use of org.vcell.sbml.SbmlException 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 org.vcell.sbml.SbmlException in project vcell by virtualcell.
the class XmlHelper method exportSBML.
/**
* Exports VCML format to another supported format (currently: SBML or CellML). It allows
* choosing a specific Simulation Spec to export.
* Creation date: (4/8/2003 12:30:27 PM)
* @return java.lang.String
*/
public static String exportSBML(VCDocument vcDoc, int level, int version, int pkgVersion, boolean isSpatial, SimulationContext simContext, SimulationJob simJob) throws XmlParseException {
if (vcDoc == null) {
throw new XmlParseException("Invalid arguments for exporting SBML.");
}
if (vcDoc instanceof BioModel) {
try {
// clone BioModel
BioModel clonedBioModel = cloneBioModel(simContext.getBioModel());
// extract the simContext from new Biomodel. Apply overrides to *this* modified simContext
SimulationContext simContextFromClonedBioModel = clonedBioModel.getSimulationContext(simContext.getName());
SimulationContext clonedSimContext = applyOverridesForSBML(clonedBioModel, simContextFromClonedBioModel, simJob);
// extract sim (in simJob) from modified Biomodel, if not null
SimulationJob modifiedSimJob = null;
if (simJob != null) {
Simulation simFromClonedBiomodel = clonedSimContext.getSimulation(simJob.getSimulation().getName());
modifiedSimJob = new SimulationJob(simFromClonedBiomodel, simJob.getJobIndex(), null);
}
SBMLExporter sbmlExporter = new SBMLExporter(clonedBioModel, level, version, isSpatial);
sbmlExporter.setSelectedSimContext(clonedSimContext);
sbmlExporter.setSelectedSimulationJob(modifiedSimJob);
String sbmlSTring = sbmlExporter.getSBMLString();
// cleanup the string of all the "sameAs" statements
sbmlSTring = SBMLAnnotationUtil.postProcessCleanup(sbmlSTring);
return sbmlSTring;
} catch (SbmlException | SBMLException | XMLStreamException e) {
e.printStackTrace(System.out);
throw new XmlParseException(e);
}
} else if (vcDoc instanceof MathModel) {
try {
return MathModel_SBMLExporter.getSBMLString((MathModel) vcDoc, level, version);
} catch (ExpressionException | IOException | SBMLException | XMLStreamException e) {
e.printStackTrace(System.out);
throw new XmlParseException(e);
}
} else {
throw new RuntimeException("unsupported Document Type " + vcDoc.getClass().getName() + " for SBML export");
}
}
use of org.vcell.sbml.SbmlException in project vcell by virtualcell.
the class SBMLImporter method addGeometry.
protected void addGeometry() {
// get a Geometry object via SpatialModelPlugin object.
org.sbml.jsbml.ext.spatial.Geometry sbmlGeometry = getSbmlGeometry();
if (sbmlGeometry == null) {
return;
}
int dimension = 0;
Origin vcOrigin = null;
Extent vcExtent = null;
{
// local code block
// get a CoordComponent object via the Geometry object.
ListOf<CoordinateComponent> listOfCoordComps = sbmlGeometry.getListOfCoordinateComponents();
if (listOfCoordComps == null) {
throw new RuntimeException("Cannot have 0 coordinate compartments in geometry");
}
// coord component
double ox = 0.0;
double oy = 0.0;
double oz = 0.0;
double ex = 1.0;
double ey = 1.0;
double ez = 1.0;
for (CoordinateComponent coordComponent : listOfCoordComps) {
double minValue = coordComponent.getBoundaryMinimum().getValue();
double maxValue = coordComponent.getBoundaryMaximum().getValue();
switch(coordComponent.getType()) {
case cartesianX:
{
ox = minValue;
ex = maxValue - minValue;
break;
}
case cartesianY:
{
oy = minValue;
ey = maxValue - minValue;
break;
}
case cartesianZ:
{
oz = minValue;
ez = maxValue - minValue;
break;
}
}
dimension++;
}
vcOrigin = new Origin(ox, oy, oz);
vcExtent = new Extent(ex, ey, ez);
}
// from geometry definition, find out which type of geometry : image or
// analytic or CSG
AnalyticGeometry analyticGeometryDefinition = null;
CSGeometry csGeometry = null;
SampledFieldGeometry segmentedSampledFieldGeometry = null;
SampledFieldGeometry distanceMapSampledFieldGeometry = null;
ParametricGeometry parametricGeometry = null;
for (int i = 0; i < sbmlGeometry.getListOfGeometryDefinitions().size(); i++) {
GeometryDefinition gd_temp = sbmlGeometry.getListOfGeometryDefinitions().get(i);
if (!gd_temp.isSetIsActive()) {
continue;
}
if (gd_temp instanceof AnalyticGeometry) {
analyticGeometryDefinition = (AnalyticGeometry) gd_temp;
} else if (gd_temp instanceof SampledFieldGeometry) {
SampledFieldGeometry sfg = (SampledFieldGeometry) gd_temp;
String sfn = sfg.getSampledField();
ListOf<SampledField> sampledFields = sbmlGeometry.getListOfSampledFields();
if (sampledFields.size() > 1) {
throw new RuntimeException("only one sampled field supported");
}
InterpolationKind ik = sampledFields.get(0).getInterpolationType();
switch(ik) {
case linear:
distanceMapSampledFieldGeometry = sfg;
break;
case nearestNeighbor:
segmentedSampledFieldGeometry = sfg;
break;
default:
lg.warn("Unsupported " + sampledFields.get(0).getName() + " interpolation type " + ik);
}
} else if (gd_temp instanceof CSGeometry) {
csGeometry = (CSGeometry) gd_temp;
} else if (gd_temp instanceof ParametricGeometry) {
parametricGeometry = (ParametricGeometry) gd_temp;
} else {
throw new RuntimeException("unsupported geometry definition type " + gd_temp.getClass().getSimpleName());
}
}
if (analyticGeometryDefinition == null && segmentedSampledFieldGeometry == null && distanceMapSampledFieldGeometry == null && csGeometry == null) {
throw new SBMLImportException("VCell supports only Analytic, Image based (segmentd or distance map) or Constructed Solid Geometry at this time.");
}
GeometryDefinition selectedGeometryDefinition = null;
if (csGeometry != null) {
selectedGeometryDefinition = csGeometry;
} else if (analyticGeometryDefinition != null) {
selectedGeometryDefinition = analyticGeometryDefinition;
} else if (segmentedSampledFieldGeometry != null) {
selectedGeometryDefinition = segmentedSampledFieldGeometry;
} else if (distanceMapSampledFieldGeometry != null) {
selectedGeometryDefinition = distanceMapSampledFieldGeometry;
} else if (parametricGeometry != null) {
selectedGeometryDefinition = parametricGeometry;
} else {
throw new SBMLImportException("no geometry definition found");
}
Geometry vcGeometry = null;
if (selectedGeometryDefinition == analyticGeometryDefinition || selectedGeometryDefinition == csGeometry) {
vcGeometry = new Geometry("spatialGeom", dimension);
} else if (selectedGeometryDefinition == distanceMapSampledFieldGeometry || selectedGeometryDefinition == segmentedSampledFieldGeometry) {
SampledFieldGeometry sfg = (SampledFieldGeometry) selectedGeometryDefinition;
// get image from sampledFieldGeometry
// get a sampledVol object via the listOfSampledVol (from
// SampledGeometry) object.
// gcw gcw gcw
String sfn = sfg.getSampledField();
SampledField sf = null;
for (SampledField sampledField : sbmlGeometry.getListOfSampledFields()) {
if (sampledField.getSpatialId().equals(sfn)) {
sf = sampledField;
}
}
int numX = sf.getNumSamples1();
int numY = sf.getNumSamples2();
int numZ = sf.getNumSamples3();
int[] samples = new int[sf.getSamplesLength()];
StringTokenizer tokens = new StringTokenizer(sf.getSamples(), " ");
int count = 0;
while (tokens.hasMoreTokens()) {
int sample = Integer.parseInt(tokens.nextToken());
samples[count++] = sample;
}
byte[] imageInBytes = new byte[samples.length];
if (selectedGeometryDefinition == distanceMapSampledFieldGeometry) {
//
for (int i = 0; i < imageInBytes.length; i++) {
// if (interpolation(samples[i])<0){
if (samples[i] < 0) {
imageInBytes[i] = -1;
} else {
imageInBytes[i] = 1;
}
}
} else {
for (int i = 0; i < imageInBytes.length; i++) {
imageInBytes[i] = (byte) samples[i];
}
}
try {
// System.out.println("ident " + sf.getId() + " " + sf.getName());
VCImage vcImage = null;
CompressionKind ck = sf.getCompression();
DataKind dk = sf.getDataType();
if (ck == CompressionKind.deflated) {
vcImage = new VCImageCompressed(null, imageInBytes, vcExtent, numX, numY, numZ);
} else {
switch(dk) {
case UINT8:
case UINT16:
case UINT32:
vcImage = new VCImageUncompressed(null, imageInBytes, vcExtent, numX, numY, numZ);
default:
}
}
if (vcImage == null) {
throw new SbmlException("Unsupported type combination " + ck + ", " + dk + " for sampled field " + sf.getName());
}
vcImage.setName(sf.getId());
ListOf<SampledVolume> sampledVolumes = sfg.getListOfSampledVolumes();
final int numSampledVols = sampledVolumes.size();
if (numSampledVols == 0) {
throw new RuntimeException("Cannot have 0 sampled volumes in sampledField (image_based) geometry");
}
// check to see if values are uniquely integer , add set up scaling if necessary
double scaleFactor = checkPixelScaling(sampledVolumes, 1);
if (scaleFactor != 1) {
double checkScaleFactor = checkPixelScaling(sampledVolumes, scaleFactor);
VCAssert.assertTrue(checkScaleFactor != scaleFactor, "Scale factor check failed");
}
VCPixelClass[] vcpixelClasses = new VCPixelClass[numSampledVols];
// get pixel classes for geometry
for (int i = 0; i < numSampledVols; i++) {
SampledVolume sVol = sampledVolumes.get(i);
// from subVolume, get pixelClass?
final int scaled = (int) (scaleFactor * sVol.getSampledValue());
vcpixelClasses[i] = new VCPixelClass(null, sVol.getDomainType(), scaled);
}
vcImage.setPixelClasses(vcpixelClasses);
// now create image geometry
vcGeometry = new Geometry("spatialGeom", vcImage);
} catch (Exception e) {
e.printStackTrace(System.out);
throw new RuntimeException("Unable to create image from SampledFieldGeometry : " + e.getMessage());
}
}
GeometrySpec vcGeometrySpec = vcGeometry.getGeometrySpec();
vcGeometrySpec.setOrigin(vcOrigin);
try {
vcGeometrySpec.setExtent(vcExtent);
} catch (PropertyVetoException e) {
e.printStackTrace(System.out);
throw new SBMLImportException("Unable to set extent on VC geometry : " + e.getMessage(), e);
}
// get listOfDomainTypes via the Geometry object.
ListOf<DomainType> listOfDomainTypes = sbmlGeometry.getListOfDomainTypes();
if (listOfDomainTypes == null || listOfDomainTypes.size() < 1) {
throw new SBMLImportException("Cannot have 0 domainTypes in geometry");
}
// get a listOfDomains via the Geometry object.
ListOf<Domain> listOfDomains = sbmlGeometry.getListOfDomains();
if (listOfDomains == null || listOfDomains.size() < 1) {
throw new SBMLImportException("Cannot have 0 domains in geometry");
}
// ListOfGeometryDefinitions listOfGeomDefns =
// sbmlGeometry.getListOfGeometryDefinitions();
// if ((listOfGeomDefns == null) ||
// (sbmlGeometry.getNumGeometryDefinitions() > 1)) {
// throw new
// RuntimeException("Can have only 1 geometry definition in geometry");
// }
// use the boolean bAnalytic to create the right kind of subvolume.
// First match the somVol=domainTypes for spDim=3. Deal witl spDim=2
// afterwards.
GeometrySurfaceDescription vcGsd = vcGeometry.getGeometrySurfaceDescription();
Vector<DomainType> surfaceClassDomainTypesVector = new Vector<DomainType>();
try {
for (DomainType dt : listOfDomainTypes) {
if (dt.getSpatialDimensions() == 3) {
// subvolume
if (selectedGeometryDefinition == analyticGeometryDefinition) {
// will set expression later - when reading in Analytic
// Volumes in GeometryDefinition
vcGeometrySpec.addSubVolume(new AnalyticSubVolume(dt.getId(), new Expression(1.0)));
} else {
// add SubVolumes later for CSG and Image-based
}
} else if (dt.getSpatialDimensions() == 2) {
surfaceClassDomainTypesVector.add(dt);
}
}
// analytic vol is needed to get the expression for subVols
if (selectedGeometryDefinition == analyticGeometryDefinition) {
// get an analyticVol object via the listOfAnalyticVol (from
// AnalyticGeometry) object.
ListOf<AnalyticVolume> aVolumes = analyticGeometryDefinition.getListOfAnalyticVolumes();
if (aVolumes.size() < 1) {
throw new SBMLImportException("Cannot have 0 Analytic volumes in analytic geometry");
}
for (AnalyticVolume analyticVol : aVolumes) {
// get subVol from VC geometry using analyticVol spatialId;
// set its expr using analyticVol's math.
SubVolume vcSubvolume = vcGeometrySpec.getSubVolume(analyticVol.getDomainType());
CastInfo<AnalyticSubVolume> ci = BeanUtils.attemptCast(AnalyticSubVolume.class, vcSubvolume);
if (!ci.isGood()) {
throw new RuntimeException("analytic volume '" + analyticVol.getId() + "' does not map to any VC subvolume.");
}
AnalyticSubVolume asv = ci.get();
try {
Expression subVolExpr = getExpressionFromFormula(analyticVol.getMath());
asv.setExpression(subVolExpr);
} catch (ExpressionException e) {
e.printStackTrace(System.out);
throw new SBMLImportException("Unable to set expression on subVolume '" + asv.getName() + "'. " + e.getMessage(), e);
}
}
}
SampledFieldGeometry sfg = BeanUtils.downcast(SampledFieldGeometry.class, selectedGeometryDefinition);
if (sfg != null) {
ListOf<SampledVolume> sampledVolumes = sfg.getListOfSampledVolumes();
int numSampledVols = sampledVolumes.size();
if (numSampledVols == 0) {
throw new SBMLImportException("Cannot have 0 sampled volumes in sampledField (image_based) geometry");
}
VCPixelClass[] vcpixelClasses = new VCPixelClass[numSampledVols];
ImageSubVolume[] vcImageSubVols = new ImageSubVolume[numSampledVols];
// get pixel classes for geometry
int idx = 0;
for (SampledVolume sVol : sampledVolumes) {
// from subVolume, get pixelClass?
final String name = sVol.getDomainType();
final int pixelValue = SBMLUtils.ignoreZeroFraction(sVol.getSampledValue());
VCPixelClass pc = new VCPixelClass(null, name, pixelValue);
vcpixelClasses[idx] = pc;
// Create the new Image SubVolume - use index of this for
// loop as 'handle' for ImageSubVol?
ImageSubVolume isv = new ImageSubVolume(null, pc, idx);
isv.setName(name);
vcImageSubVols[idx++] = isv;
}
vcGeometry.getGeometrySpec().setSubVolumes(vcImageSubVols);
}
if (selectedGeometryDefinition == csGeometry) {
ListOf<org.sbml.jsbml.ext.spatial.CSGObject> listOfcsgObjs = csGeometry.getListOfCSGObjects();
ArrayList<org.sbml.jsbml.ext.spatial.CSGObject> sbmlCSGs = new ArrayList<org.sbml.jsbml.ext.spatial.CSGObject>(listOfcsgObjs);
// we want the CSGObj with highest ordinal to be the first
// element in the CSG subvols array.
Collections.sort(sbmlCSGs, new Comparator<org.sbml.jsbml.ext.spatial.CSGObject>() {
@Override
public int compare(org.sbml.jsbml.ext.spatial.CSGObject lhs, org.sbml.jsbml.ext.spatial.CSGObject rhs) {
// minus one to reverse sort
return -1 * Integer.compare(lhs.getOrdinal(), rhs.getOrdinal());
}
});
int n = sbmlCSGs.size();
CSGObject[] vcCSGSubVolumes = new CSGObject[n];
for (int i = 0; i < n; i++) {
org.sbml.jsbml.ext.spatial.CSGObject sbmlCSGObject = sbmlCSGs.get(i);
CSGObject vcellCSGObject = new CSGObject(null, sbmlCSGObject.getDomainType(), i);
vcellCSGObject.setRoot(getVCellCSGNode(sbmlCSGObject.getCSGNode()));
}
vcGeometry.getGeometrySpec().setSubVolumes(vcCSGSubVolumes);
}
// Call geom.geomSurfDesc.updateAll() to automatically generate
// surface classes.
// vcGsd.updateAll();
vcGeometry.precomputeAll(new GeometryThumbnailImageFactoryAWT(), true, true);
} catch (Exception e) {
e.printStackTrace(System.out);
throw new SBMLImportException("Unable to create VC subVolumes from SBML domainTypes : " + e.getMessage(), e);
}
// should now map each SBML domain to right VC geometric region.
GeometricRegion[] vcGeomRegions = vcGsd.getGeometricRegions();
ISize sampleSize = vcGsd.getVolumeSampleSize();
RegionInfo[] regionInfos = vcGsd.getRegionImage().getRegionInfos();
int numX = sampleSize.getX();
int numY = sampleSize.getY();
int numZ = sampleSize.getZ();
double ox = vcOrigin.getX();
double oy = vcOrigin.getY();
double oz = vcOrigin.getZ();
for (Domain domain : listOfDomains) {
String domainType = domain.getDomainType();
InteriorPoint interiorPt = domain.getListOfInteriorPoints().get(0);
if (interiorPt == null) {
DomainType currDomainType = null;
for (DomainType dt : sbmlGeometry.getListOfDomainTypes()) {
if (dt.getSpatialId().equals(domainType)) {
currDomainType = dt;
}
}
if (currDomainType.getSpatialDimensions() == 2) {
continue;
}
}
Coordinate sbmlInteriorPtCoord = new Coordinate(interiorPt.getCoord1(), interiorPt.getCoord2(), interiorPt.getCoord3());
for (int j = 0; j < vcGeomRegions.length; j++) {
if (vcGeomRegions[j] instanceof VolumeGeometricRegion) {
int regionID = ((VolumeGeometricRegion) vcGeomRegions[j]).getRegionID();
for (int k = 0; k < regionInfos.length; k++) {
// (using gemoRegion regionID).
if (regionInfos[k].getRegionIndex() == regionID) {
int volIndx = 0;
Coordinate nearestPtCoord = null;
double minDistance = Double.MAX_VALUE;
// represented by SBML 'domain[i]'.
for (int z = 0; z < numZ; z++) {
for (int y = 0; y < numY; y++) {
for (int x = 0; x < numX; x++) {
if (regionInfos[k].isIndexInRegion(volIndx)) {
double unit_z = (numZ > 1) ? ((double) z) / (numZ - 1) : 0.5;
double coordZ = oz + vcExtent.getZ() * unit_z;
double unit_y = (numY > 1) ? ((double) y) / (numY - 1) : 0.5;
double coordY = oy + vcExtent.getY() * unit_y;
double unit_x = (numX > 1) ? ((double) x) / (numX - 1) : 0.5;
double coordX = ox + vcExtent.getX() * unit_x;
// for now, find the shortest dist
// coord. Can refine algo later.
Coordinate vcCoord = new Coordinate(coordX, coordY, coordZ);
double distance = sbmlInteriorPtCoord.distanceTo(vcCoord);
if (distance < minDistance) {
minDistance = distance;
nearestPtCoord = vcCoord;
}
}
volIndx++;
}
// end - for x
}
// end - for y
}
// with domain name
if (nearestPtCoord != null) {
GeometryClass geomClassSBML = vcGeometry.getGeometryClass(domainType);
// we know vcGeometryReg[j] is a VolGeomRegion
GeometryClass geomClassVC = ((VolumeGeometricRegion) vcGeomRegions[j]).getSubVolume();
if (geomClassSBML.compareEqual(geomClassVC)) {
vcGeomRegions[j].setName(domain.getId());
}
}
}
// end if (regInfoIndx = regId)
}
// end - for regInfo
}
}
// end for - vcGeomRegions
}
// deal with surfaceClass:spDim2-domainTypes
for (int i = 0; i < surfaceClassDomainTypesVector.size(); i++) {
DomainType surfaceClassDomainType = surfaceClassDomainTypesVector.elementAt(i);
// 'surfaceClassDomainType'
for (Domain d : listOfDomains) {
if (d.getDomainType().equals(surfaceClassDomainType.getId())) {
// get the adjacent domains of this 'surface' domain
// (surface domain + its 2 adj vol domains)
Set<Domain> adjacentDomainsSet = getAssociatedAdjacentDomains(sbmlGeometry, d);
// get the domain types of the adjacent domains in SBML and
// store the corresponding subVol counterparts from VC for
// adj vol domains
Vector<SubVolume> adjacentSubVolumesVector = new Vector<SubVolume>();
Vector<VolumeGeometricRegion> adjVolGeomRegionsVector = new Vector<VolumeGeometricRegion>();
Iterator<Domain> iterator = adjacentDomainsSet.iterator();
while (iterator.hasNext()) {
Domain dom = iterator.next();
DomainType dt = getBySpatialID(sbmlGeometry.getListOfDomainTypes(), dom.getDomainType());
if (dt.getSpatialDimensions() == 3) {
// for domain type with sp. dim = 3, get
// correspoinding subVol from VC geometry.
GeometryClass gc = vcGeometry.getGeometryClass(dt.getId());
adjacentSubVolumesVector.add((SubVolume) gc);
// store volGeomRegions corresponding to this (vol)
// geomClass in adjVolGeomRegionsVector : this
// should return ONLY 1 region for subVol.
GeometricRegion[] geomRegion = vcGsd.getGeometricRegions(gc);
adjVolGeomRegionsVector.add((VolumeGeometricRegion) geomRegion[0]);
}
}
// there should be only 2 subVols in this vector
if (adjacentSubVolumesVector.size() != 2) {
throw new RuntimeException("Cannot have more or less than 2 subvolumes that are adjacent to surface (membrane) '" + d.getId() + "'");
}
// get the surface class with these 2 adj subVols. Set its
// name to that of 'surfaceClassDomainType'
SurfaceClass surfacClass = vcGsd.getSurfaceClass(adjacentSubVolumesVector.get(0), adjacentSubVolumesVector.get(1));
surfacClass.setName(surfaceClassDomainType.getSpatialId());
// get surfaceGeometricRegion that has adjVolGeomRegions as
// its adjacent vol geom regions and set its name from
// domain 'd'
SurfaceGeometricRegion surfaceGeomRegion = getAssociatedSurfaceGeometricRegion(vcGsd, adjVolGeomRegionsVector);
if (surfaceGeomRegion != null) {
surfaceGeomRegion.setName(d.getId());
}
}
// end if - domain.domainType == surfaceClassDomainType
}
// end for - numDomains
}
// structureMappings in VC from compartmentMappings in SBML
try {
// set geometry first and then set structureMappings?
vcBioModel.getSimulationContext(0).setGeometry(vcGeometry);
// update simContextName ...
vcBioModel.getSimulationContext(0).setName(vcBioModel.getSimulationContext(0).getName() + "_" + vcGeometry.getName());
Model vcModel = vcBioModel.getSimulationContext(0).getModel();
ModelUnitSystem vcModelUnitSystem = vcModel.getUnitSystem();
Vector<StructureMapping> structMappingsVector = new Vector<StructureMapping>();
SpatialCompartmentPlugin cplugin = null;
for (int i = 0; i < sbmlModel.getNumCompartments(); i++) {
Compartment c = sbmlModel.getCompartment(i);
String cname = c.getName();
cplugin = (SpatialCompartmentPlugin) c.getPlugin(SBMLUtils.SBML_SPATIAL_NS_PREFIX);
CompartmentMapping compMapping = cplugin.getCompartmentMapping();
if (compMapping != null) {
// final String id = compMapping.getId();
// final String name = compMapping.getName();
CastInfo<Structure> ci = SBMLHelper.getTypedStructure(Structure.class, vcModel, cname);
if (ci.isGood()) {
Structure struct = ci.get();
String domainType = compMapping.getDomainType();
GeometryClass geometryClass = vcGeometry.getGeometryClass(domainType);
double unitSize = compMapping.getUnitSize();
Feature feat = BeanUtils.downcast(Feature.class, struct);
if (feat != null) {
FeatureMapping featureMapping = new FeatureMapping(feat, vcBioModel.getSimulationContext(0), vcModelUnitSystem);
featureMapping.setGeometryClass(geometryClass);
if (geometryClass instanceof SubVolume) {
featureMapping.getVolumePerUnitVolumeParameter().setExpression(new Expression(unitSize));
} else if (geometryClass instanceof SurfaceClass) {
featureMapping.getVolumePerUnitAreaParameter().setExpression(new Expression(unitSize));
}
structMappingsVector.add(featureMapping);
} else if (struct instanceof Membrane) {
MembraneMapping membraneMapping = new MembraneMapping((Membrane) struct, vcBioModel.getSimulationContext(0), vcModelUnitSystem);
membraneMapping.setGeometryClass(geometryClass);
if (geometryClass instanceof SubVolume) {
membraneMapping.getAreaPerUnitVolumeParameter().setExpression(new Expression(unitSize));
} else if (geometryClass instanceof SurfaceClass) {
membraneMapping.getAreaPerUnitAreaParameter().setExpression(new Expression(unitSize));
}
structMappingsVector.add(membraneMapping);
}
}
}
}
StructureMapping[] structMappings = structMappingsVector.toArray(new StructureMapping[0]);
vcBioModel.getSimulationContext(0).getGeometryContext().setStructureMappings(structMappings);
// if type from SBML parameter Boundary Condn is not the same as the
// boundary type of the
// structureMapping of structure of paramSpContext, set the boundary
// condn type of the structureMapping
// to the value of 'type' from SBML parameter Boundary Condn.
ListOf<Parameter> listOfGlobalParams = sbmlModel.getListOfParameters();
for (Parameter sbmlGlobalParam : sbmlModel.getListOfParameters()) {
SpatialParameterPlugin spplugin = (SpatialParameterPlugin) sbmlGlobalParam.getPlugin(SBMLUtils.SBML_SPATIAL_NS_PREFIX);
ParameterType paramType = spplugin.getParamType();
if (!(paramType instanceof BoundaryCondition)) {
continue;
}
BoundaryCondition bCondn = (BoundaryCondition) paramType;
if (bCondn.isSetVariable()) {
// get the var of boundaryCondn; find appropriate spContext
// in vcell;
SpeciesContext paramSpContext = vcBioModel.getSimulationContext(0).getModel().getSpeciesContext(bCondn.getVariable());
if (paramSpContext != null) {
Structure s = paramSpContext.getStructure();
StructureMapping sm = vcBioModel.getSimulationContext(0).getGeometryContext().getStructureMapping(s);
if (sm != null) {
BoundaryConditionType bct = null;
switch(bCondn.getType()) {
case Dirichlet:
{
bct = BoundaryConditionType.DIRICHLET;
break;
}
case Neumann:
{
bct = BoundaryConditionType.NEUMANN;
break;
}
case Robin_inwardNormalGradientCoefficient:
case Robin_sum:
case Robin_valueCoefficient:
default:
throw new RuntimeException("boundary condition type " + bCondn.getType().name() + " not supported");
}
for (CoordinateComponent coordComp : getSbmlGeometry().getListOfCoordinateComponents()) {
if (bCondn.getSpatialRef().equals(coordComp.getBoundaryMinimum().getSpatialId())) {
switch(coordComp.getType()) {
case cartesianX:
{
sm.setBoundaryConditionTypeXm(bct);
}
case cartesianY:
{
sm.setBoundaryConditionTypeYm(bct);
}
case cartesianZ:
{
sm.setBoundaryConditionTypeZm(bct);
}
}
}
if (bCondn.getSpatialRef().equals(coordComp.getBoundaryMaximum().getSpatialId())) {
switch(coordComp.getType()) {
case cartesianX:
{
sm.setBoundaryConditionTypeXm(bct);
}
case cartesianY:
{
sm.setBoundaryConditionTypeYm(bct);
}
case cartesianZ:
{
sm.setBoundaryConditionTypeZm(bct);
}
}
}
}
} else // sm != null
{
logger.sendMessage(VCLogger.Priority.MediumPriority, VCLogger.ErrorType.OverallWarning, "No structure " + s.getName() + " requested by species context " + paramSpContext.getName());
}
}
// end if (paramSpContext != null)
}
// end if (bCondn.isSetVar())
}
// end for (sbmlModel.numParams)
vcBioModel.getSimulationContext(0).getGeometryContext().refreshStructureMappings();
vcBioModel.getSimulationContext(0).refreshSpatialObjects();
} catch (Exception e) {
e.printStackTrace(System.out);
throw new SBMLImportException("Unable to create VC structureMappings from SBML compartment mappings : " + e.getMessage(), e);
}
}
use of org.vcell.sbml.SbmlException in project vcell by virtualcell.
the class SBMLImporter method translateSBMLModel.
/**
* translateSBMLModel:
*/
private void translateSBMLModel() {
// Add Function Definitions (Lambda functions).
addFunctionDefinitions();
// Check for SBML features not supported in VCell; stop import process if present.
try {
checkForUnsupportedVCellFeaturesAndApplyDefaults();
} catch (Exception e) {
e.printStackTrace(System.out);
throw new SBMLImportException(e.getMessage(), e);
}
// Create Virtual Cell Model with species, compartment, etc. and read in the 'values' from the SBML model
// Add compartmentTypes (not handled in VCell)
addCompartmentTypes();
// Add spciesTypes (not handled in VCell)
addSpeciesTypes();
// when sbml non-spatial model uses a vCell reserved symbols x,y,z as
Map<String, String> vcToSbmlNameMap = new HashMap<>();
// species or reaction name (ex: in the BMDB database), we rename it
Map<String, String> sbmlToVcNameMap = new HashMap<>();
// could be defined by assignment rules
try {
// we just read and place them in a hash
parseAssignmentRules();
} catch (SBMLImportException sie) {
throw sie;
} catch (Exception ee) {
ee.printStackTrace(System.out);
throw new SBMLImportException(ee.getMessage(), ee);
}
// Add features/compartments
VCMetaData vcMetaData = vcBioModel.getVCMetaData();
Map<String, Expression> deferredStructureExpression = new HashMap<>();
addCompartments(vcMetaData, deferredStructureExpression);
// Add species/speciesContexts
addSpecies(vcMetaData, vcToSbmlNameMap, sbmlToVcNameMap);
// Add Parameters
try {
addParameters(vcToSbmlNameMap, sbmlToVcNameMap);
} catch (Exception e) {
e.printStackTrace(System.out);
throw new SBMLImportException(e.getMessage(), e);
}
// If species variables were renamed from x,y,z, apply corrections to the hash
try {
readAssignmentRules(sbmlToVcNameMap);
} catch (ExpressionException | PropertyVetoException e) {
e.printStackTrace();
throw new SBMLImportException(e.getMessage(), e);
}
// Set initial conditions on species
// assignment rules must be present already because initConc set by an assignment rule
// takes precedence over initConc value set on species
setSpeciesInitialConditions(vcToSbmlNameMap);
// Add InitialAssignments
addInitialAssignments(deferredStructureExpression, sbmlToVcNameMap);
// Add constraints (not handled in VCell)
addConstraints();
// Add Reactions
addReactions(vcMetaData, vcToSbmlNameMap, sbmlToVcNameMap);
// Check if we found and renamed successfully any reserved symbols used as species or reaction name
for (Map.Entry<String, String> entry : sbmlToVcNameMap.entrySet()) {
String sbmlName = entry.getKey();
String vcName = entry.getValue();
localIssueList.add(new Issue(vcBioModel, issueContext, IssueCategory.SBMLImport_ReservedSymbolUsed, "Reserved vCell symbol '" + sbmlName + "' found and replaced with '" + vcName + "' during import. Please check for correctness.", Issue.Severity.WARNING));
}
// for those vars can be read in).
try {
readRateRules(sbmlToVcNameMap);
processParameters();
processAssignmentRules();
processRateRules();
} catch (ExpressionException | SBMLException | XMLStreamException | PropertyVetoException e) {
e.printStackTrace(System.out);
throw new SBMLImportException(e.getMessage(), e);
}
// now that we have the parameters loaded, we can bind
// TODO: use BMDB model Whitcomb to test comp size initialized with expression
finalizeCompartments(deferredStructureExpression);
// Sort VCell-model Structures in structure array according to reaction
// adjacency and parentCompartment.
Structure[] sortedStructures = StructureSorter.sortStructures(vcBioModel.getSimulationContext(0).getModel());
try {
vcBioModel.getSimulationContext(0).getModel().setStructures(sortedStructures);
} catch (PropertyVetoException e1) {
e1.printStackTrace(System.out);
throw new SBMLImportException("Error while sorting compartments: " + e1.getMessage(), e1);
}
// Add Events
addEvents(sbmlToVcNameMap);
// (say, > 64), if so give warning.
try {
checkIdentifiersNameLength();
} catch (Exception e) {
e.printStackTrace(System.out);
throw new SBMLImportException(e.getMessage(), e);
}
// Add geometry, if sbml model is spatial
if (bSpatial) {
addGeometry();
}
// post processing
finalizeAssignmentRules();
finalizeRateRules();
postProcessing();
}
use of org.vcell.sbml.SbmlException in project vcell by virtualcell.
the class SimulationServiceImpl method getSBML.
public String getSBML(String vcml, String applicationName) throws ThriftDataAccessException, TException {
try {
BioModel bioModel = XmlHelper.XMLToBioModel(new XMLSource(vcml));
SimulationContext simContext = bioModel.getSimulationContext(applicationName);
SBMLExporter exporter = new SBMLExporter(simContext, 3, 1, simContext.getGeometry().getDimension() > 0);
VCellSBMLDoc sbmlDoc = exporter.convertToSBML();
return sbmlDoc.xmlString;
} catch (SBMLException | XmlParseException | SbmlException | XMLStreamException e) {
e.printStackTrace();
throw new ThriftDataAccessException("failed to generate SBML document: " + e.getMessage());
}
}
Aggregations