applicationContext.setHostDescription(host);
applicationContext.setApplicationDeploymentDescription(appDesc);
jobExecutionContext.setApplicationContext(applicationContext);
applicationContext.setServiceDescription(serv);
MessageContext inMessage = new MessageContext();
ActualParameter echo_input = new ActualParameter();
((StringParameterType) echo_input.getType()).setValue("ai");
inMessage.addParameter("molecule_id", echo_input);
ActualParameter geom_mol2 = new ActualParameter(URIParameterType.type);
((URIParameterType) geom_mol2.getType()).setValue("http://ccg-mw1.ncsa.uiuc.edu/cgenff/leoshen/cgenff_project/ai/ai.mol2");
inMessage.addParameter("geom_mol2", geom_mol2);
ActualParameter toppar_main_tgz = new ActualParameter(URIParameterType.type);
((URIParameterType) toppar_main_tgz.getType()).setValue("/home/gridchem/workflow_script/toppar/cgenff/releases/2b7/main.tgz");
inMessage.addParameter("toppar_main_tgz", toppar_main_tgz);
ActualParameter toppar_usr_tgz = new ActualParameter(URIParameterType.type);
((URIParameterType) toppar_usr_tgz.getType()).setValue("gsiftp://trestles.sdsc.edu");
inMessage.addParameter("toppar_usr_tgz", toppar_usr_tgz);
ActualParameter toppar_mol_str = new ActualParameter(URIParameterType.type);
((URIParameterType) toppar_mol_str.getType()).setValue("http://ccg-mw1.ncsa.uiuc.edu/cgenff/leoshen/cgenff_project/ai/toppar/ai.str");
inMessage.addParameter("toppar_mol_str", toppar_mol_str);
ActualParameter molecule_dir_in_tgz = new ActualParameter(URIParameterType.type);
((URIParameterType) molecule_dir_in_tgz.getType()).setValue("");
inMessage.addParameter("molecule_dir_in_tgz", molecule_dir_in_tgz);
ActualParameter GC_UserName = new ActualParameter();
((StringParameterType) GC_UserName.getType()).setValue("leoshen");
inMessage.addParameter("GC_UserName", GC_UserName);
ActualParameter GC_ProjectName = new ActualParameter();
((StringParameterType) GC_ProjectName.getType()).setValue("leoshen");
inMessage.addParameter("GC_ProjectName", GC_ProjectName);
ActualParameter GC_WorkflowName = new ActualParameter();
((StringParameterType) GC_WorkflowName.getType()).setValue("ai__1339258840");
inMessage.addParameter("GC_WorkflowName", GC_WorkflowName);
jobExecutionContext.setInMessageContext(inMessage);
MessageContext outMessage = new MessageContext();
ActualParameter opt_freq_input_gjf = new ActualParameter(URIParameterType.type);
outMessage.addParameter("opt_freq_input_gjf", opt_freq_input_gjf);
ActualParameter charmm_miminized_crd = new ActualParameter(URIParameterType.type);
outMessage.addParameter("charmm_miminized_crd", charmm_miminized_crd);
ActualParameter step1_log = new ActualParameter(URIParameterType.type);
outMessage.addParameter("step1_log", step1_log);
ActualParameter molecule_dir_out_tgz = new ActualParameter(URIParameterType.type);
outMessage.addParameter("molecule_dir_out_tgz", molecule_dir_out_tgz);
ActualParameter gcvars = new ActualParameter(URIParameterType.type);
outMessage.addParameter("gcvars", gcvars);
jobExecutionContext.setOutMessageContext(outMessage);
}