Example 16 with KineticsParameter
use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.
the class ParticleMathMapping method refreshMathDescription.
/**
* This method was created in VisualAge.
*/
private void refreshMathDescription() throws MappingException, MatrixException, MathException, ExpressionException, ModelException {
getSimulationContext().checkValidity();
if (getSimulationContext().getGeometry().getDimension() == 0) {
throw new MappingException("particle math mapping requires spatial geometry - dimension >= 1");
}
StructureMapping[] structureMappings = getSimulationContext().getGeometryContext().getStructureMappings();
for (int i = 0; i < structureMappings.length; i++) {
if (structureMappings[i] instanceof MembraneMapping) {
if (((MembraneMapping) structureMappings[i]).getCalculateVoltage()) {
throw new MappingException("electric potential not yet supported for particle models");
}
}
}
//
// fail if any events
//
BioEvent[] bioEvents = getSimulationContext().getBioEvents();
if (bioEvents != null && bioEvents.length > 0) {
throw new MappingException("events not yet supported for particle-based models");
}
//
// gather only those reactionSteps that are not "excluded"
//
ReactionSpec[] reactionSpecs = getSimulationContext().getReactionContext().getReactionSpecs();
Vector<ReactionStep> rsList = new Vector<ReactionStep>();
for (int i = 0; i < reactionSpecs.length; i++) {
if (reactionSpecs[i].isExcluded() == false) {
if (reactionSpecs[i].isFast()) {
throw new MappingException("fast reactions not supported for particle models");
}
rsList.add(reactionSpecs[i].getReactionStep());
}
}
ReactionStep[] reactionSteps = new ReactionStep[rsList.size()];
rsList.copyInto(reactionSteps);
//
for (int i = 0; i < reactionSteps.length; i++) {
Kinetics.UnresolvedParameter[] unresolvedParameters = reactionSteps[i].getKinetics().getUnresolvedParameters();
if (unresolvedParameters != null && unresolvedParameters.length > 0) {
StringBuffer buffer = new StringBuffer();
for (int j = 0; j < unresolvedParameters.length; j++) {
if (j > 0) {
buffer.append(", ");
}
buffer.append(unresolvedParameters[j].getName());
}
throw new MappingException(reactionSteps[i].getDisplayType() + " '" + reactionSteps[i].getName() + "' contains unresolved identifier(s): " + buffer);
}
}
//
// temporarily place all variables in a hashtable (before binding) and discarding duplicates (check for equality)
//
VariableHash varHash = new VariableHash();
// //
// // verify that all structures are mapped to geometry classes and all geometry classes are mapped to a structure
// //
// Structure structures[] = getSimulationContext().getGeometryContext().getModel().getStructures();
// for (int i = 0; i < structures.length; i++){
// StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(structures[i]);
// if (sm==null || (sm.getGeometryClass() == null)){
// throw new MappingException("model structure '"+structures[i].getName()+"' not mapped to a geometry subdomain");
// }
// if (sm.getUnitSizeParameter()!=null){
// Expression unitSizeExp = sm.getUnitSizeParameter().getExpression();
// if(unitSizeExp != null)
// {
// try {
// double unitSize = unitSizeExp.evaluateConstant();
// if (unitSize != 1.0){
// throw new MappingException("model structure '"+sm.getStructure().getName()+"' unit size = "+unitSize+" != 1.0 ... partial volume or surface mapping not yet supported for particles");
// }
// }catch (ExpressionException e){
// e.printStackTrace(System.out);
// throw new MappingException("couldn't evaluate unit size for model structure '"+sm.getStructure().getName()+"' : "+e.getMessage());
// }
// }
// }
// }
// {
// GeometryClass[] geometryClass = getSimulationContext().getGeometryContext().getGeometry().getGeometryClasses();
// for (int i = 0; i < geometryClass.length; i++){
// Structure[] mappedStructures = getSimulationContext().getGeometryContext().getStructuresFromGeometryClass(geometryClass[i]);
// if (mappedStructures==null || mappedStructures.length==0){
// throw new MappingException("geometryClass '"+geometryClass[i].getName()+"' not mapped from a model structure");
// }
// }
// }
// deals with model parameters
Model model = getSimulationContext().getModel();
ModelUnitSystem modelUnitSystem = model.getUnitSystem();
ModelParameter[] modelParameters = model.getModelParameters();
// populate in globalParameterVariants hashtable
for (int j = 0; j < modelParameters.length; j++) {
Expression modelParamExpr = modelParameters[j].getExpression();
GeometryClass geometryClass = getDefaultGeometryClass(modelParamExpr);
modelParamExpr = getIdentifierSubstitutions(modelParamExpr, modelParameters[j].getUnitDefinition(), geometryClass);
varHash.addVariable(newFunctionOrConstant(getMathSymbol(modelParameters[j], geometryClass), modelParamExpr, geometryClass));
}
//
// create new MathDescription (based on simContext's previous MathDescription if possible)
//
MathDescription oldMathDesc = getSimulationContext().getMathDescription();
mathDesc = null;
if (oldMathDesc != null) {
if (oldMathDesc.getVersion() != null) {
mathDesc = new MathDescription(oldMathDesc.getVersion());
} else {
mathDesc = new MathDescription(oldMathDesc.getName());
}
} else {
mathDesc = new MathDescription(getSimulationContext().getName() + "_generated");
}
//
// volume particle variables
//
Enumeration<SpeciesContextMapping> enum1 = getSpeciesContextMappings();
while (enum1.hasMoreElements()) {
SpeciesContextMapping scm = enum1.nextElement();
if (scm.getVariable() instanceof ParticleVariable) {
if (!(mathDesc.getVariable(scm.getVariable().getName()) instanceof ParticleVariable)) {
varHash.addVariable(scm.getVariable());
}
}
}
varHash.addVariable(new Constant(getMathSymbol(model.getPI_CONSTANT(), null), getIdentifierSubstitutions(model.getPI_CONSTANT().getExpression(), model.getPI_CONSTANT().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getFARADAY_CONSTANT(), null), getIdentifierSubstitutions(model.getFARADAY_CONSTANT().getExpression(), model.getFARADAY_CONSTANT().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getFARADAY_CONSTANT_NMOLE(), null), getIdentifierSubstitutions(model.getFARADAY_CONSTANT_NMOLE().getExpression(), model.getFARADAY_CONSTANT_NMOLE().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getGAS_CONSTANT(), null), getIdentifierSubstitutions(model.getGAS_CONSTANT().getExpression(), model.getGAS_CONSTANT().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getTEMPERATURE(), null), getIdentifierSubstitutions(new Expression(getSimulationContext().getTemperatureKelvin()), model.getTEMPERATURE().getUnitDefinition(), null)));
//
for (int j = 0; j < structureMappings.length; j++) {
if (structureMappings[j] instanceof MembraneMapping) {
MembraneMapping membraneMapping = (MembraneMapping) structureMappings[j];
GeometryClass geometryClass = membraneMapping.getGeometryClass();
//
// don't calculate voltage, still may need it though
//
Parameter initialVoltageParm = membraneMapping.getInitialVoltageParameter();
Variable voltageFunction = newFunctionOrConstant(getMathSymbol(membraneMapping.getMembrane().getMembraneVoltage(), geometryClass), getIdentifierSubstitutions(initialVoltageParm.getExpression(), initialVoltageParm.getUnitDefinition(), geometryClass), geometryClass);
varHash.addVariable(voltageFunction);
varHash.addVariable(newFunctionOrConstant(getMathSymbol(membraneMapping.getMembrane().getMembraneVoltage(), membraneMapping.getGeometryClass()), getIdentifierSubstitutions(membraneMapping.getInitialVoltageParameter().getExpression(), membraneMapping.getInitialVoltageParameter().getUnitDefinition(), membraneMapping.getGeometryClass()), membraneMapping.getGeometryClass()));
}
}
//
for (int j = 0; j < reactionSteps.length; j++) {
ReactionStep rs = reactionSteps[j];
if (getSimulationContext().getReactionContext().getReactionSpec(rs).isExcluded()) {
continue;
}
Kinetics.KineticsParameter[] parameters = rs.getKinetics().getKineticsParameters();
GeometryClass geometryClass = null;
if (rs.getStructure() != null) {
geometryClass = getSimulationContext().getGeometryContext().getStructureMapping(rs.getStructure()).getGeometryClass();
}
if (parameters != null) {
for (int i = 0; i < parameters.length; i++) {
// Reaction rate, currentDensity, LumpedCurrent and null parameters are not going to displayed in the particle math description.
if (((parameters[i].getRole() == Kinetics.ROLE_CurrentDensity) || (parameters[i].getRole() == Kinetics.ROLE_LumpedCurrent) || (parameters[i].getRole() == Kinetics.ROLE_ReactionRate)) || (parameters[i].getExpression() == null)) {
continue;
}
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parameters[i], geometryClass), getIdentifierSubstitutions(parameters[i].getExpression(), parameters[i].getUnitDefinition(), geometryClass), geometryClass));
}
}
}
//
// initial constants (either function or constant)
//
SpeciesContextSpec[] speciesContextSpecs = getSimulationContext().getReactionContext().getSpeciesContextSpecs();
for (int i = 0; i < speciesContextSpecs.length; i++) {
SpeciesContextSpecParameter initParm = null;
Expression initExpr = null;
if (getSimulationContext().isUsingConcentration()) {
initParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_InitialConcentration);
initExpr = new Expression(initParm.getExpression());
// if (speciesContextSpecs[i].getSpeciesContext().getStructure() instanceof Feature) {
// initExpr = Expression.div(initExpr, new Expression(model.getKMOLE, getNameScope())).flatten();
// }
} else {
initParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_InitialCount);
initExpr = new Expression(initParm.getExpression());
}
if (initExpr != null) {
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
String[] symbols = initExpr.getSymbols();
// Check if 'initExpr' has other speciesContexts in its expression, need to replace it with 'spContext_init'
for (int j = 0; symbols != null && j < symbols.length; j++) {
// if symbol is a speciesContext, replacing it with a reference to initial condition for that speciesContext.
SpeciesContext spC = null;
SymbolTableEntry ste = initExpr.getSymbolBinding(symbols[j]);
if (ste instanceof SpeciesContextSpecProxyParameter) {
SpeciesContextSpecProxyParameter spspp = (SpeciesContextSpecProxyParameter) ste;
if (spspp.getTarget() instanceof SpeciesContext) {
spC = (SpeciesContext) spspp.getTarget();
SpeciesContextSpec spcspec = getSimulationContext().getReactionContext().getSpeciesContextSpec(spC);
SpeciesContextSpecParameter spCInitParm = spcspec.getParameterFromRole(SpeciesContextSpec.ROLE_InitialConcentration);
// if initConc param expression is null, try initCount
if (spCInitParm.getExpression() == null) {
spCInitParm = spcspec.getParameterFromRole(SpeciesContextSpec.ROLE_InitialCount);
}
// need to get init condn expression, but can't get it from getMathSymbol() (mapping between bio and math), hence get it as below.
Expression scsInitExpr = new Expression(spCInitParm, getNameScope());
// scsInitExpr.bindExpression(this);
initExpr.substituteInPlace(new Expression(spC.getName()), scsInitExpr);
}
}
}
// now create the appropriate function for the current speciesContextSpec.
varHash.addVariable(newFunctionOrConstant(getMathSymbol(initParm, sm.getGeometryClass()), getIdentifierSubstitutions(initExpr, initParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
}
//
for (int i = 0; i < speciesContextSpecs.length; i++) {
SpeciesContextSpec.SpeciesContextSpecParameter diffParm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_DiffusionRate);
if (diffParm != null) {
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
varHash.addVariable(newFunctionOrConstant(getMathSymbol(diffParm, sm.getGeometryClass()), getIdentifierSubstitutions(diffParm.getExpression(), diffParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
}
//
for (int i = 0; i < speciesContextSpecs.length; i++) {
SpeciesContextSpec.SpeciesContextSpecParameter bc_xm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueXm);
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
if (bc_xm != null && (bc_xm.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_xm, sm.getGeometryClass()), getIdentifierSubstitutions(bc_xm.getExpression(), bc_xm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
SpeciesContextSpec.SpeciesContextSpecParameter bc_xp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueXp);
if (bc_xp != null && (bc_xp.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_xp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_xp.getExpression(), bc_xp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
SpeciesContextSpec.SpeciesContextSpecParameter bc_ym = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueYm);
if (bc_ym != null && (bc_ym.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_ym, sm.getGeometryClass()), getIdentifierSubstitutions(bc_ym.getExpression(), bc_ym.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
SpeciesContextSpec.SpeciesContextSpecParameter bc_yp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueYp);
if (bc_yp != null && (bc_yp.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_yp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_yp.getExpression(), bc_yp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
SpeciesContextSpec.SpeciesContextSpecParameter bc_zm = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueZm);
if (bc_zm != null && (bc_zm.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_zm, sm.getGeometryClass()), getIdentifierSubstitutions(bc_zm.getExpression(), bc_zm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
SpeciesContextSpec.SpeciesContextSpecParameter bc_zp = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_BoundaryValueZp);
if (bc_zp != null && (bc_zp.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(bc_zp, sm.getGeometryClass()), getIdentifierSubstitutions(bc_zp.getExpression(), bc_zp.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
}
//
for (int i = 0; i < speciesContextSpecs.length; i++) {
SpeciesContextSpec.SpeciesContextSpecParameter advection_velX = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityX);
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
GeometryClass geometryClass = sm.getGeometryClass();
if (advection_velX != null && (advection_velX.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velX, geometryClass), getIdentifierSubstitutions(advection_velX.getExpression(), advection_velX.getUnitDefinition(), geometryClass), geometryClass));
}
SpeciesContextSpec.SpeciesContextSpecParameter advection_velY = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityY);
if (advection_velY != null && (advection_velY.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velY, geometryClass), getIdentifierSubstitutions(advection_velY.getExpression(), advection_velY.getUnitDefinition(), geometryClass), geometryClass));
}
SpeciesContextSpec.SpeciesContextSpecParameter advection_velZ = speciesContextSpecs[i].getParameterFromRole(SpeciesContextSpec.ROLE_VelocityZ);
if (advection_velZ != null && (advection_velZ.getExpression() != null)) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(advection_velZ, geometryClass), getIdentifierSubstitutions(advection_velZ.getExpression(), advection_velZ.getUnitDefinition(), geometryClass), geometryClass));
}
}
//
// constant species (either function or constant)
//
enum1 = getSpeciesContextMappings();
while (enum1.hasMoreElements()) {
SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
if (scm.getVariable() instanceof Constant) {
varHash.addVariable(scm.getVariable());
}
}
//
// conversion factors
//
varHash.addVariable(new Constant(getMathSymbol(model.getKMOLE(), null), getIdentifierSubstitutions(model.getKMOLE().getExpression(), model.getKMOLE().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getN_PMOLE(), null), getIdentifierSubstitutions(model.getN_PMOLE().getExpression(), model.getN_PMOLE().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getKMILLIVOLTS(), null), getIdentifierSubstitutions(model.getKMILLIVOLTS().getExpression(), model.getKMILLIVOLTS().getUnitDefinition(), null)));
varHash.addVariable(new Constant(getMathSymbol(model.getK_GHK(), null), getIdentifierSubstitutions(model.getK_GHK().getExpression(), model.getK_GHK().getUnitDefinition(), null)));
//
for (int i = 0; i < structureMappings.length; i++) {
StructureMapping sm = structureMappings[i];
if (getSimulationContext().getGeometry().getDimension() == 0) {
StructureMappingParameter sizeParm = sm.getSizeParameter();
if (sizeParm != null && sizeParm.getExpression() != null) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(sizeParm, sm.getGeometryClass()), getIdentifierSubstitutions(sizeParm.getExpression(), sizeParm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
} else {
if (sm instanceof MembraneMapping) {
MembraneMapping mm = (MembraneMapping) sm;
StructureMappingParameter volFrac = mm.getVolumeFractionParameter();
if (volFrac != null && volFrac.getExpression() != null) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(volFrac, sm.getGeometryClass()), getIdentifierSubstitutions(volFrac.getExpression(), volFrac.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
StructureMappingParameter surfToVol = mm.getSurfaceToVolumeParameter();
if (surfToVol != null && surfToVol.getExpression() != null) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(surfToVol, sm.getGeometryClass()), getIdentifierSubstitutions(surfToVol.getExpression(), surfToVol.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
}
}
} else {
Parameter parm = sm.getParameterFromRole(StructureMapping.ROLE_AreaPerUnitArea);
if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SurfaceClass) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
parm = sm.getParameterFromRole(StructureMapping.ROLE_AreaPerUnitVolume);
if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SubVolume) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
parm = sm.getParameterFromRole(StructureMapping.ROLE_VolumePerUnitArea);
if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SurfaceClass) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
parm = sm.getParameterFromRole(StructureMapping.ROLE_VolumePerUnitVolume);
if (parm != null && parm.getExpression() != null && sm.getGeometryClass() instanceof SubVolume) {
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parm, sm.getGeometryClass()), getIdentifierSubstitutions(parm.getExpression(), parm.getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass()));
}
}
}
//
// functions
//
enum1 = getSpeciesContextMappings();
while (enum1.hasMoreElements()) {
SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
if (scm.getVariable() == null && scm.getDependencyExpression() != null) {
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(scm.getSpeciesContext().getStructure());
Variable dependentVariable = newFunctionOrConstant(getMathSymbol(scm.getSpeciesContext(), sm.getGeometryClass()), getIdentifierSubstitutions(scm.getDependencyExpression(), scm.getSpeciesContext().getUnitDefinition(), sm.getGeometryClass()), sm.getGeometryClass());
dependentVariable.setDomain(new Domain(sm.getGeometryClass()));
varHash.addVariable(dependentVariable);
}
}
//
for (int i = 0; i < fieldMathMappingParameters.length; i++) {
if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
GeometryClass geometryClass = fieldMathMappingParameters[i].getGeometryClass();
varHash.addVariable(newFunctionOrConstant(getMathSymbol(fieldMathMappingParameters[i], geometryClass), getIdentifierSubstitutions(fieldMathMappingParameters[i].getExpression(), fieldMathMappingParameters[i].getUnitDefinition(), geometryClass), fieldMathMappingParameters[i].getGeometryClass()));
}
}
//
// set Variables to MathDescription all at once with the order resolved by "VariableHash"
//
mathDesc.setAllVariables(varHash.getAlphabeticallyOrderedVariables());
//
if (getSimulationContext().getGeometryContext().getGeometry() != null) {
try {
mathDesc.setGeometry(getSimulationContext().getGeometryContext().getGeometry());
} catch (java.beans.PropertyVetoException e) {
e.printStackTrace(System.out);
throw new MappingException("failure setting geometry " + e.getMessage());
}
} else {
throw new MappingException("geometry must be defined");
}
//
// create subdomains (volume and surfaces)
//
GeometryClass[] geometryClasses = getSimulationContext().getGeometryContext().getGeometry().getGeometryClasses();
for (int k = 0; k < geometryClasses.length; k++) {
if (geometryClasses[k] instanceof SubVolume) {
SubVolume subVolume = (SubVolume) geometryClasses[k];
//
// get priority of subDomain
//
// now does not have to match spatial feature, *BUT* needs to be unique
int priority = k;
//
// create subDomain
//
CompartmentSubDomain subDomain = new CompartmentSubDomain(subVolume.getName(), priority);
mathDesc.addSubDomain(subDomain);
//
// assign boundary condition types
//
StructureMapping[] mappedSMs = getSimulationContext().getGeometryContext().getStructureMappings(subVolume);
FeatureMapping mappedFM = null;
for (int i = 0; i < mappedSMs.length; i++) {
if (mappedSMs[i] instanceof FeatureMapping) {
if (mappedFM != null) {
lg.warn("WARNING:::: MathMapping.refreshMathDescription() ... assigning boundary condition types not unique");
}
mappedFM = (FeatureMapping) mappedSMs[i];
}
}
if (mappedFM != null) {
subDomain.setBoundaryConditionXm(mappedFM.getBoundaryConditionTypeXm());
subDomain.setBoundaryConditionXp(mappedFM.getBoundaryConditionTypeXp());
if (getSimulationContext().getGeometry().getDimension() > 1) {
subDomain.setBoundaryConditionYm(mappedFM.getBoundaryConditionTypeYm());
subDomain.setBoundaryConditionYp(mappedFM.getBoundaryConditionTypeYp());
}
if (getSimulationContext().getGeometry().getDimension() > 2) {
subDomain.setBoundaryConditionZm(mappedFM.getBoundaryConditionTypeZm());
subDomain.setBoundaryConditionZp(mappedFM.getBoundaryConditionTypeZp());
}
}
} else if (geometryClasses[k] instanceof SurfaceClass) {
SurfaceClass surfaceClass = (SurfaceClass) geometryClasses[k];
// determine membrane inside and outside subvolume
// this preserves backward compatibility so that membrane subdomain
// inside and outside correspond to structure hierarchy when present
Pair<SubVolume, SubVolume> ret = DiffEquMathMapping.computeBoundaryConditionSource(model, simContext, surfaceClass);
SubVolume innerSubVolume = ret.one;
SubVolume outerSubVolume = ret.two;
//
// create subDomain
//
CompartmentSubDomain outerCompartment = mathDesc.getCompartmentSubDomain(outerSubVolume.getName());
CompartmentSubDomain innerCompartment = mathDesc.getCompartmentSubDomain(innerSubVolume.getName());
MembraneSubDomain memSubDomain = new MembraneSubDomain(innerCompartment, outerCompartment, surfaceClass.getName());
mathDesc.addSubDomain(memSubDomain);
}
}
//
// create Particle Contexts for all Particle Variables
//
Enumeration<SpeciesContextMapping> enumSCM = getSpeciesContextMappings();
Expression unitFactor = getUnitFactor(modelUnitSystem.getStochasticSubstanceUnit().divideBy(modelUnitSystem.getVolumeSubstanceUnit()));
while (enumSCM.hasMoreElements()) {
SpeciesContextMapping scm = enumSCM.nextElement();
SpeciesContext sc = scm.getSpeciesContext();
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure());
SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
if (scm.getVariable() instanceof ParticleVariable && scm.getDependencyExpression() == null) {
ParticleVariable particleVariable = (ParticleVariable) scm.getVariable();
//
// initial distribution of particles
//
ArrayList<ParticleInitialCondition> particleInitialConditions = new ArrayList<ParticleInitialCondition>();
ParticleInitialCondition pic = null;
if (getSimulationContext().isUsingConcentration()) {
Expression initialDistribution = scs.getInitialConcentrationParameter().getExpression() == null ? null : new Expression(getMathSymbol(scs.getInitialConcentrationParameter(), sm.getGeometryClass()));
if (particleVariable instanceof VolumeParticleVariable) {
initialDistribution = Expression.mult(initialDistribution, unitFactor);
}
pic = new ParticleInitialConditionConcentration(initialDistribution);
} else {
Expression initialCount = scs.getInitialCountParameter().getExpression() == null ? null : new Expression(getMathSymbol(scs.getInitialCountParameter(), sm.getGeometryClass()));
if (initialCount == null) {
throw new MappingException("initialCount not defined for speciesContext " + scs.getSpeciesContext().getName());
}
Expression locationX = new Expression("u");
Expression locationY = new Expression("u");
Expression locationZ = new Expression("u");
pic = new ParticleInitialConditionCount(initialCount, locationX, locationY, locationZ);
}
particleInitialConditions.add(pic);
//
// diffusion
//
Expression diffusion = new Expression(getMathSymbol(scs.getDiffusionParameter(), sm.getGeometryClass()));
Expression driftXExp = null;
if (scs.getVelocityXParameter().getExpression() != null) {
driftXExp = new Expression(getMathSymbol(scs.getVelocityXParameter(), sm.getGeometryClass()));
} else {
SpatialQuantity[] velX_quantities = scs.getVelocityQuantities(QuantityComponent.X);
if (velX_quantities.length > 0) {
int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
if (velX_quantities.length == 1 && numRegions == 1) {
driftXExp = new Expression(getMathSymbol(velX_quantities[0], sm.getGeometryClass()));
} else {
throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
}
}
}
Expression driftYExp = null;
if (scs.getVelocityYParameter().getExpression() != null) {
driftYExp = new Expression(getMathSymbol(scs.getVelocityYParameter(), sm.getGeometryClass()));
} else {
SpatialQuantity[] velY_quantities = scs.getVelocityQuantities(QuantityComponent.Y);
if (velY_quantities.length > 0) {
int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
if (velY_quantities.length == 1 && numRegions == 1) {
driftYExp = new Expression(getMathSymbol(velY_quantities[0], sm.getGeometryClass()));
} else {
throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
}
}
}
Expression driftZExp = null;
if (scs.getVelocityZParameter().getExpression() != null) {
driftZExp = new Expression(getMathSymbol(scs.getVelocityZParameter(), sm.getGeometryClass()));
} else {
SpatialQuantity[] velZ_quantities = scs.getVelocityQuantities(QuantityComponent.Z);
if (velZ_quantities.length > 0) {
int numRegions = simContext.getGeometry().getGeometrySurfaceDescription().getGeometricRegions(sm.getGeometryClass()).length;
if (velZ_quantities.length == 1 && numRegions == 1) {
driftZExp = new Expression(getMathSymbol(velZ_quantities[0], sm.getGeometryClass()));
} else {
throw new MappingException("multiple advection velocities enabled set for multiple volume domains ");
}
}
}
ParticleProperties particleProperties = new ParticleProperties(particleVariable, diffusion, driftXExp, driftYExp, driftZExp, particleInitialConditions);
GeometryClass myGC = sm.getGeometryClass();
if (myGC == null) {
throw new MappingException("Application '" + getSimulationContext().getName() + "'\nGeometry->StructureMapping->(" + sm.getStructure().getTypeName() + ")'" + sm.getStructure().getName() + "' must be mapped to geometry domain.\n(see 'Problems' tab)");
}
SubDomain subDomain = mathDesc.getSubDomain(myGC.getName());
subDomain.addParticleProperties(particleProperties);
}
}
for (ReactionStep reactionStep : reactionSteps) {
Kinetics kinetics = reactionStep.getKinetics();
StructureMapping sm = getSimulationContext().getGeometryContext().getStructureMapping(reactionStep.getStructure());
GeometryClass reactionStepGeometryClass = sm.getGeometryClass();
SubDomain subdomain = mathDesc.getSubDomain(reactionStepGeometryClass.getName());
KineticsParameter reactionRateParameter = null;
if (kinetics instanceof LumpedKinetics) {
reactionRateParameter = ((LumpedKinetics) kinetics).getLumpedReactionRateParameter();
} else {
reactionRateParameter = ((DistributedKinetics) kinetics).getReactionRateParameter();
}
// macroscopic_irreversible/Microscopic_irreversible for bimolecular membrane reactions. They will NOT go through MassAction solver.
if (kinetics.getKineticsDescription().equals(KineticsDescription.Macroscopic_irreversible) || kinetics.getKineticsDescription().equals(KineticsDescription.Microscopic_irreversible)) {
Expression radiusExp = getIdentifierSubstitutions(reactionStep.getKinetics().getKineticsParameterFromRole(Kinetics.ROLE_Binding_Radius).getExpression(), modelUnitSystem.getBindingRadiusUnit(), reactionStepGeometryClass);
if (radiusExp != null) {
Expression expCopy = new Expression(radiusExp);
try {
MassActionSolver.substituteParameters(expCopy, true).evaluateConstant();
} catch (ExpressionException e) {
throw new MathException(VCellErrorMessages.getMassActionSolverMessage(reactionStep.getName(), "Problem in binding radius of " + reactionStep.getName() + ": '" + radiusExp.infix() + "', " + e.getMessage()));
}
} else {
throw new MathException(VCellErrorMessages.getMassActionSolverMessage(reactionStep.getName(), "Binding radius of " + reactionStep.getName() + " is null."));
}
List<ParticleVariable> reactantParticles = new ArrayList<ParticleVariable>();
List<ParticleVariable> productParticles = new ArrayList<ParticleVariable>();
List<Action> forwardActions = new ArrayList<Action>();
for (ReactionParticipant rp : reactionStep.getReactionParticipants()) {
SpeciesContext sc = rp.getSpeciesContext();
SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
String varName = getMathSymbol(sc, scGeometryClass);
Variable var = mathDesc.getVariable(varName);
if (var instanceof ParticleVariable) {
ParticleVariable particle = (ParticleVariable) var;
if (rp instanceof Reactant) {
reactantParticles.add(particle);
if (!scs.isConstant() && !scs.isForceContinuous()) {
for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
if (radiusExp != null) {
forwardActions.add(Action.createDestroyAction(particle));
}
}
}
} else if (rp instanceof Product) {
productParticles.add(particle);
if (!scs.isConstant() && !scs.isForceContinuous()) {
for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
if (radiusExp != null) {
forwardActions.add(Action.createCreateAction(particle));
}
}
}
}
} else {
throw new MappingException("particle variable '" + varName + "' not found");
}
}
JumpProcessRateDefinition bindingRadius = new InteractionRadius(radiusExp);
// get jump process name
String jpName = TokenMangler.mangleToSName(reactionStep.getName());
// only for NFSim/Rules for now.
ProcessSymmetryFactor processSymmetryFactor = null;
if (forwardActions.size() > 0) {
ParticleJumpProcess forwardProcess = new ParticleJumpProcess(jpName, reactantParticles, bindingRadius, forwardActions, processSymmetryFactor);
subdomain.addParticleJumpProcess(forwardProcess);
}
} else // other type of reactions
{
/* check the reaction rate law to see if we need to decompose a reaction(reversible) into two jump processes.
rate constants are important in calculating the probability rate.
for Mass Action, we use KForward and KReverse,
for General Kinetics we parse reaction rate J to see if it is in Mass Action form.
*/
Expression forwardRate = null;
Expression reverseRate = null;
// Using the MassActionFunction to write out the math description
MassActionSolver.MassActionFunction maFunc = null;
if (kinetics.getKineticsDescription().equals(KineticsDescription.MassAction) || kinetics.getKineticsDescription().equals(KineticsDescription.General) || kinetics.getKineticsDescription().equals(KineticsDescription.GeneralPermeability)) {
Expression rateExp = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_ReactionRate).getExpression();
Parameter forwardRateParameter = null;
Parameter reverseRateParameter = null;
if (kinetics.getKineticsDescription().equals(KineticsDescription.MassAction)) {
forwardRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KForward);
reverseRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KReverse);
} else if (kinetics.getKineticsDescription().equals(KineticsDescription.GeneralPermeability)) {
forwardRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_Permeability);
reverseRateParameter = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_Permeability);
}
maFunc = MassActionSolver.solveMassAction(forwardRateParameter, reverseRateParameter, rateExp, reactionStep);
if (maFunc.getForwardRate() == null && maFunc.getReverseRate() == null) {
throw new MappingException("Cannot generate stochastic math mapping for the reaction:" + reactionStep.getName() + "\nLooking for the rate function according to the form of k1*Reactant1^Stoir1*Reactant2^Stoir2...-k2*Product1^Stoip1*Product2^Stoip2.");
} else {
if (maFunc.getForwardRate() != null) {
forwardRate = maFunc.getForwardRate();
}
if (maFunc.getReverseRate() != null) {
reverseRate = maFunc.getReverseRate();
}
}
}
if (maFunc != null) {
// if the reaction has forward rate (Mass action,HMMs), or don't have either forward or reverse rate (some other rate laws--like general)
// we process it as forward reaction
List<ParticleVariable> reactantParticles = new ArrayList<ParticleVariable>();
List<ParticleVariable> productParticles = new ArrayList<ParticleVariable>();
List<Action> forwardActions = new ArrayList<Action>();
List<Action> reverseActions = new ArrayList<Action>();
List<ReactionParticipant> reactants = maFunc.getReactants();
List<ReactionParticipant> products = maFunc.getProducts();
for (ReactionParticipant rp : reactants) {
SpeciesContext sc = rp.getSpeciesContext();
SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
String varName = getMathSymbol(sc, scGeometryClass);
Variable var = mathDesc.getVariable(varName);
if (var instanceof ParticleVariable) {
ParticleVariable particle = (ParticleVariable) var;
reactantParticles.add(particle);
if (!scs.isConstant() && !scs.isForceContinuous()) {
for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
if (forwardRate != null) {
forwardActions.add(Action.createDestroyAction(particle));
}
if (reverseRate != null) {
reverseActions.add(Action.createCreateAction(particle));
}
}
}
} else {
throw new MappingException("particle variable '" + varName + "' not found");
}
}
for (ReactionParticipant rp : products) {
SpeciesContext sc = rp.getSpeciesContext();
SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
GeometryClass scGeometryClass = getSimulationContext().getGeometryContext().getStructureMapping(sc.getStructure()).getGeometryClass();
String varName = getMathSymbol(sc, scGeometryClass);
Variable var = mathDesc.getVariable(varName);
if (var instanceof ParticleVariable) {
ParticleVariable particle = (ParticleVariable) var;
productParticles.add(particle);
if (!scs.isConstant() && !scs.isForceContinuous()) {
for (int i = 0; i < Math.abs(rp.getStoichiometry()); i++) {
if (forwardRate != null) {
forwardActions.add(Action.createCreateAction(particle));
}
if (reverseRate != null) {
reverseActions.add(Action.createDestroyAction(particle));
}
}
}
} else {
throw new MappingException("particle variable '" + varName + "' not found");
}
}
//
// There are two unit conversions required:
//
// 1) convert entire reaction rate from vcell reaction units to Smoldyn units (molecules/lengthunit^dim/timeunit)
// (where dim is 2 for membrane reactions and 3 for volume reactions)
//
// for forward rates:
// 2) convert each reactant from Smoldyn units (molecules/lengthunit^dim) to VCell units
// (where dim is 2 for membrane reactants and 3 for volume reactants)
//
// or
//
// for reverse rates:
// 2) convert each product from Smoldyn units (molecules/lengthunit^dim) to VCell units
// (where dim is 2 for membrane products and 3 for volume products)
//
RationalNumber reactionLocationDim = new RationalNumber(reactionStep.getStructure().getDimension());
VCUnitDefinition timeUnit = modelUnitSystem.getTimeUnit();
VCUnitDefinition smoldynReactionSizeUnit = modelUnitSystem.getLengthUnit().raiseTo(reactionLocationDim);
VCUnitDefinition smoldynSubstanceUnit = modelUnitSystem.getStochasticSubstanceUnit();
VCUnitDefinition smoldynReactionRateUnit = smoldynSubstanceUnit.divideBy(smoldynReactionSizeUnit).divideBy(timeUnit);
VCUnitDefinition vcellReactionRateUnit = reactionRateParameter.getUnitDefinition();
VCUnitDefinition reactionUnitFactor = smoldynReactionRateUnit.divideBy(vcellReactionRateUnit);
if (forwardRate != null) {
VCUnitDefinition smoldynReactantsUnit = modelUnitSystem.getInstance_DIMENSIONLESS();
// start with factor to translate entire reaction rate.
VCUnitDefinition forwardUnitFactor = reactionUnitFactor;
//
for (ReactionParticipant reactant : maFunc.getReactants()) {
VCUnitDefinition vcellReactantUnit = reactant.getSpeciesContext().getUnitDefinition();
boolean bForceContinuous = simContext.getReactionContext().getSpeciesContextSpec(reactant.getSpeciesContext()).isForceContinuous();
VCUnitDefinition smoldynReactantUnit = null;
if (bForceContinuous) {
// reactant is continuous (vcell units)
smoldynReactantUnit = reactant.getSpeciesContext().getUnitDefinition();
} else {
// reactant is a particle (smoldyn units)
RationalNumber reactantLocationDim = new RationalNumber(reactant.getStructure().getDimension());
VCUnitDefinition smoldynReactantSize = modelUnitSystem.getLengthUnit().raiseTo(reactantLocationDim);
smoldynReactantUnit = smoldynSubstanceUnit.divideBy(smoldynReactantSize);
}
// keep track of units of all reactants
smoldynReactantsUnit = smoldynReactantsUnit.multiplyBy(smoldynReactantUnit);
RationalNumber reactantStoichiometry = new RationalNumber(reactant.getStoichiometry());
VCUnitDefinition reactantUnitFactor = (vcellReactantUnit.divideBy(smoldynReactantUnit)).raiseTo(reactantStoichiometry);
// accumulate unit factors for all reactants
forwardUnitFactor = forwardUnitFactor.multiplyBy(reactantUnitFactor);
}
forwardRate = Expression.mult(forwardRate, getUnitFactor(forwardUnitFactor));
VCUnitDefinition smoldynExpectedForwardRateUnit = smoldynReactionRateUnit.divideBy(smoldynReactantsUnit);
// get probability
Expression exp = getIdentifierSubstitutions(forwardRate, smoldynExpectedForwardRateUnit, reactionStepGeometryClass).flatten();
JumpProcessRateDefinition partRateDef = new MacroscopicRateConstant(exp);
// create particle jump process
String jpName = TokenMangler.mangleToSName(reactionStep.getName());
// only for NFSim/Rules for now.
ProcessSymmetryFactor processSymmetryFactor = null;
if (forwardActions.size() > 0) {
ParticleJumpProcess forwardProcess = new ParticleJumpProcess(jpName, reactantParticles, partRateDef, forwardActions, processSymmetryFactor);
subdomain.addParticleJumpProcess(forwardProcess);
}
}
// end of forward rate not null
if (reverseRate != null) {
VCUnitDefinition smoldynProductsUnit = modelUnitSystem.getInstance_DIMENSIONLESS();
// start with factor to translate entire reaction rate.
VCUnitDefinition reverseUnitFactor = reactionUnitFactor;
//
for (ReactionParticipant product : maFunc.getProducts()) {
VCUnitDefinition vcellProductUnit = product.getSpeciesContext().getUnitDefinition();
boolean bForceContinuous = simContext.getReactionContext().getSpeciesContextSpec(product.getSpeciesContext()).isForceContinuous();
VCUnitDefinition smoldynProductUnit = null;
if (bForceContinuous) {
smoldynProductUnit = product.getSpeciesContext().getUnitDefinition();
} else {
RationalNumber productLocationDim = new RationalNumber(product.getStructure().getDimension());
VCUnitDefinition smoldynProductSize = modelUnitSystem.getLengthUnit().raiseTo(productLocationDim);
smoldynProductUnit = smoldynSubstanceUnit.divideBy(smoldynProductSize);
}
// keep track of units of all products
smoldynProductsUnit = smoldynProductsUnit.multiplyBy(smoldynProductUnit);
RationalNumber productStoichiometry = new RationalNumber(product.getStoichiometry());
VCUnitDefinition productUnitFactor = (vcellProductUnit.divideBy(smoldynProductUnit)).raiseTo(productStoichiometry);
// accumulate unit factors for all products
reverseUnitFactor = reverseUnitFactor.multiplyBy(productUnitFactor);
}
reverseRate = Expression.mult(reverseRate, getUnitFactor(reverseUnitFactor));
VCUnitDefinition smoldynExpectedReverseRateUnit = smoldynReactionRateUnit.divideBy(smoldynProductsUnit);
// get probability
Expression exp = getIdentifierSubstitutions(reverseRate, smoldynExpectedReverseRateUnit, reactionStepGeometryClass).flatten();
JumpProcessRateDefinition partProbRate = new MacroscopicRateConstant(exp);
// get jump process name
String jpName = TokenMangler.mangleToSName(reactionStep.getName() + "_reverse");
// only for NFSim/Rules for now.
ProcessSymmetryFactor processSymmetryFactor = null;
if (reverseActions.size() > 0) {
ParticleJumpProcess reverseProcess = new ParticleJumpProcess(jpName, productParticles, partProbRate, reverseActions, processSymmetryFactor);
subdomain.addParticleJumpProcess(reverseProcess);
}
}
// end of reverse rate not null
}
// end of maFunc not null
}
// end of reaction step for loop
}
//
for (int i = 0; i < fieldMathMappingParameters.length; i++) {
if (fieldMathMappingParameters[i] instanceof UnitFactorParameter) {
GeometryClass geometryClass = fieldMathMappingParameters[i].getGeometryClass();
Variable variable = newFunctionOrConstant(getMathSymbol(fieldMathMappingParameters[i], geometryClass), getIdentifierSubstitutions(fieldMathMappingParameters[i].getExpression(), fieldMathMappingParameters[i].getUnitDefinition(), geometryClass), fieldMathMappingParameters[i].getGeometryClass());
if (mathDesc.getVariable(variable.getName()) == null) {
mathDesc.addVariable(variable);
}
}
}
if (!mathDesc.isValid()) {
lg.warn(mathDesc.getVCML_database());
throw new MappingException("generated an invalid mathDescription: " + mathDesc.getWarning());
}
if (lg.isDebugEnabled()) {
System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string begin ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
System.out.println(mathDesc.getVCML());
System.out.println("]]]]]]]]]]]]]]]]]]]]]] VCML string end ]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]]");
}
}
Also used :
MembraneSubDomain(cbit.vcell.math.MembraneSubDomain)
LumpedKinetics(cbit.vcell.model.LumpedKinetics)
MathDescription(cbit.vcell.math.MathDescription)
ArrayList(java.util.ArrayList)
Product(cbit.vcell.model.Product)
SpeciesContext(cbit.vcell.model.SpeciesContext)
StructureMappingParameter(cbit.vcell.mapping.StructureMapping.StructureMappingParameter)
Reactant(cbit.vcell.model.Reactant)
ExpressionException(cbit.vcell.parser.ExpressionException)
CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain)
SubDomain(cbit.vcell.math.SubDomain)
MembraneSubDomain(cbit.vcell.math.MembraneSubDomain)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
SubVolume(cbit.vcell.geometry.SubVolume)
Vector(java.util.Vector)
SpatialQuantity(cbit.vcell.mapping.spatial.SpatialObject.SpatialQuantity)
SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter)
SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter)
JumpProcessRateDefinition(cbit.vcell.math.JumpProcessRateDefinition)
InteractionRadius(cbit.vcell.math.InteractionRadius)
ParticleJumpProcess(cbit.vcell.math.ParticleJumpProcess)
ModelParameter(cbit.vcell.model.Model.ModelParameter)
VCUnitDefinition(cbit.vcell.units.VCUnitDefinition)
CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain)
ParticleInitialCondition(cbit.vcell.math.ParticleProperties.ParticleInitialCondition)
ReactionStep(cbit.vcell.model.ReactionStep)
ParticleProperties(cbit.vcell.math.ParticleProperties)
Kinetics(cbit.vcell.model.Kinetics)
DistributedKinetics(cbit.vcell.model.DistributedKinetics)
LumpedKinetics(cbit.vcell.model.LumpedKinetics)
CompartmentSubDomain(cbit.vcell.math.CompartmentSubDomain)
SubDomain(cbit.vcell.math.SubDomain)
Domain(cbit.vcell.math.Variable.Domain)
MembraneSubDomain(cbit.vcell.math.MembraneSubDomain)
ReactionParticipant(cbit.vcell.model.ReactionParticipant)
GeometryClass(cbit.vcell.geometry.GeometryClass)
Action(cbit.vcell.math.Action)
VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable)
MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable)
ParticleVariable(cbit.vcell.math.ParticleVariable)
Variable(cbit.vcell.math.Variable)
SpeciesContextSpecProxyParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecProxyParameter)
SurfaceClass(cbit.vcell.geometry.SurfaceClass)
VariableHash(cbit.vcell.math.VariableHash)
VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable)
MembraneParticleVariable(cbit.vcell.math.MembraneParticleVariable)
ParticleVariable(cbit.vcell.math.ParticleVariable)
MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant)
Constant(cbit.vcell.math.Constant)
SymbolTableEntry(cbit.vcell.parser.SymbolTableEntry)
MacroscopicRateConstant(cbit.vcell.math.MacroscopicRateConstant)
RationalNumber(ucar.units_vcell.RationalNumber)
ModelUnitSystem(cbit.vcell.model.ModelUnitSystem)
Pair(org.vcell.util.Pair)
ParticleInitialConditionConcentration(cbit.vcell.math.ParticleProperties.ParticleInitialConditionConcentration)
ProcessSymmetryFactor(cbit.vcell.math.ParticleJumpProcess.ProcessSymmetryFactor)
Expression(cbit.vcell.parser.Expression)
VolumeParticleVariable(cbit.vcell.math.VolumeParticleVariable)
MathException(cbit.vcell.math.MathException)
Model(cbit.vcell.model.Model)
StructureMappingParameter(cbit.vcell.mapping.StructureMapping.StructureMappingParameter)
Parameter(cbit.vcell.model.Parameter)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
SpeciesContextSpecProxyParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecProxyParameter)
ModelParameter(cbit.vcell.model.Model.ModelParameter)
SpeciesContextSpecParameter(cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter)
MassActionSolver(cbit.vcell.model.MassActionSolver)
ParticleInitialConditionCount(cbit.vcell.math.ParticleProperties.ParticleInitialConditionCount)
Example 17 with KineticsParameter
use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.
the class RulebasedTransformer method transform.
private void transform(SimulationContext originalSimContext, SimulationContext transformedSimulationContext, ArrayList<ModelEntityMapping> entityMappings, MathMappingCallback mathMappingCallback) throws PropertyVetoException {
Model newModel = transformedSimulationContext.getModel();
Model originalModel = originalSimContext.getModel();
ModelEntityMapping em = null;
// list of rules created from the reactions; we apply the symmetry factor computed by bionetgen only to these
Set<ReactionRule> fromReactions = new HashSet<>();
for (SpeciesContext newSpeciesContext : newModel.getSpeciesContexts()) {
final SpeciesContext originalSpeciesContext = originalModel.getSpeciesContext(newSpeciesContext.getName());
// map new and old species contexts
em = new ModelEntityMapping(originalSpeciesContext, newSpeciesContext);
entityMappings.add(em);
if (newSpeciesContext.hasSpeciesPattern()) {
// it's perfect already and can't be improved
continue;
}
try {
MolecularType newmt = newModel.getRbmModelContainer().createMolecularType();
newModel.getRbmModelContainer().addMolecularType(newmt, false);
MolecularTypePattern newmtp_sc = new MolecularTypePattern(newmt);
SpeciesPattern newsp_sc = new SpeciesPattern();
newsp_sc.addMolecularTypePattern(newmtp_sc);
newSpeciesContext.setSpeciesPattern(newsp_sc);
RbmObservable newo = new RbmObservable(newModel, "O0_" + newmt.getName() + "_tot", newSpeciesContext.getStructure(), RbmObservable.ObservableType.Molecules);
MolecularTypePattern newmtp_ob = new MolecularTypePattern(newmt);
SpeciesPattern newsp_ob = new SpeciesPattern();
newsp_ob.addMolecularTypePattern(newmtp_ob);
newo.addSpeciesPattern(newsp_ob);
newModel.getRbmModelContainer().addObservable(newo);
// map new observable to old species context
em = new ModelEntityMapping(originalSpeciesContext, newo);
entityMappings.add(em);
} catch (ModelException e) {
e.printStackTrace();
throw new RuntimeException("unable to transform species context: " + e.getMessage());
} catch (PropertyVetoException e) {
// TODO Auto-generated catch block
e.printStackTrace();
}
}
ReactionSpec[] reactionSpecs = transformedSimulationContext.getReactionContext().getReactionSpecs();
for (ReactionSpec reactionSpec : reactionSpecs) {
if (reactionSpec.isExcluded()) {
// we create rules only from those reactions which are not excluded
continue;
}
ReactionStep rs = reactionSpec.getReactionStep();
String name = rs.getName();
String mangled = TokenMangler.fixTokenStrict(name);
mangled = newModel.getReactionName(mangled);
Kinetics k = rs.getKinetics();
if (!(k instanceof MassActionKinetics)) {
throw new RuntimeException("Only Mass Action Kinetics supported at this time, reaction \"" + rs.getName() + "\" uses kinetic law type \"" + rs.getKinetics().getName() + "\"");
}
boolean bReversible = rs.isReversible();
ReactionRule rr = new ReactionRule(newModel, mangled, rs.getStructure(), bReversible);
fromReactions.add(rr);
MassActionKinetics massActionKinetics = (MassActionKinetics) k;
List<Reactant> rList = rs.getReactants();
List<Product> pList = rs.getProducts();
// counting the stoichiometry - 2A+B means 3 reactants
int numReactants = 0;
for (Reactant r : rList) {
numReactants += r.getStoichiometry();
if (numReactants > 2) {
String message = "NFSim doesn't support more than 2 reactants within a reaction: " + name;
throw new RuntimeException(message);
}
}
int numProducts = 0;
for (Product p : pList) {
numProducts += p.getStoichiometry();
if (bReversible && numProducts > 2) {
String message = "NFSim doesn't support more than 2 products within a reversible reaction: " + name;
throw new RuntimeException(message);
}
}
RateLawType rateLawType = RateLawType.MassAction;
RbmKineticLaw kineticLaw = new RbmKineticLaw(rr, rateLawType);
try {
String forwardRateName = massActionKinetics.getForwardRateParameter().getName();
Expression forwardRateExp = massActionKinetics.getForwardRateParameter().getExpression();
String reverseRateName = massActionKinetics.getReverseRateParameter().getName();
Expression reverseRateExp = massActionKinetics.getReverseRateParameter().getExpression();
LocalParameter fR = kineticLaw.getLocalParameter(RbmKineticLawParameterType.MassActionForwardRate);
fR.setName(forwardRateName);
LocalParameter rR = kineticLaw.getLocalParameter(RbmKineticLawParameterType.MassActionReverseRate);
rR.setName(reverseRateName);
if (rs.hasReactant()) {
kineticLaw.setParameterValue(fR, forwardRateExp, true);
}
if (rs.hasProduct()) {
kineticLaw.setParameterValue(rR, reverseRateExp, true);
}
//
for (KineticsParameter reaction_p : massActionKinetics.getKineticsParameters()) {
if (reaction_p.getRole() == Kinetics.ROLE_UserDefined) {
LocalParameter rule_p = kineticLaw.getLocalParameter(reaction_p.getName());
if (rule_p == null) {
//
// after lazy parameter creation we didn't find a user-defined rule parameter with this same name.
//
// there must be a global symbol with the same name, that the local reaction parameter has overridden.
//
ParameterContext.LocalProxyParameter rule_proxy_parameter = null;
for (ProxyParameter proxyParameter : kineticLaw.getProxyParameters()) {
if (proxyParameter.getName().equals(reaction_p.getName())) {
rule_proxy_parameter = (LocalProxyParameter) proxyParameter;
}
}
if (rule_proxy_parameter != null) {
// we want to convert to local
boolean bConvertToGlobal = false;
kineticLaw.convertParameterType(rule_proxy_parameter, bConvertToGlobal);
} else {
// could find neither local parameter nor proxy parameter
throw new RuntimeException("user defined parameter " + reaction_p.getName() + " from reaction " + rs.getName() + " didn't map to a reactionRule parameter");
}
} else if (rule_p.getRole() == RbmKineticLawParameterType.UserDefined) {
kineticLaw.setParameterValue(rule_p, reaction_p.getExpression(), true);
rule_p.setUnitDefinition(reaction_p.getUnitDefinition());
} else {
throw new RuntimeException("user defined parameter " + reaction_p.getName() + " from reaction " + rs.getName() + " mapped to a reactionRule parameter with unexpected role " + rule_p.getRole().getDescription());
}
}
}
} catch (ExpressionException e) {
e.printStackTrace();
throw new RuntimeException("Problem attempting to set RbmKineticLaw expression: " + e.getMessage());
}
rr.setKineticLaw(kineticLaw);
KineticsParameter[] kpList = k.getKineticsParameters();
ModelParameter[] mpList = rs.getModel().getModelParameters();
ModelParameter mp = rs.getModel().getModelParameter(kpList[0].getName());
ReactionParticipant[] rpList = rs.getReactionParticipants();
for (ReactionParticipant p : rpList) {
if (p instanceof Reactant) {
int stoichiometry = p.getStoichiometry();
for (int i = 0; i < stoichiometry; i++) {
SpeciesPattern speciesPattern = new SpeciesPattern(rs.getModel(), p.getSpeciesContext().getSpeciesPattern());
ReactantPattern reactantPattern = new ReactantPattern(speciesPattern, p.getStructure());
rr.addReactant(reactantPattern);
}
} else if (p instanceof Product) {
int stoichiometry = p.getStoichiometry();
for (int i = 0; i < stoichiometry; i++) {
SpeciesPattern speciesPattern = new SpeciesPattern(rs.getModel(), p.getSpeciesContext().getSpeciesPattern());
ProductPattern productPattern = new ProductPattern(speciesPattern, p.getStructure());
rr.addProduct(productPattern);
}
}
}
// commented code below is probably obsolete, we verify (above) in the reaction the number of participants,
// no need to do it again in the corresponding rule
// if(rr.getReactantPatterns().size() > 2) {
// String message = "NFSim doesn't support more than 2 reactants within a reaction: " + name;
// throw new RuntimeException(message);
// }
// if(rr.getProductPatterns().size() > 2) {
// String message = "NFSim doesn't support more than 2 products within a reaction: " + name;
// throw new RuntimeException(message);
// }
newModel.removeReactionStep(rs);
newModel.getRbmModelContainer().addReactionRule(rr);
}
for (ReactionRuleSpec rrs : transformedSimulationContext.getReactionContext().getReactionRuleSpecs()) {
if (rrs == null) {
continue;
}
ReactionRule rr = rrs.getReactionRule();
if (rrs.isExcluded()) {
// delete those rules which are disabled (excluded) in the Specifications / Reaction table
newModel.getRbmModelContainer().removeReactionRule(rr);
continue;
}
}
// now that we generated the rules we can delete the reaction steps they're coming from
for (ReactionStep rs : newModel.getReactionSteps()) {
newModel.removeReactionStep(rs);
}
try {
// we invoke bngl just for the purpose of generating the xml file, which we'll then use to extract the symmetry factor
generateNetwork(transformedSimulationContext, fromReactions, mathMappingCallback);
} catch (ClassNotFoundException | IOException e) {
// TODO Auto-generated catch block
e.printStackTrace();
}
System.out.println("Finished RuleBased Transformer.");
}
Also used :
Product(cbit.vcell.model.Product)
SpeciesContext(cbit.vcell.model.SpeciesContext)
Reactant(cbit.vcell.model.Reactant)
LocalProxyParameter(cbit.vcell.mapping.ParameterContext.LocalProxyParameter)
SpeciesPattern(org.vcell.model.rbm.SpeciesPattern)
ExpressionException(cbit.vcell.parser.ExpressionException)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
RateLawType(cbit.vcell.model.RbmKineticLaw.RateLawType)
HashSet(java.util.HashSet)
ReactantPattern(cbit.vcell.model.ReactantPattern)
ReactionRule(cbit.vcell.model.ReactionRule)
ModelException(cbit.vcell.model.ModelException)
ProductPattern(cbit.vcell.model.ProductPattern)
RbmObservable(cbit.vcell.model.RbmObservable)
RbmKineticLaw(cbit.vcell.model.RbmKineticLaw)
IOException(java.io.IOException)
MolecularType(org.vcell.model.rbm.MolecularType)
PropertyVetoException(java.beans.PropertyVetoException)
LocalParameter(cbit.vcell.mapping.ParameterContext.LocalParameter)
ModelParameter(cbit.vcell.model.Model.ModelParameter)
ProxyParameter(cbit.vcell.model.ProxyParameter)
LocalProxyParameter(cbit.vcell.mapping.ParameterContext.LocalProxyParameter)
Expression(cbit.vcell.parser.Expression)
ReactionStep(cbit.vcell.model.ReactionStep)
Model(cbit.vcell.model.Model)
MassActionKinetics(cbit.vcell.model.MassActionKinetics)
Kinetics(cbit.vcell.model.Kinetics)
MassActionKinetics(cbit.vcell.model.MassActionKinetics)
MolecularTypePattern(org.vcell.model.rbm.MolecularTypePattern)
ReactionParticipant(cbit.vcell.model.ReactionParticipant)
Example 18 with KineticsParameter
use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.
the class ReactionStep method setKinetics.
/**
* Sets the kinetics property (cbit.vcell.model.Kinetics) value.
* @param kinetics The new value for the property.
* @see #getKinetics
*/
public void setKinetics(Kinetics kinetics) {
Kinetics oldValue = fieldKinetics;
//
if (oldValue != null) {
oldValue.removePropertyChangeListener(this);
oldValue.removePropertyChangeListener(this);
removePropertyChangeListener(oldValue);
removePropertyChangeListener(oldValue);
}
fieldKinetics = kinetics;
if (kinetics != null) {
kinetics.removePropertyChangeListener(this);
kinetics.addPropertyChangeListener(this);
removePropertyChangeListener(kinetics);
addPropertyChangeListener(kinetics);
}
//
try {
KineticsParameter chargeValenceParameter = getKinetics().getChargeValenceParameter();
if (kinetics.getKineticsDescription().isElectrical()) {
if (getPhysicsOptions() == PHYSICS_MOLECULAR_ONLY) {
if (chargeValenceParameter != null && !chargeValenceParameter.getExpression().isZero()) {
setPhysicsOptions(PHYSICS_MOLECULAR_AND_ELECTRICAL);
} else {
setPhysicsOptions(PHYSICS_ELECTRICAL_ONLY);
}
}
} else {
if (getPhysicsOptions() == PHYSICS_ELECTRICAL_ONLY) {
if (chargeValenceParameter != null && !chargeValenceParameter.getExpression().isZero()) {
setPhysicsOptions(PHYSICS_MOLECULAR_AND_ELECTRICAL);
} else {
setPhysicsOptions(PHYSICS_MOLECULAR_ONLY);
}
}
}
if (getKinetics() != null) {
if (chargeValenceParameter != null) {
if (chargeValenceParameter.getExpression().isZero()) {
chargeValenceParameter.setExpression(new Expression(1.0));
}
}
}
} catch (PropertyVetoException e) {
e.printStackTrace(System.out);
}
firePropertyChange(PROPERTY_NAME_KINETICS, oldValue, kinetics);
}
Also used :
PropertyVetoException(java.beans.PropertyVetoException)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
Expression(cbit.vcell.parser.Expression)
Example 19 with KineticsParameter
use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.
the class ReactionCartoonTool method detailsDeleteSpecies.
private static DeleteSpeciesInfo detailsDeleteSpecies(Component requester, SpeciesContext[] speciesContextArr, ReactionStep[] toBeDeletedReactStepArr, ReactionCartoon rxCartoon) throws Exception, UserCancelException {
if (speciesContextArr == null || speciesContextArr.length == 0) {
return null;
}
// Warn user that there may be some BioModel components that reference speciesContext to be removed
// Get ReactionParticipant list
Collection<Shape> rxPartColl = rxCartoon.getShapes();
HashMap<SpeciesContext, HashSet<ReactionParticipant>> rxPartHashMap = new HashMap<SpeciesContext, HashSet<ReactionParticipant>>();
for (Shape objShape : rxPartColl) {
if (objShape instanceof ReactionParticipantShape) {
ReactionParticipant objReactionParticipant = ((ReactionParticipantShape) objShape).getReactionParticipant();
if (Arrays.asList(speciesContextArr).contains(objReactionParticipant.getSpeciesContext())) {
if (!rxPartHashMap.containsKey(objReactionParticipant.getSpeciesContext())) {
rxPartHashMap.put(objReactionParticipant.getSpeciesContext(), new HashSet<ReactionParticipant>());
}
if (!rxPartHashMap.get(objReactionParticipant.getSpeciesContext()).contains(objReactionParticipant)) {
rxPartHashMap.get(objReactionParticipant.getSpeciesContext()).add(objReactionParticipant);
}
}
}
}
int reactionParticipantCount = 0;
for (HashSet<ReactionParticipant> objReactPart : rxPartHashMap.values()) {
reactionParticipantCount += objReactPart.size();
}
// find bioModel and get SymbolTable references to SpeciesContext
BioModelEditor bioModelEditor = (BioModelEditor) BeanUtils.findTypeParentOfComponent(requester, BioModelEditor.class);
if (bioModelEditor == null) {
throw new Exception("Error deleting Speciescontext, Can't find BiomodelEditor");
}
BioModel bioModel = bioModelEditor.getBioModelWindowManager().getVCDocument();
HashMap<SpeciesContext, HashSet<SymbolTableEntry>> referencingSymbolsHashMap = new HashMap<SpeciesContext, HashSet<SymbolTableEntry>>();
for (int i = 0; i < speciesContextArr.length; i++) {
List<SymbolTableEntry> referencingSymbolsList = bioModel.findReferences(speciesContextArr[i]);
if (referencingSymbolsList != null && referencingSymbolsList.size() > 0) {
if (!referencingSymbolsHashMap.containsKey(speciesContextArr[i])) {
referencingSymbolsHashMap.put(speciesContextArr[i], new HashSet<SymbolTableEntry>());
}
referencingSymbolsHashMap.get(speciesContextArr[i]).addAll(referencingSymbolsList);
}
}
int referencingSymbolsCount = 0;
for (HashSet<SymbolTableEntry> objSimTableEntry : referencingSymbolsHashMap.values()) {
referencingSymbolsCount += objSimTableEntry.size();
}
// Warn user about delete
HashMap<SpeciesContext, Boolean> bUnresolvableHashMap = new HashMap<SpeciesContext, Boolean>();
for (int i = 0; i < speciesContextArr.length; i++) {
bUnresolvableHashMap.put(speciesContextArr[i], Boolean.FALSE);
}
String[][] rowData = null;
if (rxPartHashMap.size() == 0 && referencingSymbolsHashMap.size() == 0) {
rowData = new String[speciesContextArr.length][4];
for (int i = 0; i < speciesContextArr.length; i++) {
rowData[i][0] = speciesContextArr[i].getName();
rowData[i][1] = "";
rowData[i][2] = "";
rowData[i][3] = "";
}
Arrays.sort(rowData, new Comparator<String[]>() {
@Override
public int compare(String[] o1, String[] o2) {
return o1[0].compareToIgnoreCase(o2[0]);
}
});
} else {
// find SpeciesContext that had no reference warnings
Vector<SpeciesContext> speciesContextNoReferences = new Vector<SpeciesContext>();
for (int i = 0; i < speciesContextArr.length; i++) {
if (!rxPartHashMap.containsKey(speciesContextArr[i]) && !referencingSymbolsHashMap.containsKey(speciesContextArr[i])) {
speciesContextNoReferences.add(speciesContextArr[i]);
}
}
rowData = new String[reactionParticipantCount + referencingSymbolsCount + speciesContextNoReferences.size()][4];
int count = 0;
for (SpeciesContext objSpeciesContext : speciesContextNoReferences) {
rowData[count][0] = objSpeciesContext.getName();
rowData[count][1] = "";
rowData[count][2] = "";
rowData[count][3] = "";
count++;
}
for (SpeciesContext objSpeciesContext : rxPartHashMap.keySet()) {
Iterator<ReactionParticipant> iterRxPart = rxPartHashMap.get(objSpeciesContext).iterator();
while (iterRxPart.hasNext()) {
rowData[count][0] = objSpeciesContext.getName();
rowData[count][1] = "";
rowData[count][2] = "Reaction Diagram stoichiometry '" + iterRxPart.next().getReactionStep().getName() + "'";
rowData[count][3] = "";
count++;
}
}
for (SpeciesContext objSpeciesContext : referencingSymbolsHashMap.keySet()) {
Iterator<SymbolTableEntry> iterSymbolTableEntry = referencingSymbolsHashMap.get(objSpeciesContext).iterator();
while (iterSymbolTableEntry.hasNext()) {
rowData[count][0] = objSpeciesContext.getName();
rowData[count][1] = "";
SymbolTableEntry objSymbolTableEntry = iterSymbolTableEntry.next();
boolean bKineticsParameter = objSymbolTableEntry instanceof KineticsParameter;
if (bKineticsParameter) {
KineticsParameter kp = (KineticsParameter) objSymbolTableEntry;
boolean isOK = kp.isRegenerated();
for (int i = 0; toBeDeletedReactStepArr != null && i < toBeDeletedReactStepArr.length; i++) {
if (toBeDeletedReactStepArr[i] == kp.getKinetics().getReactionStep()) {
// OK to delete this Speciescontext if were deleting the reaction that contained the reference
isOK = true;
}
}
rowData[count][1] = (isOK ? "" : RXSPECIES_ERROR);
bUnresolvableHashMap.put(objSpeciesContext, bUnresolvableHashMap.get(objSpeciesContext) || !isOK);
}
boolean bReaction = objSymbolTableEntry.getNameScope() instanceof ReactionNameScope;
rowData[count][2] = (bReaction ? "Reaction" : objSymbolTableEntry.getNameScope().getClass().getName()) + "( " + objSymbolTableEntry.getNameScope().getName() + " )";
rowData[count][3] = (bKineticsParameter ? "Parameter" : objSymbolTableEntry.getClass().getName()) + "( " + objSymbolTableEntry.getName() + " )";
count++;
}
}
// for (SymbolTableEntry referencingSTE : referencingSymbols) {
// System.out.println("REFERENCE "+referencingSTE.getClass().getName()+"("+referencingSTE.getName()+") nameScope "+referencingSTE.getNameScope().getClass().getName()+"("+referencingSTE.getNameScope().getName()+")");
// }
Arrays.sort(rowData, new Comparator<String[]>() {
@Override
public int compare(String[] o1, String[] o2) {
return o1[0].compareToIgnoreCase(o2[0]);
}
});
}
if (rowData == null || rowData.length == 0) {
return null;
}
return new DeleteSpeciesInfo(rxPartHashMap, bUnresolvableHashMap, rowData);
}
Also used :
SpeciesContextShape(cbit.vcell.graph.SpeciesContextShape)
RubberBandRectShape(cbit.gui.graph.RubberBandRectShape)
ProductShape(cbit.vcell.graph.ProductShape)
ContainerShape(cbit.gui.graph.ContainerShape)
CatalystShape(cbit.vcell.graph.CatalystShape)
FluxReactionShape(cbit.vcell.graph.FluxReactionShape)
ContainerContainerShape(cbit.vcell.graph.ContainerContainerShape)
ReactantShape(cbit.vcell.graph.ReactantShape)
ElipseShape(cbit.gui.graph.ElipseShape)
SimpleReactionShape(cbit.vcell.graph.SimpleReactionShape)
ReactionStepShape(cbit.vcell.graph.ReactionStepShape)
ReactionContainerShape(cbit.vcell.graph.ReactionContainerShape)
Shape(cbit.gui.graph.Shape)
RuleParticipantSignatureDiagramShape(cbit.vcell.graph.RuleParticipantSignatureDiagramShape)
ReactionRuleDiagramShape(cbit.vcell.graph.ReactionRuleDiagramShape)
RubberBandEdgeShape(cbit.gui.graph.RubberBandEdgeShape)
ReactionParticipantShape(cbit.vcell.graph.ReactionParticipantShape)
IdentityHashMap(java.util.IdentityHashMap)
HashMap(java.util.HashMap)
SpeciesContext(cbit.vcell.model.SpeciesContext)
ReactionParticipantShape(cbit.vcell.graph.ReactionParticipantShape)
SymbolTableEntry(cbit.vcell.parser.SymbolTableEntry)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
BioModelEditor(cbit.vcell.client.desktop.biomodel.BioModelEditor)
Vector(java.util.Vector)
ReactionNameScope(cbit.vcell.model.ReactionStep.ReactionNameScope)
HashSet(java.util.HashSet)
Point(java.awt.Point)
PropertyVetoException(java.beans.PropertyVetoException)
UtilCancelException(org.vcell.util.UtilCancelException)
ExpressionException(cbit.vcell.parser.ExpressionException)
UserCancelException(org.vcell.util.UserCancelException)
BioModel(cbit.vcell.biomodel.BioModel)
ReactionParticipant(cbit.vcell.model.ReactionParticipant)
Example 20 with KineticsParameter
use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.
the class BioCartoonTool method pasteReactionSteps0.
/**
* pasteReactionSteps0 : does the actual pasting. First called with a cloned model, to track issues. If user still wants to proceed, the paste
* is performed on the original model.
*
* Insert the method's description here.
* Creation date: (5/10/2003 3:55:25 PM)
* @param pasteToModel cbit.vcell.model.Model
* @param pasteToStructure cbit.vcell.model.Structure
* @param bNew boolean
*/
private static final PasteHelper pasteReactionSteps0(HashMap<String, HashMap<ReactionParticipant, Structure>> rxPartMapStructure, Component parent, IssueContext issueContext, ReactionStep[] copyFromRxSteps, Model pasteToModel, Structure pasteToStructure, boolean bNew, /*boolean bUseDBSpecies,*/
UserResolvedRxElements userResolvedRxElements) throws Exception {
HashMap<BioModelEntityObject, BioModelEntityObject> reactionsAndSpeciesContexts = new HashMap<>();
if (copyFromRxSteps == null || copyFromRxSteps.length == 0 || pasteToModel == null || pasteToStructure == null) {
throw new IllegalArgumentException("CartoonTool.pasteReactionSteps Error " + (copyFromRxSteps == null || copyFromRxSteps.length == 0 ? "reactionStepsArr empty " : "") + (pasteToModel == null ? "model is null " : "") + (pasteToStructure == null ? "struct is null " : ""));
}
if (!pasteToModel.contains(pasteToStructure)) {
throw new IllegalArgumentException("CartoonTool.pasteReactionSteps model " + pasteToModel.getName() + " does not contain structure " + pasteToStructure.getName());
}
// Check PasteToModel has preferred targets if set
if (userResolvedRxElements != null) {
for (int i = 0; i < userResolvedRxElements.toSpeciesArr.length; i++) {
if (userResolvedRxElements.toSpeciesArr[i] != null) {
if (!pasteToModel.contains(userResolvedRxElements.toSpeciesArr[i])) {
throw new RuntimeException("PasteToModel does not contain preferred Species " + userResolvedRxElements.toSpeciesArr[i]);
}
}
if (userResolvedRxElements.toStructureArr[i] != null) {
if (!pasteToModel.contains(userResolvedRxElements.toStructureArr[i])) {
throw new RuntimeException("PasteToModel does not contain preferred Structure " + userResolvedRxElements.toStructureArr[i]);
}
}
}
}
int counter = 0;
Structure currentStruct = pasteToStructure;
String copiedStructName = copyFromRxSteps[counter].getStructure().getName();
StructureTopology structTopology = (copyFromRxSteps[counter].getModel() == null ? pasteToModel.getStructureTopology() : copyFromRxSteps[counter].getModel().getStructureTopology());
IdentityHashMap<Species, Species> speciesHash = new IdentityHashMap<Species, Species>();
IdentityHashMap<SpeciesContext, SpeciesContext> speciesContextHash = new IdentityHashMap<SpeciesContext, SpeciesContext>();
Vector<Issue> issueVector = new Vector<Issue>();
do {
// create a new reaction, instead of cloning the old one; set struc
ReactionStep copyFromReactionStep = copyFromRxSteps[counter];
String newName = copyFromReactionStep.getName();
while (pasteToModel.getReactionStep(newName) != null) {
newName = org.vcell.util.TokenMangler.getNextEnumeratedToken(newName);
}
ReactionStep newReactionStep = null;
if (copyFromReactionStep instanceof SimpleReaction) {
newReactionStep = new SimpleReaction(pasteToModel, currentStruct, newName, copyFromReactionStep.isReversible());
} else if (copyFromReactionStep instanceof FluxReaction && currentStruct instanceof Membrane) {
newReactionStep = new FluxReaction(pasteToModel, (Membrane) currentStruct, null, newName, copyFromReactionStep.isReversible());
}
pasteToModel.addReactionStep(newReactionStep);
reactionsAndSpeciesContexts.put(newReactionStep, copyFromReactionStep);
Structure toRxnStruct = newReactionStep.getStructure();
Structure fromRxnStruct = copyFromReactionStep.getStructure();
if (!fromRxnStruct.getClass().equals(pasteToStructure.getClass())) {
throw new Exception("Cannot copy reaction from " + fromRxnStruct.getTypeName() + " to " + pasteToStructure.getTypeName() + ".");
}
// add appropriate reactionParticipants to newReactionStep.
StructureTopology toStructureTopology = pasteToModel.getStructureTopology();
ReactionParticipant[] copyFromRxParticipantArr = copyFromReactionStep.getReactionParticipants();
if (rxPartMapStructure == null) {
// null during 'issues' trial
rxPartMapStructure = new HashMap<String, HashMap<ReactionParticipant, Structure>>();
}
if (rxPartMapStructure.get(copyFromReactionStep.getName()) == null) {
// Ask user to assign species to compartments for each reaction to be pasted
rxPartMapStructure.put(copyFromReactionStep.getName(), askUserResolveMembraneConnections(parent, pasteToModel.getStructures(), currentStruct, fromRxnStruct, toRxnStruct, copyFromRxParticipantArr, toStructureTopology, structTopology));
}
for (int i = 0; i < copyFromRxParticipantArr.length; i += 1) {
Structure pasteToStruct = currentStruct;
// if(toRxnStruct instanceof Membrane){
pasteToStruct = rxPartMapStructure.get(copyFromReactionStep.getName()).get(copyFromRxParticipantArr[i]);
// if(pasteToStruct == null){
// for(ReactionParticipant myRXPart:rxPartMapStructure.get(copyFromReactionStep.getName()).keySet()){
// if(myRXPart.getSpeciesContext().getName().equals(copyFromRxParticipantArr[i].getSpeciesContext().getName())){
// pasteToStruct = rxPartMapStructure.get(copyFromReactionStep.getName()).get(myRXPart);
// break;
// }
// }
// }
// }
// this adds the speciesContexts and species (if any) to the model)
String rootSC = ReactionCartoonTool.speciesContextRootFinder(copyFromRxParticipantArr[i].getSpeciesContext());
SpeciesContext newSc = null;
SpeciesContext[] matchSC = pasteToModel.getSpeciesContexts();
for (int j = 0; matchSC != null && j < matchSC.length; j++) {
String matchRoot = ReactionCartoonTool.speciesContextRootFinder(matchSC[j]);
if (matchRoot != null && matchRoot.equals(rootSC) && matchSC[j].getStructure().getName().equals(pasteToStruct.getName())) {
newSc = matchSC[j];
reactionsAndSpeciesContexts.put(newSc, matchSC[j]);
break;
}
}
if (newSc == null) {
newSc = pasteSpecies(parent, copyFromRxParticipantArr[i].getSpecies(), rootSC, pasteToModel, pasteToStruct, bNew, /*bUseDBSpecies,*/
speciesHash, UserResolvedRxElements.getPreferredReactionElement(userResolvedRxElements, copyFromRxParticipantArr[i]));
reactionsAndSpeciesContexts.put(newSc, copyFromRxParticipantArr[i].getSpeciesContext());
}
// record the old-new speciesContexts (reactionparticipants) in the IdHashMap, this is useful, esp for 'Paste new', while replacing proxyparams.
SpeciesContext oldSc = copyFromRxParticipantArr[i].getSpeciesContext();
if (speciesContextHash.get(oldSc) == null) {
speciesContextHash.put(oldSc, newSc);
}
if (copyFromRxParticipantArr[i] instanceof Reactant) {
newReactionStep.addReactionParticipant(new Reactant(null, newReactionStep, newSc, copyFromRxParticipantArr[i].getStoichiometry()));
} else if (copyFromRxParticipantArr[i] instanceof Product) {
newReactionStep.addReactionParticipant(new Product(null, newReactionStep, newSc, copyFromRxParticipantArr[i].getStoichiometry()));
} else if (copyFromRxParticipantArr[i] instanceof Catalyst) {
newReactionStep.addCatalyst(newSc);
}
}
// // If 'newReactionStep' is a fluxRxn, set its fluxCarrier
// if (newReactionStep instanceof FluxReaction) {
// if (fluxCarrierSp != null) {
// ((FluxReaction)newReactionStep).setFluxCarrier(fluxCarrierSp, pasteToModel);
// } else {
// throw new RuntimeException("Could not set FluxCarrier species for the flux reaction to be pasted");
// }
// }
// For each kinetic parameter expression for new kinetics, replace the proxyParams from old kinetics with proxyParams in new kinetics
// i.e., if the proxyParams are speciesContexts, replace with corresponding speciesContext in newReactionStep;
// if the proxyParams are structureSizes or MembraneVoltages, replace with corresponding structure quantity in newReactionStep
Kinetics oldKinetics = copyFromReactionStep.getKinetics();
KineticsParameter[] oldKps = oldKinetics.getKineticsParameters();
KineticsProxyParameter[] oldKprps = oldKinetics.getProxyParameters();
Hashtable<String, Expression> paramExprHash = new Hashtable<String, Expression>();
for (int i = 0; oldKps != null && i < oldKps.length; i++) {
Expression newExpression = new Expression(oldKps[i].getExpression());
for (int j = 0; oldKprps != null && j < oldKprps.length; j++) {
// check if kinetic proxy parameter is in kinetic parameter expression
if (newExpression.hasSymbol(oldKprps[j].getName())) {
SymbolTableEntry ste = oldKprps[j].getTarget();
Model pasteFromModel = copyFromReactionStep.getModel();
if (ste instanceof SpeciesContext) {
// if newRxnStruct is a feature/membrane, get matching spContexts from old reaction and replace them in new rate expr.
SpeciesContext oldSC = (SpeciesContext) ste;
SpeciesContext newSC = speciesContextHash.get(oldSC);
if (newSC == null) {
// check if oldSc is present in paste-model; if not, add it.
if (!pasteToModel.equals(pasteFromModel)) {
if (pasteToModel.getSpeciesContext(oldSC.getName()) == null) {
// if paste-model has oldSc struct, paste it there,
Structure newSCStruct = pasteToModel.getStructure(oldSC.getStructure().getName());
if (newSCStruct != null) {
newSC = pasteSpecies(parent, oldSC.getSpecies(), null, pasteToModel, newSCStruct, bNew, /*bUseDBSpecies,*/
speciesHash, UserResolvedRxElements.getPreferredReactionElement(userResolvedRxElements, oldSC));
speciesContextHash.put(oldSC, newSC);
} else {
// oldStruct wasn't found in paste-model, paste it in newRxnStruct and add warning to issues list
newSC = pasteSpecies(parent, oldSC.getSpecies(), null, pasteToModel, toRxnStruct, bNew, /*bUseDBSpecies,*/
speciesHash, UserResolvedRxElements.getPreferredReactionElement(userResolvedRxElements, oldSC));
speciesContextHash.put(oldSC, newSC);
Issue issue = new Issue(oldSC, issueContext, IssueCategory.CopyPaste, "SpeciesContext '" + oldSC.getSpecies().getCommonName() + "' was not found in compartment '" + oldSC.getStructure().getName() + "' in the model; the species was added to the compartment '" + toRxnStruct.getName() + "' where the reaction was pasted.", Issue.SEVERITY_WARNING);
issueVector.add(issue);
}
}
}
// if models are the same and newSc is null, then oldSc is not a rxnParticipant. Leave it as is in the expr.
}
if (newSC != null) {
reactionsAndSpeciesContexts.put(newSC, oldSC);
newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(newSC.getName()));
}
// SpeciesContext sc = null;
// Species newSp = model.getSpecies(oldSc.getSpecies().getCommonName());
// if (oldSc.getStructure() == (oldRxnStruct)) {
// sc = model.getSpeciesContext(newSp, newRxnStruct);
// } else {
// if (newRxnStruct instanceof Membrane) {
// // for a membrane, we need to make sure that inside-outside spContexts used are appropriately replaced.
// if (oldSc.getStructure() == ((Membrane)oldRxnStruct).getOutsideFeature()) {
// // old speciesContext is outside (old) membrane, new spContext should be outside new membrane
// sc = model.getSpeciesContext(newSp, ((Membrane)newRxnStruct).getOutsideFeature());
// } else if (oldSc.getStructure() == ((Membrane)oldRxnStruct).getInsideFeature()) {
// // old speciesContext is inside (old) membrane, new spContext should be inside new membrane
// sc = model.getSpeciesContext(newSp, ((Membrane)newRxnStruct).getInsideFeature());
// }
// }
// }
// if (sc != null) {
// newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(sc.getName()));
// }
} else if (ste instanceof StructureSize) {
Structure str = ((StructureSize) ste).getStructure();
// if the structure size used is same as the structure in which the reaction is present, change the structSize to appropriate new struct
if (str.compareEqual(fromRxnStruct)) {
newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(toRxnStruct.getStructureSize().getName()));
} else {
if (fromRxnStruct instanceof Membrane) {
if (str.equals(structTopology.getOutsideFeature((Membrane) fromRxnStruct))) {
newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(structTopology.getOutsideFeature((Membrane) toRxnStruct).getStructureSize().getName()));
} else if (str.equals(structTopology.getInsideFeature((Membrane) fromRxnStruct))) {
newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(structTopology.getInsideFeature((Membrane) toRxnStruct).getStructureSize().getName()));
}
}
}
} else if (ste instanceof MembraneVoltage) {
Membrane membr = ((MembraneVoltage) ste).getMembrane();
// if the MembraneVoltage used is same as that of the membrane in which the reaction is present, change the MemVoltage
if ((fromRxnStruct instanceof Membrane) && (membr.compareEqual(fromRxnStruct))) {
newExpression.substituteInPlace(new Expression(ste.getName()), new Expression(((Membrane) toRxnStruct).getMembraneVoltage().getName()));
}
} else if (ste instanceof ModelParameter) {
// see if model has this global parameter (if rxn is being pasted into another model, it won't)
if (!pasteToModel.equals(pasteFromModel)) {
ModelParameter oldMp = (ModelParameter) ste;
ModelParameter mp = pasteToModel.getModelParameter(oldMp.getName());
boolean bNonNumeric = false;
String newMpName = oldMp.getName();
if (mp != null) {
// new model has a model parameter with same name - are they the same param?
if (!mp.getExpression().equals(oldMp.getExpression())) {
// no, they are not the same param, so mangle the 'ste' name and add as global in the other model
while (pasteToModel.getModelParameter(newMpName) != null) {
newMpName = TokenMangler.getNextEnumeratedToken(newMpName);
}
// if expression if numeric, add it as such. If not, set it to 0.0 and add it as global
Expression exp = oldMp.getExpression();
if (!exp.flatten().isNumeric()) {
exp = new Expression(0.0);
bNonNumeric = true;
}
ModelParameter newMp = pasteToModel.new ModelParameter(newMpName, exp, Model.ROLE_UserDefined, oldMp.getUnitDefinition());
String annotation = "Copied from model : " + pasteFromModel.getNameScope();
newMp.setModelParameterAnnotation(annotation);
pasteToModel.addModelParameter(newMp);
// if global param name had to be changed, make sure newExpr is updated as well.
if (!newMpName.equals(oldMp.getName())) {
newExpression.substituteInPlace(new Expression(oldMp.getName()), new Expression(newMpName));
}
}
} else {
// no global param with same name was found in other model, so add it to other model.
// if expression if numeric, add it as such. If not, set it to 0.0 and add it as global
Expression exp = oldMp.getExpression();
if (!exp.flatten().isNumeric()) {
exp = new Expression(0.0);
bNonNumeric = true;
}
ModelParameter newMp = pasteToModel.new ModelParameter(newMpName, exp, Model.ROLE_UserDefined, oldMp.getUnitDefinition());
String annotation = "Copied from model : " + pasteFromModel.getNameScope();
newMp.setModelParameterAnnotation(annotation);
pasteToModel.addModelParameter(newMp);
}
// if a non-numeric parameter was encountered in the old model, it was added as a numeric (0.0), warn user of change.
if (bNonNumeric) {
Issue issue = new Issue(oldMp, issueContext, IssueCategory.CopyPaste, "Global parameter '" + oldMp.getName() + "' was non-numeric; it has been added " + "as global parameter '" + newMpName + "' in the new model with value = 0.0. " + "Please update its value, if required, before using it.", Issue.SEVERITY_WARNING);
issueVector.add(issue);
}
}
}
}
// end - if newExpr.hasSymbol(ProxyParam)
}
// now if store <param names, new expression> in hashTable
if (paramExprHash.get(oldKps[i].getName()) == null) {
paramExprHash.put(oldKps[i].getName(), newExpression);
}
}
// end for - oldKps (old kinetic parameters)
// use this new expression to generate 'vcml' for the (new) kinetics (easier way to transfer all kinetic parameters)
String newKineticsStr = oldKinetics.writeTokensWithReplacingProxyParams(paramExprHash);
// convert the kinetics 'vcml' to tokens.
CommentStringTokenizer kineticsTokens = new CommentStringTokenizer(newKineticsStr);
// skip the first token;
kineticsTokens.nextToken();
// second token is the kinetic type; use this to create a dummy kinetics
String kineticType = kineticsTokens.nextToken();
Kinetics newkinetics = KineticsDescription.fromVCMLKineticsName(kineticType).createKinetics(newReactionStep);
// use the remaining tokens to construct the new kinetics
newkinetics.fromTokens(newKineticsStr);
// bind newkinetics to newReactionStep and add it to newReactionStep
newkinetics.bind(newReactionStep);
newReactionStep.setKinetics(newkinetics);
counter += 1;
if (counter == copyFromRxSteps.length) {
break;
}
if (!copiedStructName.equals(fromRxnStruct.getName())) {
if (currentStruct instanceof Feature) {
currentStruct = structTopology.getMembrane((Feature) currentStruct);
} else if (currentStruct instanceof Membrane) {
currentStruct = structTopology.getInsideFeature((Membrane) currentStruct);
}
}
copiedStructName = fromRxnStruct.getName();
} while (true);
return new PasteHelper(issueVector, rxPartMapStructure, reactionsAndSpeciesContexts);
}
Also used :
Issue(org.vcell.util.Issue)
IdentityHashMap(java.util.IdentityHashMap)
HashMap(java.util.HashMap)
LinkedHashMap(java.util.LinkedHashMap)
IdentityHashMap(java.util.IdentityHashMap)
Product(cbit.vcell.model.Product)
FluxReaction(cbit.vcell.model.FluxReaction)
SpeciesContext(cbit.vcell.model.SpeciesContext)
Reactant(cbit.vcell.model.Reactant)
Feature(cbit.vcell.model.Feature)
SymbolTableEntry(cbit.vcell.parser.SymbolTableEntry)
KineticsParameter(cbit.vcell.model.Kinetics.KineticsParameter)
Membrane(cbit.vcell.model.Membrane)
Structure(cbit.vcell.model.Structure)
Species(cbit.vcell.model.Species)
Vector(java.util.Vector)
SimpleReaction(cbit.vcell.model.SimpleReaction)
KineticsProxyParameter(cbit.vcell.model.Kinetics.KineticsProxyParameter)
StructureTopology(cbit.vcell.model.Model.StructureTopology)
Hashtable(java.util.Hashtable)
BioModelEntityObject(cbit.vcell.model.BioModelEntityObject)
StructureSize(cbit.vcell.model.Structure.StructureSize)
PropertyVetoException(java.beans.PropertyVetoException)
ExpressionBindingException(cbit.vcell.parser.ExpressionBindingException)
ModelException(cbit.vcell.model.ModelException)
UserCancelException(org.vcell.util.UserCancelException)
ModelParameter(cbit.vcell.model.Model.ModelParameter)
Expression(cbit.vcell.parser.Expression)
MembraneVoltage(cbit.vcell.model.Membrane.MembraneVoltage)
ReactionStep(cbit.vcell.model.ReactionStep)
Model(cbit.vcell.model.Model)
CommentStringTokenizer(org.vcell.util.CommentStringTokenizer)
Kinetics(cbit.vcell.model.Kinetics)
ReactionParticipant(cbit.vcell.model.ReactionParticipant)
Catalyst(cbit.vcell.model.Catalyst)
Aggregations
KineticsParameter (cbit.vcell.model.Kinetics.KineticsParameter)46
Expression (cbit.vcell.parser.Expression)31
SpeciesContext (cbit.vcell.model.SpeciesContext)23
ModelParameter (cbit.vcell.model.Model.ModelParameter)19
ReactionStep (cbit.vcell.model.ReactionStep)18
Kinetics (cbit.vcell.model.Kinetics)15
ExpressionException (cbit.vcell.parser.ExpressionException)14
Model (cbit.vcell.model.Model)12
PropertyVetoException (java.beans.PropertyVetoException)12
VCUnitDefinition (cbit.vcell.units.VCUnitDefinition)11
MassActionKinetics (cbit.vcell.model.MassActionKinetics)10
ReactionParticipant (cbit.vcell.model.ReactionParticipant)9
SimpleReaction (cbit.vcell.model.SimpleReaction)9
Structure (cbit.vcell.model.Structure)9
LocalParameter (cbit.vcell.mapping.ParameterContext.LocalParameter)8
SpeciesContextSpecParameter (cbit.vcell.mapping.SpeciesContextSpec.SpeciesContextSpecParameter)6
ModelUnitSystem (cbit.vcell.model.ModelUnitSystem)6
ReactionRule (cbit.vcell.model.ReactionRule)6
Species (cbit.vcell.model.Species)6
Vector (java.util.Vector)6
