[Nmrshiftdb-devel] CVS: nmrshiftdb/src/java/org/openscience/nmrshiftdb ReadGaussian.java,1.16,1.17

[Stefan K. <sh...@us...>]

Update of /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb
In directory usw-pr-cvs1:/tmp/cvs-serv666/src/java/org/openscience/nmrshiftdb

Modified Files:
	ReadGaussian.java 
Log Message:
Added the links to submit and results


Index: ReadGaussian.java
===================================================================
RCS file: /cvsroot/nmrshiftdb/nmrshiftdb/src/java/org/openscience/nmrshiftdb/ReadGaussian.java,v
retrieving revision 1.16
retrieving revision 1.17
diff -C2 -r1.16 -r1.17
*** ReadGaussian.java	30 May 2002 15:59:17 -0000	1.16
--- ReadGaussian.java	31 May 2002 14:02:20 -0000	1.17
***************
*** 140,144 ****
  			mdlw.writeMolecule(mol);
  			String strucFile = sw.toString().replace(',', '.');
! 			dbmol = sd.saveMolecule(mol, molWithH, strucFile, now, aid.casNumber,"www.nmrshiftdb.org_bulkload_" + now.toString() + "." + time.substring(time.length() - 4) + "ms", userKey, aid.chemicalName);
  			chemNames=sd.chemNames;
  			dbatoms=sd.dbatoms;
--- 140,144 ----
  			mdlw.writeMolecule(mol);
  			String strucFile = sw.toString().replace(',', '.');
! 			dbmol = sd.saveMolecule(mol, molWithH, strucFile, now, aid.casNumber,"www.nmrshiftdb.org_bulkload_" + now.toString() + "." + time.substring(time.length() - 4) + "ms", userKey, aid.chemicalName, "");
  			chemNames=sd.chemNames;
  			dbatoms=sd.dbatoms;
***************
*** 230,234 ****
  			}
  		}
! 		spectrum=sd.saveSpectrum(now, "", dbmol, userKey, (DBSpectrumType)v.get(0), specFile.toString(), nmrshiftdbnr, originalConditions, signalstable, molWithH, "true");
  		String nmrpropsFile = args[1] + "../conf/jetspeed/WEB-INF/conf/NMRShiftDB.properties";
  		String jetspeedpropsFile = args[1] + "../conf/jetspeed/WEB-INF/conf/JetspeedResources.properties";
--- 230,234 ----
  			}
  		}
! 		spectrum=sd.saveSpectrum(now, "", dbmol, userKey, (DBSpectrumType)v.get(0), specFile.toString(), nmrshiftdbnr, originalConditions, signalstable, molWithH, "true", "");
  		String nmrpropsFile = args[1] + "../conf/jetspeed/WEB-INF/conf/NMRShiftDB.properties";
  		String jetspeedpropsFile = args[1] + "../conf/jetspeed/WEB-INF/conf/JetspeedResources.properties";
***************
*** 237,241 ****
  		nmrprops.load(new FileInputStream(nmrpropsFile));
  		jetspeedprops.load(new FileInputStream(jetspeedpropsFile));
! 		AllInOne aio = new AllInOne(dbmol, spectrum, sd.dbconditions, sd.spectrumConditions, sd.signals, sd.shifts, sd.signalAtoms, dbatoms, bondAtoms, dbbonds, chemNames);
  		if (nmrprops.getProperty("writeserializedtodir").equals("true")) {
  			FileWriter out = new FileWriter(nmrprops.getProperty("serializeddir")+File.separatorChar+now.toString().replace(' ','_')+"_"+time.substring(time.length()-4)+"ms"+".ser");
--- 237,241 ----
  		nmrprops.load(new FileInputStream(nmrpropsFile));
  		jetspeedprops.load(new FileInputStream(jetspeedpropsFile));
! 		AllInOne aio = new AllInOne(dbmol, spectrum, sd.dbconditions, sd.spectrumConditions, sd.signals, sd.shifts, sd.signalAtoms, dbatoms, bondAtoms, dbbonds, chemNames, sd.moleculeHyperlinks, sd.spectrumHyperlinks);
  		if (nmrprops.getProperty("writeserializedtodir").equals("true")) {
  			FileWriter out = new FileWriter(nmrprops.getProperty("serializeddir")+File.separatorChar+now.toString().replace(' ','_')+"_"+time.substring(time.length()-4)+"ms"+".ser");
***************
*** 275,280 ****
  			}
  		}
! 		spectrum=sd.saveSpectrum(now, "", dbmol, userKey, (DBSpectrumType)v.get(0), specFile.toString(), nmrshiftdbnr, originalConditions, signalstable, molWithH, "true");
! 		aio = new AllInOne(dbmol, spectrum, sd.dbconditions, sd.spectrumConditions, sd.signals, sd.shifts, sd.signalAtoms, dbatoms, bondAtoms, dbbonds, chemNames);
  		if (nmrprops.getProperty("writeserializedtodir").equals("true")) {
  			FileWriter out = new FileWriter(nmrprops.getProperty("serializeddir")+File.separatorChar+now.toString().replace(' ','_')+"_"+time.substring(time.length()-4)+"ms"+".ser");
--- 275,280 ----
  			}
  		}
! 		spectrum=sd.saveSpectrum(now, "", dbmol, userKey, (DBSpectrumType)v.get(0), specFile.toString(), nmrshiftdbnr, originalConditions, signalstable, molWithH, "true", "");
! 		aio = new AllInOne(dbmol, spectrum, sd.dbconditions, sd.spectrumConditions, sd.signals, sd.shifts, sd.signalAtoms, dbatoms, bondAtoms, dbbonds, chemNames, sd.moleculeHyperlinks, sd.spectrumHyperlinks);
  		if (nmrprops.getProperty("writeserializedtodir").equals("true")) {
  			FileWriter out = new FileWriter(nmrprops.getProperty("serializeddir")+File.separatorChar+now.toString().replace(' ','_')+"_"+time.substring(time.length()-4)+"ms"+".ser");