Hi Geoff, thank you very much, that was actually the problem, now the OBForceField object is set. Sadly, I encountered a new problem: I have OpenBabel installed locally so I did the following:
export BABEL_DATADIR=/home/aklenner/workspace/openBabel/openbabel-2.3.1/data/ export BABEL_LIBDIR=/home/aklenner/workspace/openBabel/build/lib/ export LD_LIBRARY_PATH=/home/aklenner/workspace/openBabel/build/lib running my OBForceField from this shell leads to: *** Open Babel Error in ParseParamFile Cannot open parameter file Exception in thread "AWT-EventQueue-0" java.lang.UnsatisfiedLinkError: org.openbabel.openbabel_javaJNI.OBAtom_GetVector__SWIG_0(JLorg/openbabel/OBAtom;)J at org.openbabel.openbabel_javaJNI.OBAtom_GetVector__SWIG_0(Native Method) at org.openbabel.OBAtom.GetVector(OBAtom.java:268) But I think the data export is correct, because changing the export for BABEL_DATADIR yields a lot of new errors: ============================== *** Open Babel Warning in Init Cannot open types.txt defaulting to compiled data. ============================== *** Open Babel Warning in Init Cannot initialize database ... and a lot more Aynthing I am missing? Best regards, Alex -- Alexander G. Klenner Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI) Schloss Birlinghoven, D-53754 Sankt Augustin Tel.: +49 - 2241 - 14 - 2736 E-mail: [email protected] Internet: http://www.scai.fraunhofer.de ----- Original Message ----- From: "Geoff Hutchison" <[email protected]> To: "Alexander Klenner" <[email protected]> Cc: [email protected] Sent: Tuesday, November 22, 2011 3:58:37 AM Subject: Re: [Open Babel] OBForceField in java > However, calling: > > ff = OBForceField.FindForceField("MMFF94"); > returns null. > Using OBPlugin.List("forcefields"); > > returns: forcefields is not a recognized plugin type. Those with instances of > sub-types loaded are: If you are using one of the current 2.3.x versions, you will need to declare an OBConversion object before trying to find plugins like forcefields. This is an unintended consequence of our change to the library structure and will be fixed in 2.4. So conversion = OBConversion(); should solve your issue. Hope that helps, -Geoff ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
