# HG changeset patch
# User bgruening
# Date 1377068832 14400
# Node ID 17a3f755d472d7b047b0bc62dfe3651dc4f74ef7
# Parent  f653fd06f055f7a3a85a92a0e5a30b22398e078b
Uploaded

diff -r f653fd06f055 -r 17a3f755d472 jmoleditor/Jmoleditor/Scilligence.JSDraw.js
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/jmoleditor/Jmoleditor/Scilligence.JSDraw.js	Wed Aug 21 03:07:12 2013 -0400
@@ -0,0 +1,15 @@
+//////////////////////////////////////////////////////////////////////////////////
+//
+// JSDraw™ and JsSDF
+// Version 1.3.2.2012-1-27
+//
+// JSDraw™ 1.3.2 is built on Dojo 1.7.0 (http://www.dojotoolkit.org/)
+//
+// Copyright (c) 2009-2012 Scilligence
+// - Free for academia
+// - Please contact [support@scilligence.com] for commercial licenses
+//   http://wwww.jsdraw.com/
+//
+//////////////////////////////////////////////////////////////////////////////////
+
+eval(function (p, a, c, k, e, r) { e = function (c) { return (c < a ? '' : e(parseInt(c / a))) + ((c = c % a) > 35 ? 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d=1d(q){1b b;if(4D.9G!=1c&&4D.9G.3G!=1c&&4D.9G.oe!=1c&&q.6C(4D.9G.oe)!=1c)b=4D.9G.3G;1i if(4D.8B!=1c&&4D.8B.3G!=1c)b=4D.8B.3G;if(b==1c){3s("fS-to-3D is o8 o9 oa.");1e}1f.cL(b,1d(a){1O.2Y.lm(c,a)},{q:q,fe:"2R"})};1b e=4D.8B!=1c&&4D.3G.6Q!=1c?4D.8B.6Q:"7D 1u lj 5b, HW, b5 nz.:";1f.di("<1G 2J=\'"+1f.2f()+"1G/8B.2b\'>fS to 8s",e,"","HX",d,1f.2f()+"jL/8B.2b",vL)},rq:1d(b){1b c={6Q:"HY HZ"};if(b.1n.I0){c.6d=1m;c.4E=1m}1f.l2("<1G 2J=\'"+1f.2f()+"1G/6s.2b\'>dB 4q","7D 2G a bb (*.lw,*.I1,*.7I):",4D.3G+"?4h=I2",1d(a){1O.2Y.oi(b,a)},1c,c)},oi:1d(a,b){1b c=1f.4p.fM.6d;a.f9(b.9A,1c,!c)},rt:1d(a){if(1O.2Y.6Y==1c){1b b=1f.1l(1c,"1C","7D 2G a bb 1u:",{1y:"l7",8Y:"9s"});1b c=1f.1l(b,"2G");1f.1l(c,"gq");1f.4b(c,1O.2Y.nv,1c,1t);1b s=1f.1l(b,"1C",1c,{nG:"c5",3M:"2c"});1b d=1f.1l(s,"3n","<1G 2J=\'"+1f.2f()+"1G/8o.2b\'>a7 ...");1w.1J(d,"2U",1d(e){1O.2Y.ou();e.2l()});1O.2Y.6Y=1q 2X("<1G 2J=\'"+1f.2f()+"1G/7G.2b\'>a7 4q",b);1O.2Y.6Y.bs=c}1O.2Y.6Y.9h=a;1O.2Y.6Y.3K();1O.2Y.6Y.bs.8i=0},ou:1d(){1b a=1O.2Y.6Y.bs.1K;1b b={nP:"4j",cO:"3j",nT:"1X."+a};2L(a){1j"lw":b.9A=1O.2Y.6Y.9h.ku();1k;1j"bw":b.9A=1O.2Y.6Y.9h.k3();1k;1j"m7":b.9A=1O.2Y.I5(1O.2Y.6Y.9h.rx());1k}1f.ct(4D.3G+"?4h=o3",b,"fT");1O.2Y.6Y.3g()}};1r.3e={3e:1c,9Y:1c,I7:"7H:I9-Ia-Ib-Ic-Id",Ie:"7H:If-Ig-Ih-Ii-Ij",Ik:"7H:Il-Im-Io-Ip-Iq",ow:"7H:oy-oz-oC-oE-oG",oR:"7H:IA-IB-IC-IE-IF",p6:"7H:IH-II-IJ-IK-IL",pd:"7H:IN-IO-IP-IQ-IR",pj:"7H:IT-IU-IV-IW-IX",pz:"7H:IZ-J0-J1-J2-J3",pG:"7H:J5-J6-J7-J8-J9",8X:"7H:oy-oz-oC-oE-oG",6y:1d(a){if(1f.5O)1a.pK(a);1i 1a.pX(a)},pX:1d(a){if(1a.3e==1c){1b b=1f.1l(1c,"1C");1f.1l(b,"1C","7D 2m-bi 6t Jd, eC bi 8y, Je bi a7 3n:",{1Z:"9H"});1a.3e=1f.1l(b,"Jf",1c,{1y:"n3",2i:"nx",7j:"7f 5r 6j"},{1u:"lj/x-lx",Jg:0});if(1a.3e!=1c){1b d=1f.1l(b,"1C",1c,{3M:"2c"});1b c=1f.1l(d,"3n","8y 8p 8s");1w.1J(c,"2U",1d(){1r.3e.qk()});1a.9Y=1q 2X("8y 8p",b)}}if(1a.3e==1c||1a.3e.qt){3s("5C 8p eb");1e}1a.9Y.3K(1c,Jj);1a.9Y.2R=a;5Z{1a.3e.4e();1a.3e.ba()}6J(e){1a.3e.qt=1m;1a.9Y.3g(1m)}},qk:1d(){1a.9Y.3g();1b a=1a.3e.Jk(1);if(a!=1c&&a.1g>90){1a.9Y.2R.2h();1a.9Y.2R.5z(a)}1i{3s("5C 3i to 6y")}},pK:1d(a){if(1a.3e==1c){if(1a.qA()==1t){3s("5C 8p eb");1e}1b b=1f.1l(2C.4v,"1C",1c,{2H:"3j"});1a.3e=1f.1l(b,"6c",1c,{1y:"5r",2i:"5r"},{Jm:1a.8X})}if(1a.3e==1c||1a.3e.kl==1c){3s("5C 8p eb");1e}1a.3e.kl.4e();1a.3e.Jo.6y();1b c=1a.3e.kl.uO("lj/x-Jp-6i");if(c!=1c&&c.1g>90){a.2h();a.5z(c)}1i{3s("5C 8p 3i on sm")}},qA:1d(){1b a=1m;1b b="";b=b+"5Z\\n";b=b+"{\\n";b=b+"	// dp 12.0\\n";b=b+"	1b qS = 1q ad(\\"Js.av\\");\\n";b=b+"	1r.3e.8X = 1r.3e.ow; qS=\'\';\\n";b=b+"} 6J(Ju)\\n";b=b+"{\\n";b=b+"	5Z\\n";b=b+"	{\\n";b=b+"		// dp 11.0\\n";b=b+"		1b qY = 1q ad(\\"Jw.av\\");\\n";b=b+"		1r.3e.8X = 1r.3e.oR; qY=\'\';\\n";b=b+"	} 6J(Jx)\\n";b=b+"	{\\n";b=b+"		5Z\\n";b=b+"		{\\n";b=b+"			// dp 10.0\\n";b=b+"			1b qZ = 1q ad(\\"Jz.av\\");\\n";b=b+"			1r.3e.8X = 1r.3e.p6; qZ=\'\';\\n";b=b+"		} 6J(JA)\\n";b=b+"		{\\n";b=b+"			5Z\\n";b=b+"			{\\n";b=b+"				// dp 9.0\\n";b=b+"				1b r9 = 1q ad(\\"JC.av\\");\\n";b=b+"				1r.3e.8X = 1r.3e.pd; r9=\'\';\\n";b=b+"			} 6J(e9)\\n";b=b+"			{\\n";b=b+"				5Z\\n";b=b+"				{\\n";b=b+"					// dp 8.0\\n";b=b+"					1b ra = 1q ad(\\"JE.av\\");\\n";b=b+"					1r.3e.8X = 1r.3e.pj; ra=\'\';\\n";b=b+"				} 6J(e8)\\n";b=b+"				{\\n";b=b+"					5Z\\n";b=b+"					{\\n";b=b+"						// 5Z 7.0\\n";b=b+"						// JF is JG in 7.0 JH, JI JJ \\"rc.av\\" JL be JM.\\n";b=b+"						1b rd = 1q ad(\\"rc.av.7.0\\");\\n";b=b+"						1r.3e.8X = 1r.3e.pz; rd=\'\';\\n";b=b+"					} 6J(e7)\\n";b=b+"					{\\n";b=b+"						5Z\\n";b=b+"						{\\n";b=b+"							// 5Z 6.0\\n";b=b+"							1b re = 1q ad(\\"JP.JQ.0\\");\\n";b=b+"							1r.3e.8X = 1r.3e.pG; re=\'\';\\n";b=b+"						} 6J(e6)\\n";b=b+"						{\\n";b=b+"							// 5C kR JR\\n";b=b+"							JS = 1t;\\n";b=b+"						}\\n";b=b+"					}\\n";b=b+"				}";b=b+"			}";b=b+"		}";b=b+"	}";b=b+"}";bx(b);1e a}};1r.h7={dh:1c,4J:1c,7W:1c,2R:1c,3K:1d(a,b){1a.2R=a;1a.7W=b;1a.jV();1a.dh.3K(1c,JU);1a.4J.1K=b.2k.9l==1c?"":b.2k.9l},rl:1d(){1b s=1a.4J.1K.ay();if(s=="")s=1c;if(s==1a.7W.9l)1e;1a.2R.2h();1a.7W.2k.9l=s;1a.2R.2j(1m)},jV:1d(){if(1a.dh!=1c)1e;1b a=1f.1l(1c,"1C");1f.1l(a,"1C","q5 fP:");1a.4J=1f.1l(a,"6z",1c,{1y:"vC",2i:"n9",JW:"JX",JY:"JZ"});1b d=1f.1l(a,"1C",1c,{3M:"2c"});1b b=1f.1l(d,"3n","<1G 2J=\'"+1f.2f()+"1G/8o.2b\'>lq");1w.1J(b,"2U",1d(){1r.h7.rl();1r.h7.dh.3g()});1a.dh=1q 2X("fP 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diff -r f653fd06f055 -r 17a3f755d472 jmoleditor/Jmoleditor/editor.htm
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/jmoleditor/Jmoleditor/editor.htm	Wed Aug 21 03:07:12 2013 -0400
@@ -0,0 +1,71 @@
+<!--
+//////////////////////////////////////////////////////////////////////////////////
+//
+JSDraw
+// Copyright Scilligence Corporation, 2009-2012
+// http://www.scilligence.com/
+//
+//////////////////////////////////////////////////////////////////////////////////
+-->
+
+<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" >
+<head>
+<title>JSDraw - A Javascript Chemical Structure Editor/Viewer</title>
+<meta http-equiv="X-UA-Compatible" content="IE=edge" >
+<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
+
+<script src="http://ajax.googleapis.com/ajax/libs/dojo/1.6/dojo/dojo.xd.js" type="text/javascript"></script>
+<script type="text/javascript" src='Scilligence.JSDraw.js'></script>
+
+
+</head>
+<body>
+
+<h2>Paint your structure and add it to Galaxy!</h2>
+
+<table border=1><tr><td>
+Editor:<br />
+<div class='JSDraw' id="test" style="width: 760px; height: 300px;border:1px solid gray" ondatachange='molchange'
+    dataformat='molfile' data=''></div>
+</td></tr></table>
+<button onclick='document.getElementById("data_type").value ="mol";document.getElementById("galaxyData").value = JSDraw.get("test").getMolfile();document.getElementById("galaxyform").submit();'>Export Molfile to Galaxy</button>
+<button onclick='document.getElementById("data_type").value ="smi";document.getElementById("galaxyData").value = JSDraw.get("test").getSmiles();document.getElementById("galaxyform").submit();'>Export Smiles to Galaxy</button>
+
+<form name="galaxyform" id="galaxyform" enctype="multipart/form-data" action="" method="post">
+    <input name='galaxyData' id='galaxyData' type='hidden' value='' />
+    <input name='data_type' id='data_type' type='hidden' value='mol' />
+    <input name='tool_id' id='tool_id' type='hidden' value='' />
+</form>
+
+<br />
+Mol. Weight: <label id='mw' style='width:120px;font-weight:bold'></label>
+Formula: <label id='formula' style='width:300px;font-weight:bold'></label>
+
+<script type="text/javascript">
+    JSDraw.init();
+
+    function molchange(jsdraw) {
+    document.getElementById('formula').innerHTML = jsdraw.getFormula(true);
+    document.getElementById('mw').innerHTML = jsdraw.getMolWeight();
+    }
+
+    function getParameterByName(name)
+    {
+      name = name.replace(/[\[]/, "\\\[").replace(/[\]]/, "\\\]");
+      var regexS = "[\\?&]" + name + "=([^&#]*)";
+      var regex = new RegExp(regexS);
+      var results = regex.exec(window.location.search);
+      if(results == null)
+        return "";
+      else
+        return decodeURIComponent(results[1].replace(/\+/g, " "));
+    }
+
+    document.getElementById('tool_id').value = getParameterByName('tool_id') ;
+
+    document.getElementById('galaxyform').action = getParameterByName('GALAXY_URL')+"?tool_id="+getParameterByName('tool_id')+"&URL="+getParameterByName('URL')+" " ;
+
+</script>
+
+</body>
+</html>
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diff -r f653fd06f055 -r 17a3f755d472 jmoleditor/jmoleditor.py
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/jmoleditor/jmoleditor.py	Wed Aug 21 03:07:12 2013 -0400
@@ -0,0 +1,79 @@
+#!/usr/bin/env python
+# Retrieves data from external data source applications and stores in a dataset file.
+# Data source application parameters are temporarily stored in the dataset file.
+import socket, urllib, sys, os
+from galaxy import eggs #eggs needs to be imported so that galaxy.util can find docutils egg...
+from galaxy.util.json import from_json_string, to_json_string
+import galaxy.model # need to import model before sniff to resolve a circular import dependency
+from galaxy.datatypes import sniff
+from galaxy.datatypes.registry import Registry
+from galaxy.jobs import TOOL_PROVIDED_JOB_METADATA_FILE
+
+assert sys.version_info[:2] >= ( 2, 4 )
+
+def stop_err( msg ):
+    sys.stderr.write( msg )
+    sys.exit()
+
+GALAXY_PARAM_PREFIX = 'GALAXY'
+GALAXY_ROOT_DIR = os.path.realpath( os.path.join( os.path.split( os.path.realpath( __file__ ) )[0], '..', '..' ) )
+GALAXY_DATATYPES_CONF_FILE = os.path.join( GALAXY_ROOT_DIR, 'datatypes_conf.xml' )
+
+def load_input_parameters( filename, erase_file = True ):
+    datasource_params = {}
+    try:
+        json_params = from_json_string( open( filename, 'r' ).read() )
+        datasource_params = json_params.get( 'param_dict' )
+    except:
+        json_params = None
+        for line in open( filename, 'r' ):
+            try:
+                line = line.strip()
+                fields = line.split( '\t' )
+                datasource_params[ fields[0] ] = fields[1]
+            except:
+                continue
+    if erase_file:
+        open( filename, 'w' ).close() #open file for writing, then close, removes params from file
+    return json_params, datasource_params
+
+def __main__():
+    filename = sys.argv[1]
+    try:
+        max_file_size = int( sys.argv[2] )
+    except:
+        max_file_size = 0
+    
+    job_params, params = load_input_parameters( filename )
+    if job_params is None: #using an older tabular file
+        enhanced_handling = False
+        job_params = dict( param_dict = params )
+        job_params[ 'output_data' ] =  [ dict( out_data_name = 'output',
+                                               ext = 'data',
+                                               file_name = filename,
+                                               extra_files_path = None ) ]
+        job_params[ 'job_config' ] = dict( GALAXY_ROOT_DIR=GALAXY_ROOT_DIR, GALAXY_DATATYPES_CONF_FILE=GALAXY_DATATYPES_CONF_FILE, TOOL_PROVIDED_JOB_METADATA_FILE = TOOL_PROVIDED_JOB_METADATA_FILE )
+    else:
+        enhanced_handling = True
+        json_file = open( job_params[ 'job_config' ][ 'TOOL_PROVIDED_JOB_METADATA_FILE' ], 'w' ) #specially named file for output junk to pass onto set metadata
+
+    datatypes_registry = Registry()
+    datatypes_registry.load_datatypes( root_dir = job_params[ 'job_config' ][ 'GALAXY_ROOT_DIR' ], config = job_params[ 'job_config' ][ 'GALAXY_DATATYPES_CONF_FILE' ] )
+
+    URL = params.get( 'URL', None ) #using exactly URL indicates that only one dataset is being downloaded
+    URL_method = params.get( 'URL_method', None )
+    simpleD = params.get('galaxyData')
+    # The Python support for fetching resources from the web is layered. urllib uses the httplib
+    # library, which in turn uses the socket library.  As of Python 2.3 you can specify how long
+    # a socket should wait for a response before timing out. By default the socket module has no
+    # timeout and can hang. Currently, the socket timeout is not exposed at the httplib or urllib2
+    # levels. However, you can set the default timeout ( in seconds ) globally for all sockets by
+    # doing the following.
+    socket.setdefaulttimeout( 600 )
+    cur_filename = params.get('output')
+    outputfile = open( cur_filename, 'w' ).write( simpleD )
+    
+if __name__ == "__main__": __main__()
+
+
+
diff -r f653fd06f055 -r 17a3f755d472 jmoleditor/jmoleditor.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/jmoleditor/jmoleditor.xml	Wed Aug 21 03:07:12 2013 -0400
@@ -0,0 +1,51 @@
+<tool id="jmoleditor" name="JMol Editor" tool_type="data_source">
+    <description>A Chemical Structure Editor</description>
+    <command interpreter="python">jmoleditor.py $output</command>
+    <inputs action="http://localhost:8000/Jmoleditor/editor.htm" check_values="false" method="GET">
+        <param name="GALAXY_URL" type="baseurl" value="/tool_runner" />
+        <param name="URL" type="hidden" value="http://localhost:8000/Jmoleditor/editor.htm" />
+        <param name="tool_id" type="hidden" value="jmoleditor" />
+    </inputs>
+    <request_param_translation>
+        <request_param galaxy_name="URL_method" remote_name="URL_method" missing="post" />
+        <request_param galaxy_name="URL" remote_name="URL" missing="" />
+        <request_param galaxy_name="galaxyData" remote_name="galaxyData" missing="?" />
+        <request_param galaxy_name="data_type" remote_name="data_type" missing="txt" />
+        <request_param galaxy_name="output_label" remote_name="data_type" missing="txt" >
+            <value_translation>
+                <value galaxy_value="Molecule" remote_value="mol" />
+                <value galaxy_value="SMILES" remote_value="smi" />
+            </value_translation>
+        </request_param>
+    </request_param_translation>
+    <uihints minwidth="800"/>
+    <outputs>
+        <data name="output" format="smi" label='imported ${output_label} file'>
+            <change_format>
+                <when input="output_label" value="SMILES" format="smi"/>
+            </change_format>
+        </data>
+    </outputs>
+    <options sanitize="False" refresh="True"/>
+    <help>
+
+.. class:: infomark
+
+**What this tool does**
+
+Paint a structure and load it into your Galaxy history.
+
+-----
+
+.. class:: infomark
+
+**Cite**
+
+Jmol_: an open-source Java viewer for chemical structures in 3D
+
+.. _Jmol: http://jmol.sourceforge.net/
+
+    </help>
+</tool>
+
+