Example #1
1
  // ## operation writeChemkinSpecies(ReactionModel,SystemSnapshot)
  public static String writeChemkinSpecies(
      ReactionModel p_reactionModel, SystemSnapshot p_beginStatus) {
    // #[ operation writeChemkinSpecies(ReactionModel,SystemSnapshot)

    StringBuilder result = new StringBuilder();
    result.append("SPECIES\n");

    CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;

    // write inert gas
    for (Iterator iter = p_beginStatus.getInertGas(); iter.hasNext(); ) {
      String name = (String) iter.next();
      result.append('\t' + name + '\n');
    }

    // write species
    for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) {
      Species spe = (Species) iter.next();
      result.append('\t' + spe.getChemkinName() + '\n');
    }

    result.append("END\n");

    return result.toString();

    // #]
  }
Example #2
0
  // ## operation generateSpeciesStatus(ReactionModel,ArrayList,ArrayList,ArrayList)
  private LinkedHashMap generateSpeciesStatus(
      ReactionModel p_reactionModel,
      ArrayList p_speciesChemkinName,
      ArrayList p_speciesConc,
      ArrayList p_speciesFlux) {
    // #[ operation generateSpeciesStatus(ReactionModel,ArrayList,ArrayList,ArrayList)
    int size = p_speciesChemkinName.size();
    if (size != p_speciesConc.size() || size != p_speciesFlux.size())
      throw new InvalidSpeciesStatusException();
    LinkedHashMap speStatus = new LinkedHashMap();
    for (int i = 0; i < size; i++) {
      String name = (String) p_speciesChemkinName.get(i);
      int ID = parseIDFromChemkinName(name);
      Species spe = SpeciesDictionary.getInstance().getSpeciesFromID(ID);
      double conc = ((Double) p_speciesConc.get(i)).doubleValue();
      double flux = ((Double) p_speciesFlux.get(i)).doubleValue();

      System.out.println(
          String.valueOf(spe.getID())
              + '\t'
              + spe.getName()
              + '\t'
              + String.valueOf(conc)
              + '\t'
              + String.valueOf(flux));

      if (conc < 0) {
        double aTol = ReactionModelGenerator.getAtol();
        // if (Math.abs(conc) < aTol) conc = 0;
        // else throw new NegativeConcentrationException("species " + spe.getName() + " has negative
        // conc: " + String.valueOf(conc));
        if (conc < -100.0 * aTol)
          throw new NegativeConcentrationException(
              "Species " + spe.getName() + " has negative concentration: " + String.valueOf(conc));
      }

      SpeciesStatus ss = new SpeciesStatus(spe, 1, conc, flux);
      speStatus.put(spe, ss);
    }
    return speStatus;

    // #]
  }
Example #3
0
  /** @param args the command line arguments */
  public static void main(String[] args) {
    // TODO code application logic here
    Model model;
    String insertstmt;
    String insertmodel = "",
        insertspecies = "",
        insertcompartment = "",
        insertfunction = "",
        insertunitdef = "",
        insertunits = "",
        insertreaction = "",
        insertreactant = "",
        insertproduct = "";
    String insertmodifier = "",
        insertklaw = "",
        insertrules = "",
        insertconstraint = "",
        insertdelay = "",
        inserttrigger = "",
        insertevent = "",
        inserteventassign = "",
        insertparameter = "";
    String insertstatement = "";
    String server, user, password, dbname, filepath;

    String Filedata = "";

    String cwd = System.getProperty("user.dir");

    if (args.length == 0) {
      server = "localhost";
      user = "******";
      password = "******";
      dbname = "sbmldb2";

      /**
       * Path to extract the SBML files from database, where cwd is
       * "github\db2sbml\dbtosbml_standalone_Project\dbtosbml" so add a folder in this directory and
       * mention folder name instead of extractedbm folder
       */
      filepath = cwd + "\\extractedbm\\";
    } else {
      server = args[0];
      user = args[1];
      password = args[2];
      dbname = args[3];
      filepath = args[4];
    }

    try {
      Filedata = readFileAsString(cwd + "\\sbmldbschema.sql");
    } catch (Exception e) {
      e.printStackTrace();
    }

    Mysqlconn sql = new Mysqlconn(server, user, password, dbname);
    // String modelids.getId() = "MorrisonAllegra" ;

    ASTNode math = null;
    int level = 0, version = 0;

    ArrayList<modellist> modelidlist = sql.getmodels();
    insertstatement =
        "LOCK TABLES `model` WRITE,`species` WRITE,`compartment` WRITE,`functiondefinition` WRITE,";
    insertstatement =
        insertstatement
            + "`listofunitdefinitions` WRITE,`listofunits` WRITE,`reaction` WRITE,`simplespeciesreference` WRITE,";
    insertstatement =
        insertstatement
            + "`modifierspeciesreference` WRITE,`kineticlaw` WRITE,`parameter` WRITE,`sbmlconstraint` WRITE,";
    insertstatement =
        insertstatement
            + "`event` WRITE,`sbmltrigger` WRITE,`delay` WRITE,`eventassignment` WRITE,`rules` WRITE"
            + ";";

    for (modellist modelids : modelidlist) {

      ArrayList<modellist> modellevel = sql.getmodeldetails(modelids.getId());

      for (modellist modellv : modellevel) {
        level = modellv.getlevel();
        version = modellv.getversion();
      }

      SBMLDocument doc = new SBMLDocument(level, version);

      ArrayList<modellist> modellists = sql.getmodeldetails(modelids.getId());

      if (!modellists.isEmpty())
        insertmodel =
            insertmodel
                + "\nInsert Into model (id, name,SBML_level,version,notes,annotation) Values";
      for (modellist models : modellists) {
        insertmodel =
            insertmodel
                + "(\'"
                + models.getId()
                + "\',\'"
                + models.getName()
                + "\',"
                + models.getlevel()
                + ","
                + models.getversion()
                + ",\'"
                + models.getnotes()
                + "\',\'"
                + models.getannotation().toString()
                + "\'),";
        model = doc.createModel(models.getId());
        model.setName(models.getName());
        // System.out.println("model : " + models.getId());
        // model.setNotes(models.getnotes());  // there is some null exception is command line run
        // but run perfectly from netbeans so ommented out
        if (!models.getannotation().equals("")) {
          Annotation annot = new Annotation(models.getannotation().toString());
          model.setAnnotation(annot);
        }
        doc.setModel(model);
      }
      if (!modellists.isEmpty()) {
        insertmodel = insertmodel.substring(0, insertmodel.length() - 1);
        insertmodel = insertmodel + ';';
      }
      //   insertmodel = insertmodel + "\nUNLOCK TABLES;";
      //  System.out.println(insertmodel);

      ArrayList<SpeciesList> specieslist = sql.getspecies(modelids.getId());

      if (!specieslist.isEmpty())
        insertspecies =
            insertspecies
                + "\nInsert Into species (id, name, compartment, initialAmount, initialConcentration,substanceUnits,hasOnlySubstanceUnits,boundaryCondition,constant,conversionFactor,model_id,annotation) Values";
      for (SpeciesList species : specieslist) {
        insertspecies =
            insertspecies
                + "(\'"
                + species.getId()
                + "\',\'"
                + species.getName()
                + "\',\'"
                + species.getcompartment()
                + "\',"
                + species.getia()
                + ","
                + species.getic()
                + ",\'"
                + species.getsu()
                + "\',"
                + species.gethosu()
                + ","
                + species.getbc()
                + ","
                + species.getconstant()
                + ","
                + species.getcf()
                + ",\'"
                + modelids.getId()
                + "\',\'"
                + species.getannotation()
                + "\'),";
        Species sp = doc.getModel().createSpecies(species.getId());
        sp.setName(species.getName());
        sp.setCompartment(species.getcompartment());
        sp.setConstant(species.getconstant());
        sp.setInitialAmount(species.getia());
        sp.setInitialConcentration(species.getic());
        sp.setHasOnlySubstanceUnits(species.gethosu());
        if (doc.getModel().getLevel() == 3) sp.setConversionFactor(species.getcf());
        sp.setBoundaryCondition(species.getbc());
        sp.setSubstanceUnits(species.getsu());
        if (!species.getannotation().equals("")) {
          Annotation annot = new Annotation(species.getannotation().toString());
          sp.setAnnotation(annot);
        }
        // doc.getModel().addSpecies(sp) ;
      }
      if (!specieslist.isEmpty()) {
        insertspecies = insertspecies.substring(0, insertspecies.length() - 1);
        insertspecies = insertspecies + ';';
      }

      ArrayList<CompartmentList> complist = sql.getcompartments(modelids.getId());

      if (!complist.isEmpty())
        insertcompartment =
            insertcompartment
                + "\nInsert Into compartment (id, name,constant,model_id,spacialDimensions,size,units) Values";

      for (CompartmentList comp : complist) {
        insertcompartment =
            insertcompartment
                + "(\'"
                + comp.getId()
                + "\',\'"
                + comp.getName()
                + "\',"
                + comp.getconstant()
                + ",\'"
                + modelids.getId()
                + "\',"
                + comp.getspatialdimensions()
                + ","
                + comp.getsize()
                + ","
                + comp.getunits()
                + "\'),";
        Compartment c = doc.getModel().createCompartment(comp.getId());
        c.setName(comp.getName());
        c.setConstant(comp.getconstant());
        c.setSize(comp.getsize());
        c.setSpatialDimensions(comp.getspatialdimensions());
        if (comp.getspatialdimensions() != 0) c.setUnits(comp.getunits());
        // doc.getModel().addSpecies(sp) ;
      }
      if (!complist.isEmpty()) {
        insertcompartment = insertcompartment.substring(0, insertcompartment.length() - 1);
        insertcompartment = insertcompartment + ';';
      }

      ArrayList<functionList> funclist = sql.getfunctions(modelids.getId());

      if (!funclist.isEmpty())
        insertfunction =
            insertfunction + "\nInsert Into functiondefinition (id, xmlns,model_id) Values";

      for (functionList func : funclist) {
        insertfunction =
            insertfunction
                + "(\'"
                + func.getId()
                + "\',\'"
                + func.getxmlns()
                + "\',\'"
                + modelids.getId()
                + "\'),";
        FunctionDefinition fd = doc.getModel().createFunctionDefinition(func.getId());

        try {
          math = ASTNode.parseFormula(func.getxmlns());
          fd.setMath(math);
        } catch (Exception e) {
          e.printStackTrace();
        }
      }
      if (!funclist.isEmpty()) {
        insertfunction = insertfunction.substring(0, insertfunction.length() - 1);
        insertfunction = insertfunction + ';';
      }

      ArrayList<unitList> unitlist = sql.getunitlist(modelids.getId());

      if (!unitlist.isEmpty())
        insertunitdef =
            insertunitdef + "\nInsert Into listofunitdefinitions (id,name,model_id) Values";

      for (unitList units : unitlist) {
        insertunitdef =
            insertunitdef
                + "(\'"
                + units.getId()
                + "\',\'"
                + units.getName()
                + "\',\'"
                + modelids.getId()
                + "\'),";

        UnitDefinition ud = doc.getModel().createUnitDefinition(units.getId());
        ud.setName(units.getName());
        ArrayList<unitList> unitdeflist = sql.getunitdef(units.getId());

        if (!unitdeflist.isEmpty())
          insertunits =
              insertunits
                  + "\nInsert Into listofunits (listofunitdefinitions_id,kind, scale,exponent,multiplier) Values";

        for (unitList unitdef : unitdeflist) {
          insertunits =
              insertunits
                  + "(\'"
                  + units.getId()
                  + "\',\'"
                  + unitdef.getkind()
                  + "\',"
                  + unitdef.getscale()
                  + ","
                  + unitdef.getexponent()
                  + ","
                  + unitdef.getmultiplier()
                  + "),";
          Unit u = ud.createUnit(Unit.Kind.valueOf(unitdef.getkind()));
          u.setScale(unitdef.getscale());
          u.setExponent(unitdef.getexponent());
          u.setMultiplier(unitdef.getmultiplier());
        }
        // doc.getModel().addSpecies(sp) ;
        if (!unitdeflist.isEmpty()) {
          insertunits = insertunits.substring(0, insertunits.length() - 1);
          insertunits = insertunits + ';';
        }
      }
      if (!unitlist.isEmpty()) {
        insertunitdef = insertunitdef.substring(0, insertunitdef.length() - 1);
        insertunitdef = insertunitdef + ';';
      }

      ArrayList<reactionList> reactionlist = sql.getreactons(modelids.getId());

      if (!reactionlist.isEmpty())
        insertreaction =
            insertreaction
                + "\nInsert Into reaction (id,name, reversible,fast,model_id,compartment,annotation) Values";

      for (reactionList reaction : reactionlist) {
        insertreaction =
            insertreaction
                + "(\'"
                + reaction.getId()
                + "\',\'"
                + reaction.getName()
                + "\',"
                + reaction.getreversible()
                + ","
                + reaction.getfast()
                + ",\'"
                + modelids.getId()
                + "\',\'"
                + reaction.getcompartment()
                + "\',\'"
                + reaction.getannotation()
                + "\'),";
        Reaction rn = doc.getModel().createReaction(reaction.getId());
        rn.setName(reaction.getName());
        if (doc.getModel().getLevel() == 3) rn.setCompartment(reaction.getcompartment());
        rn.setFast(reaction.getfast());
        rn.setReversible(reaction.getreversible());
        if (!reaction.getannotation().equals("")) {
          Annotation annot = new Annotation(reaction.getannotation().toString());
          rn.setAnnotation(annot);
        }

        ArrayList<reactionList> reactantlist = sql.getreactants(reaction.getId());

        if (!reactantlist.isEmpty())
          insertreactant =
              insertreactant
                  + "\nInsert Into simplespeciesreference (reaction_id,species, sboTerm,stoichiometry,speciestype,constant) Values";
        for (reactionList reactant : reactantlist) {
          insertreactant =
              insertreactant
                  + "(\'"
                  + reaction.getId()
                  + "\',\'"
                  + reactant.getspecies()
                  + "\',\'"
                  + reactant.getsboTerm()
                  + "\',"
                  + reactant.getstoichometry()
                  + ","
                  + reactant.getconstant()
                  + ",\'reactants\'),";
          SpeciesReference rt = new SpeciesReference();
          rt.setName(reactant.getspecies());
          rt.setSpecies(reactant.getspecies());
          // rt.setSBOTerm(reactant.getsboTerm());
          rt.setStoichiometry(reactant.getstoichometry());
          //    rt.setConstant(reactant.getconstant());
          rn.addReactant(rt);
        }
        if (!reactantlist.isEmpty()) {
          insertreactant = insertreactant.substring(0, insertreactant.length() - 1);
          insertreactant = insertreactant + ';';
        }

        ArrayList<reactionList> productlist = sql.getproducts(reaction.getId());

        if (!productlist.isEmpty())
          insertproduct =
              insertproduct
                  + "\nInsert Into simplespeciesreference (reaction_id,species, sboTerm,stoichiometry,constant,speciestype) Values";
        for (reactionList product : productlist) {
          insertproduct =
              insertproduct
                  + "(\'"
                  + reaction.getId()
                  + "\',\'"
                  + product.getspecies()
                  + "\',\'"
                  + product.getsboTerm()
                  + "\',"
                  + product.getstoichometry()
                  + ","
                  + product.getconstant()
                  + ",\'products\'),";
          SpeciesReference pr = new SpeciesReference();
          pr.setName(product.getspecies());
          pr.setSpecies(product.getspecies());
          //   pr.setSBOTerm(product.getsboTerm());
          pr.setStoichiometry(product.getstoichometry());
          //    pr.setConstant(product.getconstant());
          rn.addProduct(pr);
        }
        if (!productlist.isEmpty()) {
          insertproduct = insertproduct.substring(0, insertproduct.length() - 1);
          insertproduct = insertproduct + ';';
        }

        ArrayList<reactionList> modifierlist = sql.getmodifiers(reaction.getId());

        if (!modifierlist.isEmpty())
          insertmodifier =
              insertmodifier
                  + "\nInsert Into modifierspeciesreference (reaction_id,species, sboTerm,speciestype) Values";
        for (reactionList modifier : modifierlist) {
          insertmodifier =
              insertmodifier
                  + "(\'"
                  + reaction.getId()
                  + "\',\'"
                  + modifier.getspecies()
                  + "\',\'"
                  + modifier.getsboTerm()
                  + "\',\'modifiers\'),";
          ModifierSpeciesReference m = new ModifierSpeciesReference();
          m.setName(modifier.getspecies());
          m.setSpecies(modifier.getspecies());
          //    m.setSBOTerm(modifier.getsboTerm());
          rn.addModifier(m);
        }
        if (!modifierlist.isEmpty()) {
          insertmodifier = insertmodifier.substring(0, insertmodifier.length() - 1);
          insertmodifier = insertmodifier + ';';
        }

        ArrayList<reactionList> klawlist = sql.getkineticlaws(reaction.getId());

        if (!klawlist.isEmpty())
          insertklaw =
              insertklaw + "\nInsert Into kineticlaw (reaction_id,kid, math,annotation) Values";
        for (reactionList klaw : klawlist) {
          insertklaw =
              insertklaw
                  + "(\'"
                  + reaction.getId()
                  + "\',\'"
                  + klaw.getId()
                  + "\',\'"
                  + klaw.getmath()
                  + "\',\'"
                  + klaw.getannotation()
                  + "\'),";
          KineticLaw kl = rn.createKineticLaw();
          try {
            math = ASTNode.parseFormula(klaw.getmath());
            kl.setMath(math);
            if (!klaw.getannotation().equals("")) {
              Annotation annot = new Annotation(klaw.getannotation().toString());
              kl.setAnnotation(annot);
            }
          } catch (Exception e) {
            e.printStackTrace();
          }
        }
        if (!klawlist.isEmpty()) {
          insertklaw = insertklaw.substring(0, insertklaw.length() - 1);
          insertklaw = insertklaw + ';';
        }
      }
      if (!reactionlist.isEmpty()) {
        insertreaction = insertreaction.substring(0, insertreaction.length() - 1);
        insertreaction = insertreaction + ';';
      }

      ArrayList<parameterList> paralist = sql.getparameters(modelids.getId());

      if (!paralist.isEmpty())
        insertparameter =
            insertparameter
                + "\nInsert Into parameter (id,name,value,units,constant,model_id) Values";

      for (parameterList para : paralist) {
        insertparameter =
            insertparameter
                + "(\'"
                + para.getId()
                + "\',\'"
                + para.getName()
                + "\',"
                + para.getvalue()
                + ","
                + para.getunits()
                + ","
                + para.getconstant()
                + ",\'"
                + modelids.getId()
                + "\'),";
        Parameter par = doc.getModel().createParameter(para.getId());
        par.setName(para.getId());
        par.setConstant(para.getconstant());
        par.setUnits(para.getunits());
        par.setValue(para.getvalue());
      }
      if (!paralist.isEmpty()) {
        insertparameter = insertparameter.substring(0, insertparameter.length() - 1);
        insertparameter = insertparameter + ';';
      }

      ArrayList<constraintList> conslist = sql.getconstraints(modelids.getId());

      if (!conslist.isEmpty())
        insertconstraint =
            insertconstraint + "\nInsert Into sbmlconstraint (math,message,model_id) Values";

      for (constraintList constraint : conslist) {
        insertconstraint =
            insertconstraint
                + "(\'"
                + constraint.getmath()
                + "\',\'"
                + constraint.getmessage()
                + "\',\'"
                + modelids.getId()
                + "\'),";
        Constraint cons = doc.getModel().createConstraint();
        try {
          math = ASTNode.parseFormula(constraint.getmath());
          cons.setMath(math);
          cons.setMessage(constraint.getmessage());
        } catch (Exception e) {
          e.printStackTrace();
        }
      }
      if (!conslist.isEmpty()) {
        insertconstraint = insertconstraint.substring(0, insertconstraint.length() - 1);
        insertconstraint = insertconstraint + ';';
      }

      ArrayList<eventsList> eventlist = sql.getevents(modelids.getId());

      if (!eventlist.isEmpty())
        insertevent =
            insertevent + "\nInsert Into event (id,name,UseValuesFromTriggerTime,model_id) Values";

      for (eventsList events : eventlist) {
        insertevent =
            insertevent
                + "(\'"
                + events.getId()
                + "\',\'"
                + events.getName()
                + "\',"
                + events.getuservalues()
                + ",\'"
                + modelids.getId()
                + "\'),";
        Event ev = doc.getModel().createEvent(events.getId());
        ev.setName(events.getName());
        // ev.setUseValuesFromTriggerTime(events.getuservalues());

        ArrayList<eventsList> triggerlist = sql.gettriggers(events.getId());

        if (!triggerlist.isEmpty())
          inserttrigger =
              inserttrigger
                  + "\nInsert Into sbmltrigger (event_id,initialvalue,persisent,math) Values";
        for (eventsList triggers : triggerlist) {
          Trigger tr = doc.getModel().createTrigger();
          try {
            math = ASTNode.parseFormula(triggers.getmath());
            tr.setMath(math);
            tr.setInitialValue(triggers.getinitialval());
            tr.setPersistent(triggers.getpersistent());
          } catch (Exception e) {
            e.printStackTrace();
          }
        }
        if (!triggerlist.isEmpty()) {
          inserttrigger = inserttrigger.substring(0, insertmodel.length() - 1);
          inserttrigger = inserttrigger + ';';
        }

        ArrayList<eventsList> delaylist = sql.getdelays(events.getId());

        if (!delaylist.isEmpty())
          insertdelay = insertdelay + "\nInsert Into delay (event_id,math) Values";
        for (eventsList delays : delaylist) {
          Delay d = doc.getModel().createDelay();
          try {
            math = ASTNode.parseFormula(delays.getmath());
            d.setMath(math);
          } catch (Exception e) {
            e.printStackTrace();
          }
        }
        if (!delaylist.isEmpty()) {
          insertdelay = insertdelay.substring(0, insertdelay.length() - 1);
          insertdelay = insertdelay + ';';
        }

        ArrayList<eventsList> evasslist = sql.geteventassignments(events.getId());

        if (!evasslist.isEmpty())
          inserteventassign =
              inserteventassign + "\nInsert Into eventassignment (event_id,variable,math) Values";
        for (eventsList evassign : evasslist) {
          EventAssignment ea = doc.getModel().createEventAssignment();
          try {
            math = ASTNode.parseFormula(evassign.getmath());
            ea.setMath(math);
          } catch (Exception e) {
            e.printStackTrace();
          }
        }
        if (!evasslist.isEmpty()) {
          inserteventassign = inserteventassign.substring(0, inserteventassign.length() - 1);
          inserteventassign = inserteventassign + ';';
        }
      }
      if (!eventlist.isEmpty()) {
        insertevent = insertevent.substring(0, insertevent.length() - 1);
        insertevent = insertevent + ';';
      }

      ArrayList<ruleslist> rulelist = sql.getrules(modelids.getId());

      if (!rulelist.isEmpty())
        insertrules = insertrules + "\nInsert Into rules (id,math,ruletype,model_id) Values";
      for (ruleslist rules : rulelist) {
        insertrules =
            insertrules
                + "(\'"
                + rules.getId()
                + "\',\'"
                + rules.getmath()
                + "\',\'"
                + rules.getruletype()
                + "\',\'"
                + modelids.getId()
                + "\'),";
        if (rules.getruletype().equals("assignmentrule")) {
          Rule r = doc.getModel().createAssignmentRule();
          r.setMetaId(rules.getId());
          try {
            math = ASTNode.parseFormula(rules.getmath());
            r.setMath(math);
          } catch (Exception e) {
            e.printStackTrace();
          }
        }
      }
      if (!rulelist.isEmpty()) {
        insertrules = insertrules.substring(0, insertrules.length() - 1);
        insertrules = insertrules + ';';
      }

      SBMLWriter writer = new SBMLWriter();
      try {
        String Path = filepath + modelids.getId() + ".xml";
        writer.write(doc, Path);

        DocumentBuilderFactory documentBuilderFactory = DocumentBuilderFactory.newInstance();
        DocumentBuilder documentBuilder = documentBuilderFactory.newDocumentBuilder();
        Document document = documentBuilder.parse(Path);
        Element root = document.getDocumentElement();
        Element newdataset = document.createElement("dataset");
        root.appendChild(newdataset);

        ArrayList<dataset> datasetlist = sql.getdataset(modelids.getId());
        for (dataset ds : datasetlist) {
          // System.out.println(ds.getexpcond());

          Element name = document.createElement("experimentalcondition");
          name.setAttribute("bioelement", ds.getbioel());
          name.setAttribute("name", ds.getName());
          name.setAttribute("descr", ds.getdescr());
          name.setAttribute("expcond", ds.getexpcond());
          name.setAttribute("value", String.valueOf(ds.getvalue()));
          name.setAttribute("type", ds.gettype());
          name.setAttribute("uri", ds.geturi());
          newdataset.appendChild(name);
        }

        root.appendChild(newdataset);
        DOMSource source = new DOMSource(document);

        TransformerFactory transformerFactory = TransformerFactory.newInstance();
        Transformer transformer = transformerFactory.newTransformer();
        transformer.setOutputProperty(OutputKeys.INDENT, "yes");
        transformer.setOutputProperty(OutputKeys.METHOD, "xml");
        transformer.setOutputProperty("{http://xml.apache.org/xslt}indent-amount", "4");
        StreamResult result = new StreamResult(filepath + modelids.getId() + "d.xml");
        transformer.transform(source, result);
        System.out.println(
            "Files : "
                + modelids.getId()
                + ".xml and "
                + modelids.getId()
                + "d.xml have been generated successfully !!!");

      } catch (Exception e) {
        e.printStackTrace();
      }

      insertstatement =
          insertstatement
              + "\n\n"
              + insertmodel
              + "\n"
              + insertspecies
              + "\n"
              + insertcompartment
              + "\n"
              + insertfunction;
      insertstatement =
          insertstatement
              + "\n"
              + insertparameter
              + "\n"
              + insertreaction
              + "\n"
              + insertreactant
              + "\n"
              + insertproduct;
      insertstatement =
          insertstatement
              + "\n"
              + insertmodifier
              + "\n"
              + insertklaw
              + "\n"
              + insertunitdef
              + "\n"
              + insertunits;
      insertstatement =
          insertstatement
              + "\n"
              + insertrules
              + "\n"
              + insertconstraint
              + "\n"
              + insertevent
              + "\n"
              + inserttrigger
              + "\n"
              + insertdelay
              + "\n"
              + inserteventassign;

      insertcompartment = "";
      insertmodel = "";
      insertspecies = "";

      // System.out.println("document : " + doc);
    }
    insertstatement = insertstatement + "\nUNLOCK TABLES;";
    Filedata = Filedata + "\n\n\n" + insertstatement;

    try {
      wrtireStringToFile(Filedata, filepath + "sbmldb.sql");
    } catch (IOException e) {
      e.printStackTrace();
    }
    // System.out.println(insertstatement);
  }
Example #4
0
  // ## operation writeReactorInputFile(ReactionModel,ReactionTime,ReactionTime,SystemSnapshot)
  public boolean writeReactorInputFile(
      ReactionModel p_reactionModel,
      ReactionTime p_beginTime,
      ReactionTime p_endTime,
      SystemSnapshot p_beginStatus) {
    // #[ operation writeReactorInputFile(ReactionModel,ReactionTime,ReactionTime,SystemSnapshot)
    // construct "input" string
    String input = "<?xml version=\"1.0\" standalone=\"no\"?>" + "\n";

    String dir = System.getProperty("RMG.workingDirectory");
    if (!dir.endsWith("/")) dir += "/";
    String dtd = dir + "software/reactorModel/documentTypeDefinitions/reactorInput.dtd";
    input += "<!DOCTYPE reactorinput SYSTEM \"" + dtd + "\">" + "\n";

    input += "<reactorinput>" + "\n";
    input += "<header>" + "\n";
    input += "<title>Reactor Input File</title>" + "\n";
    input +=
        "<description>RMG-generated file used to call an external reactor model</description>"
            + "\n";
    input += "</header>" + "\n";
    input += "<inputvalues>" + "\n";
    input += "<integrationparameters>" + "\n";
    input += "<reactortype>" + reactorType + "</reactortype>" + "\n";
    input +=
        "<starttime units=\""
            + p_beginTime.getUnit()
            + "\">"
            + MathTool.formatDouble(p_beginTime.getTime(), 15, 6)
            + "</starttime>"
            + "\n";
    input +=
        "<endtime units=\""
            + p_endTime.getUnit()
            + "\">"
            + MathTool.formatDouble(p_endTime.getTime(), 15, 6)
            + "</endtime>"
            + "\n";
    //      input += "<starttime units=\"" + p_beginTime.unit + "\">" +
    // MathTool.formatDouble(p_beginTime.time,15,6) +  "</starttime>" + "\n";
    //      input += "<endtime units=\"" + p_endTime.unit + "\">" +
    // MathTool.formatDouble(p_endTime.time,15,6) +  "</endtime>" + "\n";
    input += "<rtol>" + rtol + "</rtol>" + "\n";
    input += "<atol>" + atol + "</atol>" + "\n";
    input += "</integrationparameters>" + "\n";
    input += "<chemistry>" + "\n";
    input += "</chemistry>" + "\n";
    input += "<systemstate>" + "\n";
    input +=
        "<temperature units=\"K\">"
            + MathTool.formatDouble(p_beginStatus.getTemperature().getK(), 15, 6)
            + "</temperature>"
            + "\n";
    input +=
        "<pressure units=\"Pa\">"
            + MathTool.formatDouble(p_beginStatus.getPressure().getPa(), 15, 6)
            + "</pressure>"
            + "\n";
    for (Iterator iter = p_beginStatus.getSpeciesStatus(); iter.hasNext(); ) {
      SpeciesStatus spcStatus = (SpeciesStatus) iter.next();
      Species thisSpecies = spcStatus.getSpecies();
      CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
      if (cerm.containsAsReactedSpecies(thisSpecies)) {
        String spcChemkinName = thisSpecies.getChemkinName();
        double concentration = spcStatus.getConcentration();
        input +=
            "<amount units=\"molPerCm3\" speciesid=\""
                + spcChemkinName
                + "\">"
                + concentration
                + "</amount>"
                + "\n";
      }
    }
    for (Iterator iter = p_beginStatus.getInertGas(); iter.hasNext(); ) {
      String name = (String) iter.next();
      double conc = p_beginStatus.getInertGas(name);
      if (conc != 0.0)
        input +=
            "<amount units=\"molPerCm3\" speciesid=\"" + name + "\">" + conc + "</amount>" + "\n";
    }
    input += "</systemstate>" + "\n";
    input += "</inputvalues>" + "\n";
    input += "</reactorinput>" + "\n";

    // write "input" string to file
    try {
      String file = "chemkin/reactorInput.xml";
      FileWriter fw = new FileWriter(file);
      fw.write(input);
      fw.close();
      return true;
    } catch (Exception e) {
      System.out.println("Error in writing reactorInput.xml!");
      System.out.println(e.getMessage());
      return false;
    }

    // #]
  }
Example #5
0
  // ## operation writeChemkinThermo(ReactionModel)
  public static String writeChemkinThermo(ReactionModel p_reactionModel) {
    // #[ operation writeChemkinThermo(ReactionModel)
    /*
     String thermoHeader = "! neon added by pey (20/6/04) - used thermo for Ar\n";
    thermoHeader += "Ne                120186Ne  1               G  0300.00   5000.00  1000.00      1\n";
    thermoHeader += " 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2\n";
    thermoHeader += "-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00    3\n";
    thermoHeader += " 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02                   4\n";
    thermoHeader += "N2                121286N   2               G  0300.00   5000.00  1000.00      1\n";
    thermoHeader += " 0.02926640e+02 0.01487977e-01-0.05684761e-05 0.01009704e-08-0.06753351e-13    2\n";
    thermoHeader += "-0.09227977e+04 0.05980528e+02 0.03298677e+02 0.01408240e-01-0.03963222e-04    3\n";
    thermoHeader += " 0.05641515e-07-0.02444855e-10-0.01020900e+05 0.03950372e+02                   4\n";
    thermoHeader += "Ar                120186Ar  1               G  0300.00   5000.00  1000.00      1\n";
    thermoHeader += " 0.02500000e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00    2\n";
    thermoHeader += "-0.07453750e+04 0.04366001e+02 0.02500000e+02 0.00000000e+00 0.00000000e+00    3\n";
    thermoHeader += " 0.00000000e+00 0.00000000e+00-0.07453750e+04 0.04366001e+02                   4\n";
         */
    // #]
    String thermoHeader =
        "! The first four sets of polynomial coefficients (Ar, N2, Ne, He) are from         \n";
    thermoHeader +=
        "! THIRD MILLENIUM IDEAL GAS AND CONDENSED PHASE THERMOCHEMICAL DATABASE FOR     \n";
    thermoHeader +=
        "! COMBUSTION WITH UPDATES FROM ACTIVE THERMOCHENICAL TABLES                     \n";
    thermoHeader +=
        "! Authors: Alexander Burcat and Branko Ruscic                                   \n";
    thermoHeader +=
        "!                                                                               \n";
    thermoHeader +=
        "! The rest of the species are estimated by RMG (http://rmg.mit.edu/)            \n";
    // thermoHeader += "! Ar HF298=0.  REF=C.E. Moore 'Atomic Energy Levels' NSRDS-NBS 35 (1971)
    // p.211  \n";
    // thermoHeader += "! NASA Glen (former Lewis) Research Center   (1988)
    //    \n";
    thermoHeader +=
        "Ar                L 6/88Ar  1               G   200.000  6000.000 1000.        1\n";
    thermoHeader +=
        " 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2\n";
    thermoHeader +=
        "-0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00    3\n";
    thermoHeader +=
        " 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43796749E+01                   4\n";
    // thermoHeader += "! N2  HF298= 0.0 KJ  REF=TSIV  Max Lst Sq Error Cp @ 6000 K 0.29%
    //    \n";
    thermoHeader +=
        "N2                G 8/02N   2               G   200.000  6000.000 1000.        1\n";
    thermoHeader +=
        " 2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15    2\n";
    thermoHeader +=
        "-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07    3\n";
    thermoHeader +=
        " 2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00                   4\n";
    // thermoHeader += "!Ne    HF298= 0.0 KJ REF=McBride, Heimel, Ehlers & Gordon
    //    \n";
    // thermoHeader += "!                'Thermodynamic Properties to 6000 K...' NASA SP-3001
    // (1963)   \n";
    thermoHeader +=
        "Ne                L10/90Ne  1               G    200.0   6000.00  1000.0       1\n";
    thermoHeader +=
        " 0.25000000E 01 0.00000000E 00 0.00000000E 00 0.00000000E 00 0.00000000E 00    2\n";
    thermoHeader +=
        "-0.74537500E 03 0.33553227E 01 0.25000000E 01 0.00000000E 00 0.00000000E 00    3\n";
    thermoHeader +=
        " 0.00000000E 00 0.00000000E 00-0.74537498E 03 0.33553227E 01                   4\n";
    // thermoHeader += "7440-59-7
    //    \n";
    // thermoHeader += "He  HF298=0.0 KJ  REF=McBride, Heimel, Ehlers & Gordon "Thermodynamic
    // Properties\n";
    // thermoHeader += "to 6000K ..." NASA SP-3001 1963.
    //    \n";
    thermoHeader +=
        "He REF ELEMENT    L10/90HE 1.   0.   0.   0.G   200.000  6000.000  B   4.00260 1\n";
    thermoHeader +=
        " 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00    2\n";
    thermoHeader +=
        "-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00    3\n";
    thermoHeader +=
        " 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00    4\n\n";

    StringBuilder result = new StringBuilder();
    result.append("THERMO ALL\n");
    result.append("   300.000  1000.000  5000.000\n");
    result.append(thermoHeader);

    CoreEdgeReactionModel cerm = (CoreEdgeReactionModel) p_reactionModel;
    for (Iterator iter = cerm.getSpecies(); iter.hasNext(); ) {
      Species spe = (Species) iter.next();

      if (spe.getNasaThermoSource() != null) {
        result.append("!" + spe.getNasaThermoSource() + "\n");
      }
      result.append(spe.getNasaThermoData() + "\n");
    }
    result.append("END\n");

    // Added by Amrit for Richard's liquid phase chemkin code 05/21/2009
    result.append("\n");

    return result.toString();

    // #]
  }