php file on our server (in the php directory)

My exhibit files (e.g. molecule.html) have contain the following:

script type=text/javascript
//   USER'S SETTINGS:
var side = left
var w = 60
var JmolPath = ../
//[…]

//[…]
script type=text/javascript
jmolInitialize(JmolPath, JmolAppletSigned0.jar)
jmolSetAppletColor(#ff) //same as page; you could choose another if you 
prefer
jmolApplet(100%, 'background [xff]; load 1ehz.pdb;
// […]

So, my directory structure looks like:

Jmol (folder)

*   j2s (folder)
*   Java (folder)
*   php (folder)
*   Jmol.js (file)
*   Some Exhibit (folder)
   *   somemolecule.html (exhibit file)
   *   .pbd

Exhibits with .pdb unzipped load molecules well.
Exhibits with .pdb gzipped yield an “unrecognized file format” error 
message.
——


~~~
~~~
David J. Marcey
Fletcher Jones Professor of Developmental Biology
CLU, 60 West Olsen Road., MC#3700
Thousand Oaks, CA  91360
mar...@clunet.edu
ph: 805-493-3263
fax: 805-493-3392
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~~
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~~~
~~~

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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Robert Hanson
nah. impossible.  I wonder if what you are seeing is the time it takes to
load the modular components. If you have turned off the loading monitor,
you may think nothing is happening -- or the calculation has started. I
have a quite variable connection here in Jamaica (especially working
through my VPN), and just now I saw very slow component loading while that
command was processed.  Take a look at
http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm -- middle column, half-way
down: echo/surface test. I'm guessing the flash is the calculation.
everything before that is file loading.

Bob


On Thu, Jan 16, 2014 at 3:10 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.il wrote:

  Thank you for the new version.
 I would say that now the sequence is as follows:

  it starts calculating the surface, freezing the browser
 then appears the message, draws, disappears the message.

  The message should appear before starting the long calculation time.

  Again, this is on Mac. Maybe other platforms behave better.
 Jaim

  On Jan 16, 2014, at 9:20 PM, Robert Hanson hans...@stolaf.edu wrote:

  http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.16b.zip

  --- should fix this refeshing problem.


 On Thu, Jan 16, 2014 at 2:01 PM, Robert Hanson hans...@stolaf.edu wrote:

   Yes, I think I found it. *delay 0.01 *should work even though *refresh
 *does not:



 *set echo top left echo working... *

 *delay 0.01 *
  *echo*


  Please try that; I'll also get *refresh *working. Testing now.



 On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
 jaime.prilu...@weizmann.ac.il wrote:

 Rolf: Thank you for testing on other browsers and platforms. While
 developing I stay on Mac.

 Bob: I hope that this detailed report might help you find a solution for
 the problem.

 Jaim

 On Jan 16, 2014, at 8:14 PM, Rolf Huehne rhue...@fli-leibniz.de wrote:

  On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
  This might explain the erratic behaviour. It seems to work now and
 then, with not clear pattern.
 
  Eve the simple example by Angel at
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol
 Console, is not working. It will freeze while calculating, render the
 surface, and maybe draw and erase the message in a fast sequence.
 
  Since you used 'Jmol' in your earlier posts in this thread I assumed
 you
  were referring to the Java version. But since you are now using 'JSmol
  console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
  (
 http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5
 ).
 
  I can see the same behaviour there as you reported it if I invoke the
  command 'isosurface solvent'. But it seems to have a clear browser
  dependent pattern:
 
  With Chromium 31 on Linux the Please wait... message is never
  displayed before the isosurface is calculated.
 
  With Firefox 26 on Linux the Please wait... message is displayed
  before the isosurface is calculated the first time the command is
  invoked after page load. Any further time it is not.
 
  Another browser-specific difference is that Firefox is totally
  unresponsive during the isosurface calculation while Chromium stays
  responsive.
 
  Regards,
  Rolf
 
  --
 
  Rolf Huehne
  Postdoc
 
  Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
  Beutenbergstrasse 11
  07745 Jena, Germany
 
  Phone:   +49 3641 65 6205
  Fax: +49 3641 65 6210
  E-Mail:  rhue...@fli-leibniz.de
  Website: http://www.fli-leibniz.de
 
Scientific Director: Prof. Dr. K. Lenhard Rudolph
 Head of Administration: Dr. Daniele Barthel
  Chairman of Board of Trustees: Dennys Klein
 
  VAT No: DE 153 925 464
  Register of Associations: No. 230296, Amtsgericht Jena
  Tax Number: 162/141/08228
 
 
 
 --
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  Learn Why More Businesses Are Choosing CenturyLink Cloud For
  Critical Workloads, Development Environments  Everything In Between.
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Re: [Jmol-users] Problem with JSmol 14.0.4 and gzipped files

2014-01-16 Thread Robert Hanson
You can only load binary files from your local machine if you are using
FireFox, I believe. And maybe just on a PC. I can't remember. Any chance
that is your problem?

What is happening is that your machine does not support asynchronous binary
file transfer using AJAX, so it has to go to a server and get the server to
convert that GZIP file to BASE64, transfer it, convert it back to GZIP,
then decode that. But it can't go to the server with a local call - or at
least that could never work (because it is a local file) and you get that
error message. So even if you had the right server call, this would not
work locally.

I need to get the newer Jmol2.js out there -- It should read:

Jmol.Info = {

  //jarPath: java,
  //jarFile: jmolAppletSigned.jar,
  //signed: true,
  //j2sPath: j2s,
  use: HTML5, // could be JAVA or HTML5
  serverURL: http://wine-and-crackers.local/chem/reuse/php/jsmol.php;,
disableJ2SLoadMonitor: false,
disableInitialConsole: true

}

Those lines need uncommenting only if your page doesn't call
jmolInitialize() or you want to override that call.






On Thu, Jan 16, 2014 at 2:23 PM, Christopher Masi cm...@westfield.ma.eduwrote:

 Angel,

 Yes, I think I’m calling the JSmol.min.js file first.
 In the header of the html page, I’ve got this

 script type=text/javascript src=../../reuse/JSmol.min.js/script
 script type=text/javascript src=../../reuse/Jmol.js/script
 !--location of renamed Jmol2.js library--
 script type=text/javascript
 var Info = {
 j2sPath: ../../reuse/j2s,
 use: HTML5
 };
 Jmol._alertNoBinary = false;
 /script

 If I put the Jmol.js call first, not surprisingly, nothing works (the
 application doesn’t load).
 In the body of the page I’ve got

 script type=text/javascript
 jmolHtml('center');
 jmolInitialize(../../reuse); //required
 jmolApplet(400, 'load o_atom_2s.cub.gz;  spacefill .01;
 bgcolor=255,255,255;','o_atom');
 jmolHtml('br');
 […]
 /script

 When the serverURL is put between lines 38 and 47 of the jmol2.js file
 like this

 Jmol.Info = {

   jarPath: java,
   jarFile: ,
   j2sPath: j2s,
   use: HTML5, // could be JAVA or HTML5
   serverURL: http://wine-and-crackers.local/chem/reuse/php/jsmol.php
 ,
 disableJ2SLoadMonitor: false,
 disableInitialConsole: true

 }

 I get an error in a dialog box that says
 Error connecting to server:
 http://your.server.here/jsmol.php?call=getRawDataFromDatabasedatabase=_query=http%3A%2F%2Fwine-and-crackers.local%2Fchem%2Forganic%2Fmo_plain%2Fo_atom_2s.cub.gzencoding=base64”

 The JSmol window shows an error that says “unrecognized file format for
 file […]cub.gz”

 and the error console says
 [Error] Failed to load resource: A server with the specified hostname
 could not be found.” (There’s more if you want the whole list.)

 Maybe I’ve screwed something up…
 I was trying to go the minimal effort route, and since I call
 jmolInitialize from my Jmol scripts I tried to follow these directions here
 (http://wiki.jmol.org/index.php/Jmol_JavaScript_Object#JSmol for using
 the Jmol2.js method).
 Previously, everything was stored in a directory I call “reuse” so I don’t
 have to have multiple copies of the things I want to use on multiple pages.

 The directory
 /chem/reuse  contains
 renamed Jmol2.js file
 jsmol.min.js file
 j2s directory
 php directory which contains the jsmol.php file

 As long as it works when I include the “serverURL:” in each of the html
 file that I create (and it does work) I’m ok with that.

 Thanks,
 Chris

 On Jan 16, 2014, at 12:33 PM, Angel Herráez angel.herr...@uah.es wrote:

 Chris, are you calling Jmol2.js before or after JSmol.min.js?
 That could be a reason for parameters not being applied.

 JSmol.min.js includes some defaults.

 I think you need Jmol2.js after it.





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Re: [Jmol-users] Saving files to central server

2014-01-16 Thread Robert Hanson
Data is sent to a server via a simple http call, which can be a POST or
not. This can be done with a WRITE command, but you can also just use the
load() function. The key is to have ?POST? in the URL being loaded and
then if you want specifically the PNGJ binary data sent, you add _PNGJBIN_
to that.

 x = load(http://myserver/myfile.php?POST?_PNGJBIN_name=testing;)

If you want to say, send an XYZ file to the server, you might do this:

print load(http://myserver?POST?name=t.xyzdata=; + write(xyz))

since that will POST

name=t.xyzdata=[...xyz file data here...]

to http://myserver

(but I see there is a bug there preventing this working)



Bob


On Thu, Jan 16, 2014 at 3:42 PM, James ja...@ryley.com wrote:

 Hi,

 If you have a central database of models located on a remote server (like
 the PDB), and you are using JSmol as a local viewer and editor, how would
 you save to the central server, rather than the local machine?

 I know Jmol 13+ could do this by sending the output of write to a URL,
 but I assume one should no longer be developing with Jmol. Or do I have
 this wrong, and both will be developed in parallel?

 Sincerely,
 James Ryley




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Re: [Jmol-users] display echo while calculating

2014-01-16 Thread Jaime Prilusky
I would say that this is not a delay caused by loading, unless modules or model 
get unloaded in the middle.

The Scene Authoring Tool in Proteopedia allows me to render and remove 
isosurface over and over again on the same loaded model with the click of a 
button. All components should be already available when requesting the same 
operation for a second or third time.

Besides, only using 'delay 0.1' instead of 'refresh' allows for the working 
message to appear at the expected times in the same overall structure. This is 
good enough for the purpose of keeping the user aware that something's going on.

Jaim

On Jan 17, 2014, at 4:12 AM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

nah. impossible.  I wonder if what you are seeing is the time it takes to load 
the modular components. If you have turned off the loading monitor, you may 
think nothing is happening -- or the calculation has started. I have a quite 
variable connection here in Jamaica (especially working through my VPN), and 
just now I saw very slow component loading while that command was processed.  
Take a look at http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm -- middle 
column, half-way down: echo/surface test. I'm guessing the flash is the 
calculation. everything before that is file loading.

Bob


On Thu, Jan 16, 2014 at 3:10 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
Thank you for the new version.
I would say that now the sequence is as follows:

it starts calculating the surface, freezing the browser
then appears the message, draws, disappears the message.

The message should appear before starting the long calculation time.

Again, this is on Mac. Maybe other platforms behave better.
Jaim

On Jan 16, 2014, at 9:20 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:

http://chemapps.stolaf.edu/jmol/zip/jmol-14.1.6_2014.01.16b.zip

--- should fix this refeshing problem.


On Thu, Jan 16, 2014 at 2:01 PM, Robert Hanson 
hans...@stolaf.edumailto:hans...@stolaf.edu wrote:
Yes, I think I found it. delay 0.01 should work even though refresh does not:

set echo top left
echo working...
delay 0.01

echo


Please try that; I'll also get refresh working. Testing now.



On Thu, Jan 16, 2014 at 1:27 PM, Jaime Prilusky 
jaime.prilu...@weizmann.ac.ilmailto:jaime.prilu...@weizmann.ac.il wrote:
Rolf: Thank you for testing on other browsers and platforms. While developing I 
stay on Mac.

Bob: I hope that this detailed report might help you find a solution for the 
problem.

Jaim

On Jan 16, 2014, at 8:14 PM, Rolf Huehne 
rhue...@fli-leibniz.demailto:rhue...@fli-leibniz.de wrote:

 On 01/16/2014 06:14 PM, Jaime Prilusky wrote:
 This might explain the erratic behaviour. It seems to work now and then, 
 with not clear pattern.

 Eve the simple example by Angel at 
 http://wiki.jmol.org/index.php/Loading_Notice , pasted in JSmol Console, is 
 not working. It will freeze while calculating, render the surface, and maybe 
 draw and erase the message in a fast sequence.

 Since you used 'Jmol' in your earlier posts in this thread I assumed you
 were referring to the Java version. But since you are now using 'JSmol
 console' I have also tested it in the 'Jena3D Viewer' with JSmol/HTML5
 (http://jenalib.fli-leibniz.de/cgi-bin/3d_mapping.pl?CODE=3croAPPLET=html5).

 I can see the same behaviour there as you reported it if I invoke the
 command 'isosurface solvent'. But it seems to have a clear browser
 dependent pattern:

 With Chromium 31 on Linux the Please wait... message is never
 displayed before the isosurface is calculated.

 With Firefox 26 on Linux the Please wait... message is displayed
 before the isosurface is calculated the first time the command is
 invoked after page load. Any further time it is not.

 Another browser-specific difference is that Firefox is totally
 unresponsive during the isosurface calculation while Chromium stays
 responsive.

 Regards,
 Rolf

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