use of cbit.vcell.biomodel.BioModel in project vcell by virtualcell.
the class PDEExportDataPanel method createSimulationSelector.
private ExportSpecs.SimulationSelector createSimulationSelector() {
ExportSpecs.SimulationSelector simulationSelector = new ExportSpecs.SimulationSelector() {
private ExportSpecs.SimNameSimDataID[] multiSimNameSimDataIDs;
// private ExportSpecs.ExportParamScanInfo exportParamScanInfo;
private int[] selectedParamScanIndexes;
private Simulation[] simulations;
public SimNameSimDataID[] getSelectedSimDataInfo() {
// }
if (multiSimNameSimDataIDs == null) {
return new ExportSpecs.SimNameSimDataID[] { currentSimNameSimDataID };
}
return multiSimNameSimDataIDs;
}
public void selectSimulations() {
getNumAvailableSimulations();
String[][] rowData = new String[simulations.length][5];
for (int i = 0; i < rowData.length; i++) {
rowData[i][0] = simulations[i].getName();
rowData[i][1] = simulations[i].getMeshSpecification().getSamplingSize().toString();
rowData[i][2] = simulations[i].getSolverTaskDescription().getExpectedNumTimePoints() + "";
rowData[i][3] = simulations[i].getSolverTaskDescription().getTimeBounds().getEndingTime() + "";
rowData[i][4] = simulations[i].getSolverTaskDescription().getOutputTimeSpec().getShortDescription();
}
try {
int[] choices = DialogUtils.showComponentOKCancelTableList(PDEExportDataPanel.this, "Choose Sims to export together", new String[] { "Simulation", "Mesh x,y,z", "NumTimePoints", "EndTime", "Output Descr." }, rowData, ListSelectionModel.MULTIPLE_INTERVAL_SELECTION);
if (choices != null) {
multiSimNameSimDataIDs = new ExportSpecs.SimNameSimDataID[choices.length];
for (int i = 0; i < choices.length; i++) {
multiSimNameSimDataIDs[i] = new ExportSpecs.SimNameSimDataID(simulations[choices[i]].getName(), simulations[choices[i]].getSimulationInfo().getAuthoritativeVCSimulationIdentifier(), SimResultsViewer.getParamScanInfo(simulations[choices[i]], (currentSimNameSimDataID == null ? 0 : currentSimNameSimDataID.getDefaultJobIndex())));
}
}
} catch (UserCancelException uce) {
// ignore
}
}
public void selectParamScanInfo() {
String[][] rowData = new String[currentSimNameSimDataID.getExportParamScanInfo().getParamScanJobIndexes().length][currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantNames().length];
for (int i = 0; i < rowData.length; i++) {
for (int j = 0; j < rowData[i].length; j++) {
rowData[i][j] = currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantValues()[i][j];
}
}
try {
int[] choices = DialogUtils.showComponentOKCancelTableList(PDEExportDataPanel.this, "Choose ParameterScans to export together", currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantNames(), rowData, ListSelectionModel.MULTIPLE_INTERVAL_SELECTION);
if (choices != null && choices.length > 0) {
selectedParamScanIndexes = new int[choices.length];
// String[][] selectedParamScanValues = new String[choices.length][currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantNames().length];
for (int i = 0; i < choices.length; i++) {
selectedParamScanIndexes[i] = choices[i];
// for (int j = 0; j < currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantNames().length; j++) {
// selectedParamScanValues[i][j] = currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantValues()[choices[i]][j];
// }
}
// exportParamScanInfo =
// new ExportSpecs.ExportParamScanInfo(selectedParamScanIndexes, selectedParamScanIndexes[0], currentSimNameSimDataID.getExportParamScanInfo().getParamScanConstantNames(), selectedParamScanValues);
} else {
selectedParamScanIndexes = null;
}
} catch (UserCancelException uce) {
// ignore
}
}
public int[] getselectedParamScanIndexes() {
return selectedParamScanIndexes;
}
public int getNumAvailableParamScans() {
if (currentSimNameSimDataID == null || currentSimNameSimDataID.getExportParamScanInfo() == null) {
return 0;
}
return currentSimNameSimDataID.getExportParamScanInfo().getParamScanJobIndexes().length;
}
public int getNumAvailableSimulations() {
if (simulations == null) {
VCDocument thisDocument = (getDataViewerManager() instanceof DocumentWindowManager ? ((DocumentWindowManager) getDataViewerManager()).getVCDocument() : null);
if (thisDocument instanceof BioModel) {
String thisSimContextName = dataInfoProvider.getSimulationModelInfo().getContextName();
SimulationContext[] simContexts = ((BioModel) thisDocument).getSimulationContexts();
SimulationContext thisSimulationContext = null;
for (int i = 0; i < simContexts.length; i++) {
if (thisSimContextName.equals(thisDocument.getName() + "::" + simContexts[i].getName())) {
thisSimulationContext = simContexts[i];
break;
}
}
simulations = thisSimulationContext.getSimulations();
} else if (thisDocument instanceof MathModel) {
simulations = ((MathModel) thisDocument).getSimulations();
} else {
simulations = new Simulation[0];
}
}
return simulations.length;
}
};
return simulationSelector;
}
use of cbit.vcell.biomodel.BioModel in project vcell by virtualcell.
the class ViewGeneratedReactionsPanel method updateShape.
public void updateShape(int selectedRow) {
GeneratedReactionTableRow reactionTableRow = tableModel.getValueAt(selectedRow);
String inputString = reactionTableRow.getExpression();
System.out.println(selectedRow + ": " + inputString);
// ReactionRule newReactionRule = (ReactionRule)RbmUtils.parseReactionRule(inputString, bioModel);
Model tempModel = null;
try {
tempModel = new Model("MyTempModel");
tempModel.addFeature("c0");
} catch (ModelException | PropertyVetoException e1) {
e1.printStackTrace();
}
if (owner != null && owner.getSimulationContext() != null) {
List<MolecularType> mtList = owner.getSimulationContext().getModel().getRbmModelContainer().getMolecularTypeList();
try {
tempModel.getRbmModelContainer().setMolecularTypeList(mtList);
} catch (PropertyVetoException e1) {
e1.printStackTrace();
throw new RuntimeException("Unexpected exception setting " + MolecularType.typeName + " list: " + e1.getMessage(), e1);
}
} else {
// This should not be possible
throw new RuntimeException("Owner or SimulationContext are null.");
}
int arrowIndex = inputString.indexOf("<->");
boolean bReversible = true;
if (arrowIndex < 0) {
arrowIndex = inputString.indexOf("->");
bReversible = false;
}
String left = inputString.substring(0, arrowIndex).trim();
String right = inputString.substring(arrowIndex + (bReversible ? 3 : 2)).trim();
if (left.length() == 0 && right.length() == 0) {
return;
}
// we recover the original rule that generated the flattened reaction we now try to transform back into a fake rule
BNGReaction reactionObject = reactionTableRow.getReactionObject();
String name = reactionObject.getRuleName();
if (name.contains(GeneratedReactionTableModel.reverse)) {
name = name.substring(GeneratedReactionTableModel.reverse.length());
}
if (name.endsWith(ReactionRule.DirectHalf)) {
name = name.substring(0, name.indexOf(ReactionRule.DirectHalf));
}
if (name.endsWith(ReactionRule.InverseHalf)) {
name = name.substring(0, name.indexOf(ReactionRule.InverseHalf));
}
// get the name of the original structure from the original rule and make here another structure with the same name
String strStructure = null;
Structure ruleStructure;
SimulationContext sc = owner.getSimulationContext();
ReactionRule rr = sc.getModel().getRbmModelContainer().getReactionRule(name);
if (rr != null && rr.getStructure() != null) {
strStructure = rr.getStructure().getName();
}
if (strStructure != null) {
if (tempModel.getStructure(strStructure) == null) {
try {
if (rr.getStructure().getTypeName().equals(Structure.TYPE_NAME_MEMBRANE)) {
tempModel.addMembrane(strStructure);
} else {
tempModel.addFeature(strStructure);
}
} catch (ModelException | PropertyVetoException e) {
e.printStackTrace();
}
}
ruleStructure = tempModel.getStructure(strStructure);
} else {
throw new RuntimeException("Failed to recover a Structure name from the Reaction Rule: " + name);
}
// making the fake rules just for display purpose, actually they are the flattened reactions resulted from bngl
// the name is probably not unique, it's likely that many flattened reactions are derived from the same rule
ReactionRule reactionRule = tempModel.getRbmModelContainer().createReactionRule(name, ruleStructure, bReversible);
String regex = "[^!]\\+";
String[] patterns = left.split(regex);
for (String spString : patterns) {
try {
spString = spString.trim();
// if compartments are present, we're cheating big time making some fake compartments just for compartment name display purposes
SpeciesPattern speciesPattern = (SpeciesPattern) RbmUtils.parseSpeciesPattern(spString, tempModel);
strStructure = RbmUtils.parseCompartment(spString, tempModel);
speciesPattern.resolveBonds();
Structure structure;
if (strStructure != null) {
if (tempModel.getStructure(strStructure) == null) {
if (sc.getModel().getStructure(strStructure).getTypeName().equals(Structure.TYPE_NAME_MEMBRANE)) {
tempModel.addMembrane(strStructure);
} else {
tempModel.addFeature(strStructure);
}
}
structure = tempModel.getStructure(strStructure);
} else {
// if nothing explicit for a participant, we use by default the structure of the rule
structure = ruleStructure;
}
reactionRule.addReactant(new ReactantPattern(speciesPattern, structure));
} catch (Throwable ex) {
ex.printStackTrace();
// error (red circle)
SpeciesPatternLargeShape spls = new SpeciesPatternLargeShape(20, 20, -1, shapePanel, true, issueManager);
reactantPatternShapeList.clear();
productPatternShapeList.clear();
reactantPatternShapeList.add(spls);
shapePanel.repaint();
return;
}
}
patterns = right.split(regex);
for (String spString : patterns) {
try {
spString = spString.trim();
SpeciesPattern speciesPattern = (SpeciesPattern) RbmUtils.parseSpeciesPattern(spString, tempModel);
strStructure = RbmUtils.parseCompartment(spString, tempModel);
speciesPattern.resolveBonds();
Structure structure;
if (strStructure != null) {
if (tempModel.getStructure(strStructure) == null) {
if (sc.getModel().getStructure(strStructure).getTypeName().equals(Structure.TYPE_NAME_MEMBRANE)) {
tempModel.addMembrane(strStructure);
} else {
tempModel.addFeature(strStructure);
}
}
structure = tempModel.getStructure(strStructure);
} else {
structure = ruleStructure;
}
// BNGLParser parser = new BNGLParser(new StringReader(sp));
// ASTSpeciesPattern astSpeciesPattern = parser.SpeciesPattern();
// BnglObjectConstructionVisitor constructionVisitor = new BnglObjectConstructionVisitor(tempModel, null, false);
// SpeciesPattern speciesPattern = (SpeciesPattern) astSpeciesPattern.jjtAccept(constructionVisitor, null);
// for(MolecularTypePattern mtp : speciesPattern.getMolecularTypePatterns()) {
// mtp.setParticipantMatchLabel("*");
// }
// System.out.println(speciesPattern.toString());
reactionRule.addProduct(new ProductPattern(speciesPattern, structure));
} catch (Throwable ex) {
ex.printStackTrace();
// error (red circle)
SpeciesPatternLargeShape spls = new SpeciesPatternLargeShape(20, 20, -1, shapePanel, true, issueManager);
reactantPatternShapeList.clear();
productPatternShapeList.clear();
reactantPatternShapeList.add(spls);
shapePanel.repaint();
return;
}
}
// ----------------------------------------------------------------------------------------------------
List<ReactantPattern> rpList = reactionRule.getReactantPatterns();
reactantPatternShapeList.clear();
int xOffset = 20;
int xOffsetRound = 20;
if (rpList != null && rpList.size() > 0) {
for (int i = 0; i < rpList.size(); i++) {
SpeciesPattern sp = rpList.get(i).getSpeciesPattern();
for (MolecularTypePattern mtp : sp.getMolecularTypePatterns()) {
mtp.setParticipantMatchLabel("*");
}
SpeciesPatternLargeShape sps = new SpeciesPatternLargeShape(xOffset, 20, -1, sp, shapePanel, reactionRule, issueManager);
// SpeciesPatternRoundShape sps = new SpeciesPatternRoundShape(xOffsetRound, 20, -1, sp, shapePanel, reactionRule);
if (i < rpList.size() - 1) {
sps.addEndText("+");
} else {
if (reactionRule.isReversible()) {
sps.addEndText("<->");
} else {
sps.addEndText("->");
}
}
xOffset = sps.getRightEnd() + 45;
xOffsetRound = sps.getRightEnd() + 45;
reactantPatternShapeList.add(sps);
}
}
// space for the <-> sign
xOffset += 15;
List<ProductPattern> ppList = reactionRule.getProductPatterns();
productPatternShapeList.clear();
if (ppList != null && ppList.size() > 0) {
for (int i = 0; i < ppList.size(); i++) {
SpeciesPattern sp = ppList.get(i).getSpeciesPattern();
for (MolecularTypePattern mtp : sp.getMolecularTypePatterns()) {
mtp.setParticipantMatchLabel("*");
}
SpeciesPatternLargeShape sps = new SpeciesPatternLargeShape(xOffset, 20, -1, sp, shapePanel, reactionRule, issueManager);
// SpeciesPatternRoundShape sps = new SpeciesPatternRoundShape(xOffset, 20, -1, sp, shapePanel, reactionRule);
if (i < ppList.size() - 1) {
sps.addEndText("+");
}
xOffset = sps.getRightEnd() + 45;
productPatternShapeList.add(sps);
}
}
Dimension preferredSize = new Dimension(xOffset + 90, 50);
shapePanel.setPreferredSize(preferredSize);
shapePanel.repaint();
}
use of cbit.vcell.biomodel.BioModel in project vcell by virtualcell.
the class SEDMLExporter method translateBioModelToSedML.
private void translateBioModelToSedML(String savePath) {
sbmlFilePathStrAbsoluteList.clear();
// models
try {
SimulationContext[] simContexts = vcBioModel.getSimulationContexts();
cbit.vcell.model.Model vcModel = vcBioModel.getModel();
// "urn:sedml:language:sbml";
String sbmlLanguageURN = SUPPORTED_LANGUAGE.SBML_GENERIC.getURN();
String bioModelName = TokenMangler.mangleToSName(vcBioModel.getName());
// String usrHomeDirPath = ResourceUtil.getUserHomeDir().getAbsolutePath();
// to get Xpath string for variables.
SBMLSupport sbmlSupport = new SBMLSupport();
// for model count, task subcount
int simContextCnt = 0;
// for dtaGenerator count.
int varCount = 0;
boolean bSpeciesAddedAsDataGens = false;
String sedmlNotesStr = "";
for (SimulationContext simContext : simContexts) {
String simContextName = simContext.getName();
// export all applications that are not spatial stochastic
if (!(simContext.getGeometry().getDimension() > 0 && simContext.isStoch())) {
// to compute and set the sizes of the remaining structures.
if (!simContext.getGeometryContext().isAllSizeSpecifiedPositive()) {
Structure structure = simContext.getModel().getStructure(0);
double structureSize = 1.0;
StructureMapping structMapping = simContext.getGeometryContext().getStructureMapping(structure);
StructureSizeSolver.updateAbsoluteStructureSizes(simContext, structure, structureSize, structMapping.getSizeParameter().getUnitDefinition());
}
// Export the application itself to SBML, with default overrides
String sbmlString = null;
int level = 2;
int version = 4;
boolean isSpatial = simContext.getGeometry().getDimension() > 0 ? true : false;
SimulationJob simJob = null;
// if (simContext.getGeometry().getDimension() > 0) {
// sbmlString = XmlHelper.exportSBML(vcBioModel, 2, 4, 0, true, simContext, null);
// } else {
// sbmlString = XmlHelper.exportSBML(vcBioModel, 2, 4, 0, false, simContext, null);
// }
//
// TODO: we need to salvage from the SBMLExporter info about the fate of local parameters
// some of them may stay as locals, some others may become globals
// Any of these, if used in a repeated task or change or whatever, needs to be used in a consistent way,
// that is, if a param becomes a global in SBML, we need to refer at it in SEDML as the same global
//
// We'll use:
// Map<Pair <String reaction, String param>, String global> - if local converted to global
// Set<Pair <String reaction, String param>> (if needed?) - if local stays local
//
// local to global translation map
Map<Pair<String, String>, String> l2gMap = null;
if (vcBioModel instanceof BioModel) {
try {
// check if model to be exported to SBML has units compatible with SBML default units (default units in SBML can be assumed only until SBML Level2)
ModelUnitSystem forcedModelUnitSystem = simContext.getModel().getUnitSystem();
if (level < 3 && !ModelUnitSystem.isCompatibleWithDefaultSBMLLevel2Units(forcedModelUnitSystem)) {
forcedModelUnitSystem = ModelUnitSystem.createDefaultSBMLLevel2Units();
}
// create new Biomodel with new (SBML compatible) unit system
BioModel modifiedBiomodel = ModelUnitConverter.createBioModelWithNewUnitSystem(simContext.getBioModel(), forcedModelUnitSystem);
// extract the simContext from new Biomodel. Apply overrides to *this* modified simContext
SimulationContext simContextFromModifiedBioModel = modifiedBiomodel.getSimulationContext(simContext.getName());
SBMLExporter sbmlExporter = new SBMLExporter(modifiedBiomodel, level, version, isSpatial);
sbmlExporter.setSelectedSimContext(simContextFromModifiedBioModel);
// no sim job
sbmlExporter.setSelectedSimulationJob(null);
sbmlString = sbmlExporter.getSBMLFile();
l2gMap = sbmlExporter.getLocalToGlobalTranslationMap();
} catch (ExpressionException | SbmlException e) {
e.printStackTrace(System.out);
throw new XmlParseException(e);
}
} else {
throw new RuntimeException("unsupported Document Type " + vcBioModel.getClass().getName() + " for SBML export");
}
String sbmlFilePathStrAbsolute = savePath + FileUtils.WINDOWS_SEPARATOR + bioModelName + "_" + simContextName + ".xml";
String sbmlFilePathStrRelative = bioModelName + "_" + simContextName + ".xml";
XmlUtil.writeXMLStringToFile(sbmlString, sbmlFilePathStrAbsolute, true);
sbmlFilePathStrAbsoluteList.add(sbmlFilePathStrRelative);
String simContextId = TokenMangler.mangleToSName(simContextName);
sedmlModel.addModel(new Model(simContextId, simContextName, sbmlLanguageURN, sbmlFilePathStrRelative));
// required for mathOverrides, if any
MathMapping mathMapping = simContext.createNewMathMapping();
MathSymbolMapping mathSymbolMapping = mathMapping.getMathSymbolMapping();
// create sedml simulation objects and tasks (mapping each sim with current simContext)
int simCount = 0;
String taskRef = null;
int overrideCount = 0;
for (Simulation vcSimulation : simContext.getSimulations()) {
List<DataGenerator> dataGeneratorsOfSim = new ArrayList<DataGenerator>();
// if simContext is non-spatial stochastic, check if sim is histogram
SolverTaskDescription simTaskDesc = vcSimulation.getSolverTaskDescription();
if (simContext.getGeometry().getDimension() == 0 && simContext.isStoch()) {
long numOfTrials = simTaskDesc.getStochOpt().getNumOfTrials();
if (numOfTrials > 1) {
String msg = "\n\t" + simContextName + " ( " + vcSimulation.getName() + " ) : export of non-spatial stochastic simulation with histogram option to SEDML not supported at this time.";
sedmlNotesStr += msg;
continue;
}
}
// create Algorithm and sedmlSimulation (UniformtimeCourse)
SolverDescription vcSolverDesc = simTaskDesc.getSolverDescription();
// String kiSAOIdStr = getKiSAOIdFromSimulation(vcSolverDesc); // old way of doing it, going directly to the web site
String kiSAOIdStr = vcSolverDesc.getKisao();
Algorithm sedmlAlgorithm = new Algorithm(kiSAOIdStr);
TimeBounds vcSimTimeBounds = simTaskDesc.getTimeBounds();
double startingTime = vcSimTimeBounds.getStartingTime();
String simName = vcSimulation.getName();
UniformTimeCourse utcSim = new UniformTimeCourse(TokenMangler.mangleToSName(simName), simName, startingTime, startingTime, vcSimTimeBounds.getEndingTime(), (int) simTaskDesc.getExpectedNumTimePoints(), sedmlAlgorithm);
// if solver is not CVODE, add a note to utcSim to indicate actual solver name
if (!vcSolverDesc.equals(SolverDescription.CVODE)) {
String simNotesStr = "Actual Solver Name : '" + vcSolverDesc.getDisplayLabel() + "'.";
utcSim.addNote(createNotesElement(simNotesStr));
}
sedmlModel.addSimulation(utcSim);
// add SEDML tasks (map simulation to model:simContext)
// repeated tasks
MathOverrides mathOverrides = vcSimulation.getMathOverrides();
if (mathOverrides != null && mathOverrides.hasOverrides()) {
String[] overridenConstantNames = mathOverrides.getOverridenConstantNames();
String[] scannedConstantsNames = mathOverrides.getScannedConstantNames();
HashMap<String, String> scannedParamHash = new HashMap<String, String>();
HashMap<String, String> unscannedParamHash = new HashMap<String, String>();
for (String name : scannedConstantsNames) {
scannedParamHash.put(name, name);
}
for (String name : overridenConstantNames) {
if (!scannedParamHash.containsKey(name)) {
unscannedParamHash.put(name, name);
}
}
if (!unscannedParamHash.isEmpty() && scannedParamHash.isEmpty()) {
// only parameters with simple overrides (numeric/expression) no scans
// create new model with change for each parameter that has override; add simple task
String overriddenSimContextId = simContextId + "_" + overrideCount;
String overriddenSimContextName = simContextName + " modified";
Model sedModel = new Model(overriddenSimContextId, overriddenSimContextName, sbmlLanguageURN, simContextId);
overrideCount++;
for (String unscannedParamName : unscannedParamHash.values()) {
SymbolTableEntry ste = getSymbolTableEntryForModelEntity(mathSymbolMapping, unscannedParamName);
Expression unscannedParamExpr = mathOverrides.getActualExpression(unscannedParamName, 0);
if (unscannedParamExpr.isNumeric()) {
// if expression is numeric, add ChangeAttribute to model created above
XPathTarget targetXpath = getTargetAttributeXPath(ste, l2gMap);
ChangeAttribute changeAttribute = new ChangeAttribute(targetXpath, unscannedParamExpr.infix());
sedModel.addChange(changeAttribute);
} else {
// non-numeric expression : add 'computeChange' to modified model
ASTNode math = Libsedml.parseFormulaString(unscannedParamExpr.infix());
XPathTarget targetXpath = getTargetXPath(ste, l2gMap);
ComputeChange computeChange = new ComputeChange(targetXpath, math);
String[] exprSymbols = unscannedParamExpr.getSymbols();
for (String symbol : exprSymbols) {
String symbolName = TokenMangler.mangleToSName(symbol);
SymbolTableEntry ste1 = vcModel.getEntry(symbol);
if (ste != null) {
if (ste1 instanceof SpeciesContext || ste1 instanceof Structure || ste1 instanceof ModelParameter) {
XPathTarget ste1_XPath = getTargetXPath(ste1, l2gMap);
org.jlibsedml.Variable sedmlVar = new org.jlibsedml.Variable(symbolName, symbolName, taskRef, ste1_XPath.getTargetAsString());
computeChange.addVariable(sedmlVar);
} else {
double doubleValue = 0.0;
if (ste1 instanceof ReservedSymbol) {
doubleValue = getReservedSymbolValue(ste1);
}
Parameter sedmlParameter = new Parameter(symbolName, symbolName, doubleValue);
computeChange.addParameter(sedmlParameter);
}
} else {
throw new RuntimeException("Symbol '" + symbol + "' used in expression for '" + unscannedParamName + "' not found in model.");
}
}
sedModel.addChange(computeChange);
}
}
sedmlModel.addModel(sedModel);
String taskId = "tsk_" + simContextCnt + "_" + simCount;
Task sedmlTask = new Task(taskId, taskId, sedModel.getId(), utcSim.getId());
sedmlModel.addTask(sedmlTask);
// to be used later to add dataGenerators : one set of DGs per model (simContext).
taskRef = taskId;
} else if (!scannedParamHash.isEmpty() && unscannedParamHash.isEmpty()) {
// only parameters with scans : only add 1 Task and 1 RepeatedTask
String taskId = "tsk_" + simContextCnt + "_" + simCount;
Task sedmlTask = new Task(taskId, taskId, simContextId, utcSim.getId());
sedmlModel.addTask(sedmlTask);
String repeatedTaskId = "repTsk_" + simContextCnt + "_" + simCount;
// TODO: temporary solution - we use as range here the first range
String scn = scannedConstantsNames[0];
String rId = "range_" + simContextCnt + "_" + simCount + "_" + scn;
RepeatedTask rt = new RepeatedTask(repeatedTaskId, repeatedTaskId, true, rId);
// to be used later to add dataGenerators - in our case it has to be the repeated task
taskRef = repeatedTaskId;
SubTask subTask = new SubTask("0", taskId);
rt.addSubtask(subTask);
for (String scannedConstName : scannedConstantsNames) {
ConstantArraySpec constantArraySpec = mathOverrides.getConstantArraySpec(scannedConstName);
String rangeId = "range_" + simContextCnt + "_" + simCount + "_" + scannedConstName;
// list of Ranges, if sim is parameter scan.
if (constantArraySpec != null) {
Range r = null;
System.out.println(" " + constantArraySpec.toString());
if (constantArraySpec.getType() == ConstantArraySpec.TYPE_INTERVAL) {
// ------ Uniform Range
r = new UniformRange(rangeId, constantArraySpec.getMinValue(), constantArraySpec.getMaxValue(), constantArraySpec.getNumValues());
rt.addRange(r);
} else {
// ----- Vector Range
cbit.vcell.math.Constant[] cs = constantArraySpec.getConstants();
ArrayList<Double> values = new ArrayList<Double>();
for (int i = 0; i < cs.length; i++) {
String value = cs[i].getExpression().infix();
values.add(Double.parseDouble(value));
}
r = new VectorRange(rangeId, values);
rt.addRange(r);
}
// list of Changes
SymbolTableEntry ste = getSymbolTableEntryForModelEntity(mathSymbolMapping, scannedConstName);
XPathTarget target = getTargetXPath(ste, l2gMap);
// ASTNode math1 = new ASTCi(r.getId()); // was scannedConstName
ASTNode math1 = Libsedml.parseFormulaString(r.getId());
SetValue setValue = new SetValue(target, r.getId(), simContextId);
setValue.setMath(math1);
rt.addChange(setValue);
} else {
throw new RuntimeException("No scan ranges found for scanned parameter : '" + scannedConstName + "'.");
}
}
sedmlModel.addTask(rt);
} else {
// both scanned and simple parameters : create new model with change for each simple override; add RepeatedTask
// create new model with change for each unscanned parameter that has override
String overriddenSimContextId = simContextId + "_" + overrideCount;
String overriddenSimContextName = simContextName + " modified";
Model sedModel = new Model(overriddenSimContextId, overriddenSimContextName, sbmlLanguageURN, simContextId);
overrideCount++;
String taskId = "tsk_" + simContextCnt + "_" + simCount;
Task sedmlTask = new Task(taskId, taskId, overriddenSimContextId, utcSim.getId());
sedmlModel.addTask(sedmlTask);
// scanned parameters
String repeatedTaskId = "repTsk_" + simContextCnt + "_" + simCount;
// TODO: temporary solution - we use as range here the first range
String scn = scannedConstantsNames[0];
String rId = "range_" + simContextCnt + "_" + simCount + "_" + scn;
RepeatedTask rt = new RepeatedTask(repeatedTaskId, repeatedTaskId, true, rId);
// to be used later to add dataGenerators - in our case it has to be the repeated task
taskRef = repeatedTaskId;
SubTask subTask = new SubTask("0", taskId);
rt.addSubtask(subTask);
for (String scannedConstName : scannedConstantsNames) {
ConstantArraySpec constantArraySpec = mathOverrides.getConstantArraySpec(scannedConstName);
String rangeId = "range_" + simContextCnt + "_" + simCount + "_" + scannedConstName;
// list of Ranges, if sim is parameter scan.
if (constantArraySpec != null) {
Range r = null;
System.out.println(" " + constantArraySpec.toString());
if (constantArraySpec.getType() == ConstantArraySpec.TYPE_INTERVAL) {
// ------ Uniform Range
r = new UniformRange(rangeId, constantArraySpec.getMinValue(), constantArraySpec.getMaxValue(), constantArraySpec.getNumValues());
rt.addRange(r);
} else {
// ----- Vector Range
cbit.vcell.math.Constant[] cs = constantArraySpec.getConstants();
ArrayList<Double> values = new ArrayList<Double>();
for (int i = 0; i < cs.length; i++) {
String value = cs[i].getExpression().infix() + ", ";
values.add(Double.parseDouble(value));
}
r = new VectorRange(rangeId, values);
rt.addRange(r);
}
// use scannedParamHash to store rangeId for that param, since it might be needed if unscanned param has a scanned param in expr.
if (scannedParamHash.get(scannedConstName).equals(scannedConstName)) {
// the hash was originally populated as <scannedParamName, scannedParamName>. Replace 'value' with rangeId for scannedParam
scannedParamHash.put(scannedConstName, r.getId());
}
// create setValue for scannedConstName
SymbolTableEntry ste2 = getSymbolTableEntryForModelEntity(mathSymbolMapping, scannedConstName);
XPathTarget target1 = getTargetXPath(ste2, l2gMap);
ASTNode math1 = new ASTCi(scannedConstName);
SetValue setValue1 = new SetValue(target1, r.getId(), sedModel.getId());
setValue1.setMath(math1);
rt.addChange(setValue1);
} else {
throw new RuntimeException("No scan ranges found for scanned parameter : '" + scannedConstName + "'.");
}
}
// for unscanned parameter overrides
for (String unscannedParamName : unscannedParamHash.values()) {
SymbolTableEntry ste = getSymbolTableEntryForModelEntity(mathSymbolMapping, unscannedParamName);
Expression unscannedParamExpr = mathOverrides.getActualExpression(unscannedParamName, 0);
if (unscannedParamExpr.isNumeric()) {
// if expression is numeric, add ChangeAttribute to model created above
XPathTarget targetXpath = getTargetAttributeXPath(ste, l2gMap);
ChangeAttribute changeAttribute = new ChangeAttribute(targetXpath, unscannedParamExpr.infix());
sedModel.addChange(changeAttribute);
} else {
// check for any scanned parameter in unscanned parameter expression
ASTNode math = Libsedml.parseFormulaString(unscannedParamExpr.infix());
String[] exprSymbols = unscannedParamExpr.getSymbols();
boolean bHasScannedParameter = false;
String scannedParamNameInUnscannedParamExp = null;
for (String symbol : exprSymbols) {
if (scannedParamHash.get(symbol) != null) {
bHasScannedParameter = true;
scannedParamNameInUnscannedParamExp = new String(symbol);
// @TODO check for multiple scannedParameters in expression.
break;
}
}
// (scanned parameter in expr) ? (add setValue for unscanned param in repeatedTask) : (add computeChange to modifiedModel)
if (bHasScannedParameter && scannedParamNameInUnscannedParamExp != null) {
// create setValue for unscannedParamName (which contains a scanned param in its expression)
SymbolTableEntry entry = getSymbolTableEntryForModelEntity(mathSymbolMapping, unscannedParamName);
XPathTarget target = getTargetXPath(entry, l2gMap);
String rangeId = scannedParamHash.get(scannedParamNameInUnscannedParamExp);
// @TODO: we have no range??
SetValue setValue = new SetValue(target, rangeId, sedModel.getId());
setValue.setMath(math);
rt.addChange(setValue);
} else {
// non-numeric expression : add 'computeChange' to modified model
XPathTarget targetXpath = getTargetXPath(ste, l2gMap);
ComputeChange computeChange = new ComputeChange(targetXpath, math);
for (String symbol : exprSymbols) {
String symbolName = TokenMangler.mangleToSName(symbol);
SymbolTableEntry ste1 = vcModel.getEntry(symbol);
// ste1 could be a math parameter, hence the above could return null
if (ste1 == null) {
ste1 = simContext.getMathDescription().getEntry(symbol);
}
if (ste1 != null) {
if (ste1 instanceof SpeciesContext || ste1 instanceof Structure || ste1 instanceof ModelParameter) {
XPathTarget ste1_XPath = getTargetXPath(ste1, l2gMap);
org.jlibsedml.Variable sedmlVar = new org.jlibsedml.Variable(symbolName, symbolName, taskRef, ste1_XPath.getTargetAsString());
computeChange.addVariable(sedmlVar);
} else {
double doubleValue = 0.0;
if (ste1 instanceof ReservedSymbol) {
doubleValue = getReservedSymbolValue(ste1);
} else if (ste instanceof Function) {
try {
doubleValue = ste.getExpression().evaluateConstant();
} catch (Exception e) {
e.printStackTrace(System.out);
throw new RuntimeException("Unable to evaluate function '" + ste.getName() + "' used in '" + unscannedParamName + "' expression : ", e);
}
} else {
doubleValue = ste.getConstantValue();
}
// TODO: shouldn't be s1_init_uM which is a math symbol, should be s0 (so use the ste-something from above)
// TODO: revert to Variable, not Parameter
Parameter sedmlParameter = new Parameter(symbolName, symbolName, doubleValue);
computeChange.addParameter(sedmlParameter);
}
} else {
throw new RuntimeException("Symbol '" + symbol + "' used in expression for '" + unscannedParamName + "' not found in model.");
}
}
sedModel.addChange(computeChange);
}
}
}
sedmlModel.addModel(sedModel);
sedmlModel.addTask(rt);
}
} else {
// no math overrides, add basic task.
String taskId = "tsk_" + simContextCnt + "_" + simCount;
Task sedmlTask = new Task(taskId, taskId, simContextId, utcSim.getId());
sedmlModel.addTask(sedmlTask);
// to be used later to add dataGenerators : one set of DGs per model (simContext).
taskRef = taskId;
}
// add one dataGenerator for 'time' for entire SEDML model.
// (using the id of the first task in model for 'taskRef' field of var since
String timeDataGenPrefix = DATAGENERATOR_TIME_NAME + "_" + taskRef;
DataGenerator timeDataGen = sedmlModel.getDataGeneratorWithId(timeDataGenPrefix);
if (timeDataGen == null) {
// org.jlibsedml.Variable timeVar = new org.jlibsedml.Variable(DATAGENERATOR_TIME_SYMBOL, DATAGENERATOR_TIME_SYMBOL, sedmlModel.getTasks().get(0).getId(), VariableSymbol.TIME);
org.jlibsedml.Variable timeVar = new org.jlibsedml.Variable(DATAGENERATOR_TIME_SYMBOL, DATAGENERATOR_TIME_SYMBOL, taskRef, VariableSymbol.TIME);
ASTNode math = Libsedml.parseFormulaString(DATAGENERATOR_TIME_SYMBOL);
timeDataGen = new DataGenerator(timeDataGenPrefix, timeDataGenPrefix, math);
timeDataGen.addVariable(timeVar);
sedmlModel.addDataGenerator(timeDataGen);
dataGeneratorsOfSim.add(timeDataGen);
}
// add dataGenerators for species
// get species list from SBML model.
String dataGenIdPrefix = "dataGen_" + taskRef;
String[] varNamesList = SimSpec.fromSBML(sbmlString).getVarsList();
for (String varName : varNamesList) {
org.jlibsedml.Variable sedmlVar = new org.jlibsedml.Variable(varName, varName, taskRef, sbmlSupport.getXPathForSpecies(varName));
ASTNode varMath = Libsedml.parseFormulaString(varName);
// "dataGen_" + varCount; - old code
String dataGenId = dataGenIdPrefix + "_" + TokenMangler.mangleToSName(varName);
DataGenerator dataGen = new DataGenerator(dataGenId, dataGenId, varMath);
dataGen.addVariable(sedmlVar);
sedmlModel.addDataGenerator(dataGen);
dataGeneratorsOfSim.add(dataGen);
varCount++;
}
// add DataGenerators for output functions here
ArrayList<AnnotatedFunction> outputFunctions = simContext.getOutputFunctionContext().getOutputFunctionsList();
for (AnnotatedFunction annotatedFunction : outputFunctions) {
Expression functionExpr = annotatedFunction.getExpression();
ASTNode funcMath = Libsedml.parseFormulaString(functionExpr.infix());
// "dataGen_" + varCount; - old code
String dataGenId = dataGenIdPrefix + "_" + TokenMangler.mangleToSName(annotatedFunction.getName());
DataGenerator dataGen = new DataGenerator(dataGenId, dataGenId, funcMath);
String[] functionSymbols = functionExpr.getSymbols();
for (String symbol : functionSymbols) {
String symbolName = TokenMangler.mangleToSName(symbol);
// try to get symbol from model, if null, try simContext.mathDesc
SymbolTableEntry ste = vcModel.getEntry(symbol);
if (ste == null) {
ste = simContext.getMathDescription().getEntry(symbol);
}
if (ste instanceof SpeciesContext || ste instanceof Structure || ste instanceof ModelParameter) {
XPathTarget targetXPath = getTargetXPath(ste, l2gMap);
org.jlibsedml.Variable sedmlVar = new org.jlibsedml.Variable(symbolName, symbolName, taskRef, targetXPath.getTargetAsString());
dataGen.addVariable(sedmlVar);
} else {
double value = 0.0;
if (ste instanceof Function) {
try {
value = ste.getExpression().evaluateConstant();
} catch (Exception e) {
e.printStackTrace(System.out);
throw new RuntimeException("Unable to evaluate function '" + ste.getName() + "' for output function '" + annotatedFunction.getName() + "'.", e);
}
} else {
value = ste.getConstantValue();
}
Parameter sedmlParameter = new Parameter(symbolName, symbolName, value);
dataGen.addParameter(sedmlParameter);
}
}
sedmlModel.addDataGenerator(dataGen);
dataGeneratorsOfSim.add(dataGen);
varCount++;
}
simCount++;
// ignoring output for spatial deterministic (spatial stochastic is not exported to SEDML) and non-spatial stochastic applications with histogram
if (!(simContext.getGeometry().getDimension() > 0)) {
// ignore Output (Plot2d) for non-spatial stochastic simulation with histogram.
boolean bSimHasHistogram = false;
if (simContext.isStoch()) {
long numOfTrials = simTaskDesc.getStochOpt().getNumOfTrials();
if (numOfTrials > 1) {
// not histogram {
bSimHasHistogram = true;
}
}
if (!bSimHasHistogram) {
String plot2dId = "plot2d_" + TokenMangler.mangleToSName(vcSimulation.getName());
Plot2D sedmlPlot2d = new Plot2D(plot2dId, simContext.getName() + "plots");
sedmlPlot2d.addNote(createNotesElement("Plot of all variables and output functions from application '" + simContext.getName() + "' ; simulation '" + vcSimulation.getName() + "' in VCell model"));
List<DataGenerator> dataGenerators = sedmlModel.getDataGenerators();
String xDataRef = sedmlModel.getDataGeneratorWithId(DATAGENERATOR_TIME_NAME + "_" + taskRef).getId();
// add a curve for each dataGenerator in SEDML model
int curveCnt = 0;
for (DataGenerator dataGenerator : dataGeneratorsOfSim) {
// no curve for time, since time is xDateReference
if (dataGenerator.getId().equals(xDataRef)) {
continue;
}
String curveId = "curve_" + curveCnt++;
Curve curve = new Curve(curveId, curveId, false, false, xDataRef, dataGenerator.getId());
sedmlPlot2d.addCurve(curve);
}
sedmlModel.addOutput(sedmlPlot2d);
}
}
}
// end - for 'sims'
} else {
// end if (!(simContext.getGeometry().getDimension() > 0 && simContext.isStoch()))
String msg = "\n\t" + simContextName + " : export of spatial stochastic (Smoldyn solver) applications to SEDML not supported at this time.";
sedmlNotesStr += msg;
}
// end : if-else simContext is not spatial stochastic
simContextCnt++;
}
// if sedmlNotesStr is not null, there were some applications that could not be exported to SEDML (eg., spatial stochastic). Create a notes element and add it to sedml Model.
if (sedmlNotesStr.length() > 0) {
sedmlNotesStr = "\n\tThe following applications in the VCell model were not exported to VCell : " + sedmlNotesStr;
sedmlModel.addNote(createNotesElement(sedmlNotesStr));
}
// error check : if there are no non-spatial deterministic applications (=> no models in SEDML document), complain.
if (sedmlModel.getModels().isEmpty()) {
throw new RuntimeException("No applications in biomodel to export to Sedml.");
}
} catch (Exception e) {
e.printStackTrace(System.out);
throw new RuntimeException("Error adding model to SEDML document : " + e.getMessage());
}
}
use of cbit.vcell.biomodel.BioModel in project vcell by virtualcell.
the class PathwayMapping method createSpeciesContextFromBioPaxObject.
private SpeciesContext createSpeciesContextFromBioPaxObject(BioModel bioModel, PhysicalEntity bioPaxObject, boolean addSubunits) throws Exception {
String name;
if (bioPaxObject.getName().size() == 0) {
name = getSafetyName(bioPaxObject.getID());
} else {
name = getSafetyName(bioPaxObject.getName().get(0));
}
Model model = bioModel.getModel();
SpeciesContext freeSpeciesContext = model.getSpeciesContext(name);
if (freeSpeciesContext == null) {
// create the new speciesContex Object, and link it to the corresponding pathway object
if (model.getSpecies(name) == null) {
freeSpeciesContext = model.createSpeciesContext(model.getStructures()[0]);
} else {
freeSpeciesContext = new SpeciesContext(model.getSpecies(name), model.getStructures()[0]);
}
freeSpeciesContext.setName(name);
RelationshipObject newRelationship = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newRelationship);
} else {
// if it is in the bioModel, then check whether it links to pathway object or not
HashSet<RelationshipObject> linkedReObjects = bioModel.getRelationshipModel().getRelationshipObjects(freeSpeciesContext);
if (linkedReObjects != null) {
boolean flag = true;
for (RelationshipObject reObject : linkedReObjects) {
if (reObject.getBioPaxObject() == bioPaxObject) {
flag = false;
break;
}
}
if (flag) {
RelationshipObject newSpeciesContext = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newSpeciesContext);
}
} else {
RelationshipObject newSpeciesContext = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newSpeciesContext);
}
}
if (!freeSpeciesContext.hasSpeciesPattern()) {
SpeciesPattern sp = generateSpeciesPattern(bioModel, bioPaxObject, addSubunits);
if (sp != null && !sp.getMolecularTypePatterns().isEmpty()) {
freeSpeciesContext.setSpeciesPattern(sp);
}
}
return freeSpeciesContext;
}
use of cbit.vcell.biomodel.BioModel in project vcell by virtualcell.
the class PathwayMapping method createSpeciesContextFromTableRow.
private SpeciesContext createSpeciesContextFromTableRow(BioModel bioModel, PhysicalEntity bioPaxObject, double stoich, String id, String location, boolean addSubunits) throws Exception {
// use user defined id as the name of the speciesContext
String safeId = getSafetyName(id);
String name;
if (bioPaxObject.getName().size() == 0) {
name = getSafetyName(bioPaxObject.getID());
} else {
name = getSafetyName(bioPaxObject.getName().get(0));
}
Model model = bioModel.getModel();
SpeciesContext freeSpeciesContext = model.getSpeciesContext(safeId);
if (freeSpeciesContext == null) {
// create the new speciesContex Object, and link it to the corresponding pathway object
if (model.getSpecies(name) == null) {
freeSpeciesContext = model.createSpeciesContext(model.getStructure(location));
} else {
freeSpeciesContext = new SpeciesContext(model.getSpecies(name), model.getStructure(location));
}
freeSpeciesContext.setName(safeId);
RelationshipObject newRelationship = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newRelationship);
} else {
// if it is in the bioModel, then check whether it links to pathway object or not
HashSet<RelationshipObject> linkedReObjects = bioModel.getRelationshipModel().getRelationshipObjects(freeSpeciesContext);
if (linkedReObjects != null) {
boolean flag = true;
for (RelationshipObject reObject : linkedReObjects) {
if (reObject.getBioPaxObject() == bioPaxObject) {
flag = false;
break;
}
}
if (flag) {
RelationshipObject newSpeciesContext = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newSpeciesContext);
}
} else {
RelationshipObject newSpeciesContext = new RelationshipObject(freeSpeciesContext, bioPaxObject);
bioModel.getRelationshipModel().addRelationshipObject(newSpeciesContext);
}
}
// else if it's proteine, small molecule, dna, etc the sp will consist of one molecule
if (!freeSpeciesContext.hasSpeciesPattern()) {
SpeciesPattern sp = generateSpeciesPattern(bioModel, bioPaxObject, addSubunits);
if (sp != null && !sp.getMolecularTypePatterns().isEmpty()) {
freeSpeciesContext.setSpeciesPattern(sp);
sp.initializeBonds(MolecularComponentPattern.BondType.None);
}
}
return freeSpeciesContext;
}
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