use of cbit.vcell.model.Model.ModelParameter in project vcell by virtualcell.
the class StochMathMapping_4_8 method refreshMathDescription.
/**
* set up a math description based on current simulationContext.
*/
private void refreshMathDescription() throws MappingException, MatrixException, MathException, ExpressionException, ModelException {
// use local variable instead of using getter all the time.
SimulationContext simContext = getSimulationContext();
// local structure mapping list
StructureMapping[] structureMappings = simContext.getGeometryContext().getStructureMappings();
// We have to check if all the reactions are able to tranform to stochastic jump processes before generating the math.
String stochChkMsg = simContext.getModel().isValidForStochApp();
if (!(stochChkMsg.equals(""))) {
throw new ModelException("Problem updating math description: " + simContext.getName() + "\n" + stochChkMsg);
}
// All sizes must be set for new ODE models and ratios must be set for old ones.
simContext.checkValidity();
//
// verify that all structures are mapped to subvolumes and all subvolumes are mapped to a structure
//
Structure[] structures = simContext.getGeometryContext().getModel().getStructures();
for (int i = 0; i < structures.length; i++) {
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(structures[i]);
if (sm == null || (sm instanceof FeatureMapping && getSubVolume(((FeatureMapping) sm)) == null)) {
throw new MappingException("model structure '" + structures[i].getName() + "' not mapped to a geometry subVolume");
}
if (sm != null && (sm instanceof MembraneMapping) && ((MembraneMapping) sm).getVolumeFractionParameter() != null) {
Expression volFractExp = ((MembraneMapping) sm).getVolumeFractionParameter().getExpression();
try {
if (volFractExp != null) {
double volFract = volFractExp.evaluateConstant();
if (volFract >= 1.0) {
throw new MappingException("model structure '" + (getSimulationContext().getModel().getStructureTopology().getInsideFeature(((MembraneMapping) sm).getMembrane()).getName() + "' has volume fraction >= 1.0"));
}
}
} catch (ExpressionException e) {
e.printStackTrace(System.out);
}
}
}
SubVolume[] subVolumes = simContext.getGeometryContext().getGeometry().getGeometrySpec().getSubVolumes();
for (int i = 0; i < subVolumes.length; i++) {
if (getStructures(subVolumes[i]) == null || getStructures(subVolumes[i]).length == 0) {
throw new MappingException("geometry subVolume '" + subVolumes[i].getName() + "' not mapped from a model structure");
}
}
//
// gather only those reactionSteps that are not "excluded"
//
ReactionSpec[] reactionSpecs = simContext.getReactionContext().getReactionSpecs();
Vector<ReactionStep> rsList = new Vector<ReactionStep>();
for (int i = 0; i < reactionSpecs.length; i++) {
if (reactionSpecs[i].isExcluded() == false) {
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);
}
}
//
// create new MathDescription (based on simContext's previous MathDescription if possible)
//
MathDescription oldMathDesc = simContext.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(simContext.getName() + "_generated");
}
//
// temporarily place all variables in a hashtable (before binding) and discarding duplicates
//
VariableHash varHash = new VariableHash();
//
// conversion factors
//
Model model = simContext.getModel();
ModelUnitSystem modelUnitSystem = model.getUnitSystem();
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.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(simContext.getTemperatureKelvin()), model.getTEMPERATURE().getUnitDefinition(), null)));
Enumeration<SpeciesContextMapping> enum1 = getSpeciesContextMappings();
while (enum1.hasMoreElements()) {
SpeciesContextMapping scm = enum1.nextElement();
if (scm.getVariable() instanceof StochVolVariable) {
varHash.addVariable(scm.getVariable());
}
}
//
// add rate term for all reactions
// add current source terms for each reaction step in a membrane
//
/*for (int i = 0; i < reactionSteps.length; i++){
boolean bAllReactionParticipantsFixed = true;
ReactionParticipant rp_Array[] = reactionSteps[i].getReactionParticipants();
for (int j = 0; j < rp_Array.length; j++) {
SpeciesContextSpec scs = getSimulationContext().getReactionContext().getSpeciesContextSpec(rp_Array[j].getSpeciesContext());
if (!(rp_Array[j] instanceof Catalyst) && !scs.isConstant()){
bAllReactionParticipantsFixed = false; // found at least one reactionParticipant that is not fixed and needs this rate
}
}
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(reactionSteps[i].getStructure());
}---don't think it's useful, isn't it?*/
// deals with model parameters
ModelParameter[] modelParameters = simContext.getModel().getModelParameters();
for (int j = 0; j < modelParameters.length; j++) {
Expression expr = getSubstitutedExpr(modelParameters[j].getExpression(), true, false);
expr = getIdentifierSubstitutions(expr, modelParameters[j].getUnitDefinition(), null);
varHash.addVariable(newFunctionOrConstant(getMathSymbol(modelParameters[j], null), expr));
}
// added July 2009, ElectricalStimulusParameter electric mapping tab
ElectricalStimulus[] elecStimulus = simContext.getElectricalStimuli();
if (elecStimulus.length > 0) {
throw new MappingException("Modles with electrophysiology are not supported for stochastic applications.");
}
for (int j = 0; j < structureMappings.length; j++) {
if (structureMappings[j] instanceof MembraneMapping) {
MembraneMapping memMapping = (MembraneMapping) structureMappings[j];
Parameter initialVoltageParm = memMapping.getInitialVoltageParameter();
try {
Expression exp = initialVoltageParm.getExpression();
exp.evaluateConstant();
varHash.addVariable(newFunctionOrConstant(getMathSymbol(memMapping.getMembrane().getMembraneVoltage(), memMapping), getIdentifierSubstitutions(memMapping.getInitialVoltageParameter().getExpression(), memMapping.getInitialVoltageParameter().getUnitDefinition(), memMapping)));
} catch (ExpressionException e) {
e.printStackTrace(System.out);
throw new MappingException("Membrane initial voltage: " + initialVoltageParm.getName() + " cannot be evaluated as constant.");
}
}
}
//
for (int j = 0; j < reactionSteps.length; j++) {
ReactionStep rs = reactionSteps[j];
if (simContext.getReactionContext().getReactionSpec(rs).isExcluded()) {
continue;
}
if (rs.getKinetics() instanceof LumpedKinetics) {
throw new RuntimeException("Lumped Kinetics not yet supported for Stochastic Math Generation");
}
Kinetics.KineticsParameter[] parameters = rs.getKinetics().getKineticsParameters();
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(rs.getStructure());
if (parameters != null) {
for (int i = 0; i < parameters.length; i++) {
if ((parameters[i].getRole() == Kinetics.ROLE_CurrentDensity) && (parameters[i].getExpression() == null || parameters[i].getExpression().isZero())) {
continue;
}
// don't add rate, we'll do it later when creating the jump processes
if (parameters[i].getRole() != Kinetics.ROLE_ReactionRate) {
Expression expr = getSubstitutedExpr(parameters[i].getExpression(), true, false);
varHash.addVariable(newFunctionOrConstant(getMathSymbol(parameters[i], sm), getIdentifierSubstitutions(expr, parameters[i].getUnitDefinition(), sm)));
}
}
}
}
// the parameter "Size" is already put into mathsymbolmapping in refreshSpeciesContextMapping()
for (int i = 0; i < structureMappings.length; i++) {
StructureMapping sm = structureMappings[i];
StructureMapping.StructureMappingParameter parm = sm.getParameterFromRole(StructureMapping.ROLE_Size);
if (parm.getExpression() != null) {
try {
double value = parm.getExpression().evaluateConstant();
varHash.addVariable(new Constant(getMathSymbol(parm, sm), new Expression(value)));
} catch (ExpressionException e) {
// varHash.addVariable(new Function(getMathSymbol0(parm,sm),getIdentifierSubstitutions(parm.getExpression(),parm.getUnitDefinition(),sm)));
e.printStackTrace(System.out);
throw new MappingException("Size of structure:" + sm.getNameScope().getName() + " cannot be evaluated as constant.");
}
}
}
//
// species initial values (either function or constant)
//
SpeciesContextSpec[] speciesContextSpecs = simContext.getReactionContext().getSpeciesContextSpecs();
for (int i = 0; i < speciesContextSpecs.length; i++) {
// can be concentration or amount
SpeciesContextSpec.SpeciesContextSpecParameter initParam = null;
Expression iniExp = null;
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
if (speciesContextSpecs[i].getInitialConcentrationParameter() != null && speciesContextSpecs[i].getInitialConcentrationParameter().getExpression() != null) {
// use concentration, need to set up amount functions
initParam = speciesContextSpecs[i].getInitialConcentrationParameter();
iniExp = initParam.getExpression();
iniExp = getSubstitutedExpr(iniExp, true, !speciesContextSpecs[i].isConstant());
// now create the appropriate function or Constant for the speciesContextSpec.
varHash.addVariable(newFunctionOrConstant(getMathSymbol(initParam, sm), getIdentifierSubstitutions(iniExp, initParam.getUnitDefinition(), sm)));
// add function for initial amount
SpeciesContextSpec.SpeciesContextSpecParameter initAmountParam = speciesContextSpecs[i].getInitialCountParameter();
Expression iniAmountExp = getExpressionConcToAmt(new Expression(initParam, getNameScope()), speciesContextSpecs[i].getSpeciesContext());
// iniAmountExp.bindExpression(this);
varHash.addVariable(new Function(getMathSymbol(initAmountParam, sm), getIdentifierSubstitutions(iniAmountExp, initAmountParam.getUnitDefinition(), sm), nullDomain));
} else if (speciesContextSpecs[i].getInitialCountParameter() != null && speciesContextSpecs[i].getInitialCountParameter().getExpression() != null) {
// use amount
initParam = speciesContextSpecs[i].getInitialCountParameter();
iniExp = initParam.getExpression();
iniExp = getSubstitutedExpr(iniExp, false, !speciesContextSpecs[i].isConstant());
// now create the appropriate function or Constant for the speciesContextSpec.
varHash.addVariable(newFunctionOrConstant(getMathSymbol(initParam, sm), getIdentifierSubstitutions(iniExp, initParam.getUnitDefinition(), sm)));
}
// add spConcentration (concentration of species) to varHash as function or constant
SpeciesConcentrationParameter spConcParam = getSpeciesConcentrationParameter(speciesContextSpecs[i].getSpeciesContext());
varHash.addVariable(newFunctionOrConstant(getMathSymbol(spConcParam, sm), getIdentifierSubstitutions(spConcParam.getExpression(), spConcParam.getUnitDefinition(), sm)));
}
//
// 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());
}
}
//
if (simContext.getGeometryContext().getGeometry() != null) {
try {
mathDesc.setGeometry(simContext.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");
}
//
// functions: species which is not a variable, but has dependency expression
//
enum1 = getSpeciesContextMappings();
while (enum1.hasMoreElements()) {
SpeciesContextMapping scm = (SpeciesContextMapping) enum1.nextElement();
if (scm.getVariable() == null && scm.getDependencyExpression() != null) {
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(scm.getSpeciesContext().getStructure());
Expression exp = scm.getDependencyExpression();
exp.bindExpression(this);
SpeciesCountParameter spCountParam = getSpeciesCountParameter(scm.getSpeciesContext());
varHash.addVariable(new Function(getMathSymbol(spCountParam, sm), getIdentifierSubstitutions(exp, spCountParam.getUnitDefinition(), sm), nullDomain));
}
}
//
// create subDomains
//
SubDomain subDomain = null;
subVolumes = simContext.getGeometryContext().getGeometry().getGeometrySpec().getSubVolumes();
for (int j = 0; j < subVolumes.length; j++) {
SubVolume subVolume = (SubVolume) subVolumes[j];
//
// get priority of subDomain
//
int priority;
Feature spatialFeature = getResolvedFeature(subVolume);
if (spatialFeature == null) {
if (simContext.getGeometryContext().getGeometry().getDimension() > 0) {
throw new MappingException("no compartment (in Physiology) is mapped to subdomain '" + subVolume.getName() + "' (in Geometry)");
} else {
priority = CompartmentSubDomain.NON_SPATIAL_PRIORITY;
}
} else {
// now does not have to match spatial feature, *BUT* needs to be unique
priority = j;
}
subDomain = new CompartmentSubDomain(subVolume.getName(), priority);
mathDesc.addSubDomain(subDomain);
}
// ReactionSpec[] reactionSpecs = simContext.getReactionContext().getReactionSpecs();---need to take a look here!
for (int i = 0; i < reactionSpecs.length; i++) {
if (reactionSpecs[i].isExcluded()) {
continue;
}
// get the reaction
ReactionStep reactionStep = reactionSpecs[i].getReactionStep();
Kinetics kinetics = reactionStep.getKinetics();
// the structure where reaction happens
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(reactionStep.getStructure());
// create symbol table for jump process based on reactionStep and structure mapping
// final ReactionStep finalRS = reactionStep;
// final StructureMapping finalSM = sm;
// SymbolTable symTable = new SymbolTable(){
// public SymbolTableEntry getEntry(String identifierString) throws ExpressionBindingException {
// SymbolTableEntry ste = finalRS.getEntry(identifierString);
// if(ste == null)
// {
// ste = finalSM.getEntry(identifierString);
// }
// return ste;
// }
// };
// Different ways to deal with simple reactions and flux reactions
// probability parameter from modelUnitSystem
VCUnitDefinition probabilityParamUnit = modelUnitSystem.getStochasticSubstanceUnit().divideBy(modelUnitSystem.getTimeUnit());
if (// simple reactions
reactionStep instanceof SimpleReaction) {
// 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;
if (kinetics.getKineticsDescription().equals(KineticsDescription.MassAction)) {
forwardRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KForward).getExpression();
reverseRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KReverse).getExpression();
} else if (kinetics.getKineticsDescription().equals(KineticsDescription.General)) {
Expression rateExp = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_ReactionRate).getExpression();
MassActionSolver.MassActionFunction maFunc = MassActionSolver.solveMassAction(null, null, 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();
}
}
}
/*else if (kinetics.getKineticsDescription().getName().compareTo(KineticsDescription.HMM_irreversible.getName())==0)
{
forwardRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_Km).getExpression();
}
else if (kinetics.getKineticsDescription().getName().compareTo(KineticsDescription.HMM_reversible.getName())==0)
{
forwardRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KmFwd).getExpression();
reverseRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_KmRev).getExpression();
}*/
boolean isForwardRatePresent = false;
boolean isReverseRatePresent = false;
if (forwardRate != null) {
isForwardRatePresent = true;
}
if (reverseRate != null) {
isReverseRatePresent = true;
}
// we process it as forward reaction
if ((isForwardRatePresent)) /*|| ((forwardRate == null) && (reverseRate == null))*/
{
// get jump process name
String jpName = TokenMangler.mangleToSName(reactionStep.getName());
// get probability
Expression exp = null;
// reactions are mass actions
exp = getProbabilityRate(reactionStep, true);
// bind symbol table before substitute identifiers in the reaction step
exp.bindExpression(this);
MathMapping_4_8.ProbabilityParameter probParm = null;
try {
probParm = addProbabilityParameter("P_" + jpName, exp, MathMapping_4_8.PARAMETER_ROLE_P, probabilityParamUnit, reactionSpecs[i]);
} catch (PropertyVetoException pve) {
pve.printStackTrace();
throw new MappingException(pve.getMessage());
}
// add probability to function or constant
varHash.addVariable(newFunctionOrConstant(getMathSymbol(probParm, sm), getIdentifierSubstitutions(exp, probabilityParamUnit, sm)));
JumpProcess jp = new JumpProcess(jpName, new Expression(getMathSymbol(probParm, sm)));
// actions
ReactionParticipant[] reacPart = reactionStep.getReactionParticipants();
for (int j = 0; j < reacPart.length; j++) {
Action action = null;
SpeciesCountParameter spCountParam = getSpeciesCountParameter(reacPart[j].getSpeciesContext());
if (reacPart[j] instanceof Reactant) {
// check if the reactant is a constant. If the species is a constant, there will be no action taken on this species
if (// not a constant
!simContext.getReactionContext().getSpeciesContextSpec(reacPart[j].getSpeciesContext()).isConstant()) {
int stoi = ((Reactant) reacPart[j]).getStoichiometry();
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression("-" + String.valueOf(stoi)));
jp.addAction(action);
}
} else if (reacPart[j] instanceof Product) {
// check if the product is a constant. If the product is a constant, there will be no action taken on this species
if (// not a constant
!simContext.getReactionContext().getSpeciesContextSpec(reacPart[j].getSpeciesContext()).isConstant()) {
int stoi = ((Product) reacPart[j]).getStoichiometry();
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(stoi));
jp.addAction(action);
}
}
}
// add jump process to compartment subDomain
subDomain.addJumpProcess(jp);
}
if (// one more jump process for a reversible reaction
isReverseRatePresent) {
// get jump process name
String jpName = TokenMangler.mangleToSName(reactionStep.getName()) + "_reverse";
Expression exp = null;
// reactions are mass actions
exp = getProbabilityRate(reactionStep, false);
// bind symbol table before substitute identifiers in the reaction step
exp.bindExpression(this);
MathMapping_4_8.ProbabilityParameter probRevParm = null;
try {
probRevParm = addProbabilityParameter("P_" + jpName, exp, MathMapping_4_8.PARAMETER_ROLE_P_reverse, probabilityParamUnit, reactionSpecs[i]);
} catch (PropertyVetoException pve) {
pve.printStackTrace();
throw new MappingException(pve.getMessage());
}
// add probability to function or constant
varHash.addVariable(newFunctionOrConstant(getMathSymbol(probRevParm, sm), getIdentifierSubstitutions(exp, probabilityParamUnit, sm)));
JumpProcess jp = new JumpProcess(jpName, new Expression(getMathSymbol(probRevParm, sm)));
// actions
ReactionParticipant[] reacPart = reactionStep.getReactionParticipants();
for (int j = 0; j < reacPart.length; j++) {
Action action = null;
SpeciesCountParameter spCountParam = getSpeciesCountParameter(reacPart[j].getSpeciesContext());
if (reacPart[j] instanceof Reactant) {
// check if the reactant is a constant. If the species is a constant, there will be no action taken on this species
if (// not a constant
!simContext.getReactionContext().getSpeciesContextSpec(reacPart[j].getSpeciesContext()).isConstant()) {
int stoi = ((Reactant) reacPart[j]).getStoichiometry();
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(stoi));
jp.addAction(action);
}
} else if (reacPart[j] instanceof Product) {
// check if the product is a constant. If the product is a constant, there will be no action taken on this species
if (// not a constant
!simContext.getReactionContext().getSpeciesContextSpec(reacPart[j].getSpeciesContext()).isConstant()) {
int stoi = ((Product) reacPart[j]).getStoichiometry();
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression("-" + String.valueOf(stoi)));
jp.addAction(action);
}
}
}
// add jump process to compartment subDomain
subDomain.addJumpProcess(jp);
}
// end of if(isForwardRateNonZero), if(isReverseRateNonRate)
} else if (// flux reactions
reactionStep instanceof FluxReaction) {
// we could set jump processes for general flux rate in forms of p1*Sout + p2*Sin
if (kinetics.getKineticsDescription().equals(KineticsDescription.General)) {
Expression fluxRate = kinetics.getKineticsParameterFromRole(Kinetics.ROLE_ReactionRate).getExpression();
// we have to pass the math description para to flux solver, coz somehow math description in simulation context is not updated.
MassActionSolver.MassActionFunction fluxFunc = MassActionSolver.solveMassAction(null, null, fluxRate, (FluxReaction) reactionStep);
// create jump process for forward flux if it exists.
if (fluxFunc.getForwardRate() != null && !fluxFunc.getForwardRate().isZero()) {
// jump process name
// +"_reverse";
String jpName = TokenMangler.mangleToSName(reactionStep.getName());
// we do it here instead of fluxsolver, coz we need to use getMathSymbol0(), structuremapping...etc.
Expression rate = fluxFunc.getForwardRate();
// get species expression (depend on structure, if mem: Species/mem_Size, if vol: species*KMOLE/vol_size)
SpeciesContext scOut = fluxFunc.getReactants().get(0).getSpeciesContext();
Expression speciesFactor = null;
if (scOut.getStructure() instanceof Feature) {
Expression exp1 = new Expression(1.0 / 602.0);
Expression exp2 = new Expression(scOut.getStructure().getStructureSize(), getNameScope());
speciesFactor = Expression.div(Expression.invert(exp1), exp2);
} else {
throw new MappingException("Species involved in a flux have to be volume species.");
}
Expression speciesExp = Expression.mult(speciesFactor, new Expression(scOut, getNameScope()));
// get probability expression by adding factor to rate (rate: rate*size_mem/KMOLE)
Expression expr1 = Expression.mult(rate, speciesExp);
Expression numeratorExpr = Expression.mult(expr1, new Expression(sm.getStructure().getStructureSize(), getNameScope()));
Expression exp = new Expression(1.0 / 602.0);
Expression probExp = Expression.mult(numeratorExpr, exp);
// bind symbol table before substitute identifiers in the reaction step
probExp.bindExpression(reactionStep);
MathMapping_4_8.ProbabilityParameter probParm = null;
try {
probParm = addProbabilityParameter("P_" + jpName, probExp, MathMapping_4_8.PARAMETER_ROLE_P, probabilityParamUnit, reactionSpecs[i]);
} catch (PropertyVetoException pve) {
pve.printStackTrace();
throw new MappingException(pve.getMessage());
}
// add probability to function or constant
varHash.addVariable(newFunctionOrConstant(getMathSymbol(probParm, sm), getIdentifierSubstitutions(probExp, probabilityParamUnit, sm)));
JumpProcess jp = new JumpProcess(jpName, new Expression(getMathSymbol(probParm, sm)));
// actions
Action action = null;
SpeciesContext sc = fluxFunc.getReactants().get(0).getSpeciesContext();
if (!simContext.getReactionContext().getSpeciesContextSpec(sc).isConstant()) {
SpeciesCountParameter spCountParam = getSpeciesCountParameter(sc);
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(-1));
jp.addAction(action);
}
sc = fluxFunc.getProducts().get(0).getSpeciesContext();
if (!simContext.getReactionContext().getSpeciesContextSpec(sc).isConstant()) {
SpeciesCountParameter spCountParam = getSpeciesCountParameter(sc);
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(1));
jp.addAction(action);
}
subDomain.addJumpProcess(jp);
}
if (fluxFunc.getReverseRate() != null && !fluxFunc.getReverseRate().isZero()) {
// jump process name
String jpName = TokenMangler.mangleToSName(reactionStep.getName()) + "_reverse";
Expression rate = fluxFunc.getReverseRate();
// get species expression (depend on structure, if mem: Species/mem_Size, if vol: species*KMOLE/vol_size)
SpeciesContext scIn = fluxFunc.getProducts().get(0).getSpeciesContext();
Expression speciesFactor = null;
if (scIn.getStructure() instanceof Feature) {
Expression exp1 = new Expression(1.0 / 602.0);
Expression exp2 = new Expression(scIn.getStructure().getStructureSize(), getNameScope());
speciesFactor = Expression.div(Expression.invert(exp1), exp2);
} else {
throw new MappingException("Species involved in a flux have to be volume species.");
}
Expression speciesExp = Expression.mult(speciesFactor, new Expression(scIn, getNameScope()));
// get probability expression by adding factor to rate (rate: rate*size_mem/KMOLE)
Expression expr1 = Expression.mult(rate, speciesExp);
Expression numeratorExpr = Expression.mult(expr1, new Expression(sm.getStructure().getStructureSize(), getNameScope()));
Expression exp = new Expression(1.0 / 602.0);
Expression probRevExp = Expression.mult(numeratorExpr, exp);
// bind symbol table before substitute identifiers in the reaction step
probRevExp.bindExpression(reactionStep);
MathMapping_4_8.ProbabilityParameter probRevParm = null;
try {
probRevParm = addProbabilityParameter("P_" + jpName, probRevExp, MathMapping_4_8.PARAMETER_ROLE_P_reverse, probabilityParamUnit, reactionSpecs[i]);
} catch (PropertyVetoException pve) {
pve.printStackTrace();
throw new MappingException(pve.getMessage());
}
// add probability to function or constant
varHash.addVariable(newFunctionOrConstant(getMathSymbol(probRevParm, sm), getIdentifierSubstitutions(probRevExp, probabilityParamUnit, sm)));
JumpProcess jp = new JumpProcess(jpName, new Expression(getMathSymbol(probRevParm, sm)));
// actions
Action action = null;
SpeciesContext sc = fluxFunc.getReactants().get(0).getSpeciesContext();
if (!simContext.getReactionContext().getSpeciesContextSpec(sc).isConstant()) {
SpeciesCountParameter spCountParam = getSpeciesCountParameter(sc);
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(1));
jp.addAction(action);
}
sc = fluxFunc.getProducts().get(0).getSpeciesContext();
if (!simContext.getReactionContext().getSpeciesContextSpec(sc).isConstant()) {
SpeciesCountParameter spCountParam = getSpeciesCountParameter(sc);
action = new Action(varHash.getVariable(getMathSymbol(spCountParam, sm)), "inc", new Expression(-1));
jp.addAction(action);
}
subDomain.addJumpProcess(jp);
}
}
}
// end of if (simplereaction)...else if(fluxreaction)
}
// end of reaction step loop
//
// set Variables to MathDescription all at once with the order resolved by "VariableHash"
//
mathDesc.setAllVariables(varHash.getAlphabeticallyOrderedVariables());
// set up variable initial conditions in subDomain
SpeciesContextSpec[] scSpecs = simContext.getReactionContext().getSpeciesContextSpecs();
for (int i = 0; i < speciesContextSpecs.length; i++) {
// get stochastic variable by name
SpeciesCountParameter spCountParam = getSpeciesCountParameter(speciesContextSpecs[i].getSpeciesContext());
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(speciesContextSpecs[i].getSpeciesContext().getStructure());
String varName = getMathSymbol(spCountParam, sm);
if (scSpecs[i].isConstant()) {
continue;
}
StochVolVariable var = (StochVolVariable) mathDesc.getVariable(varName);
// stochastic use initial number of particles
SpeciesContextSpec.SpeciesContextSpecParameter initParm = scSpecs[i].getInitialCountParameter();
// stochastic variables initial expression.
if (initParm != null) {
VarIniCondition varIni = new VarIniCount(var, new Expression(getMathSymbol(initParm, sm)));
subDomain.addVarIniCondition(varIni);
}
}
if (!mathDesc.isValid()) {
throw new MappingException("generated an invalid mathDescription: " + mathDesc.getWarning());
}
}
use of cbit.vcell.model.Model.ModelParameter in project vcell by virtualcell.
the class AbstractMathMapping method getMathSymbol0.
/**
* Substitutes appropriate variables for speciesContext bindings
*
* @return cbit.vcell.parser.Expression
* @param origExp cbit.vcell.parser.Expression
* @param structureMapping cbit.vcell.mapping.StructureMapping
*/
protected final String getMathSymbol0(SymbolTableEntry ste, GeometryClass geometryClass) throws MappingException {
String steName = ste.getName();
if (ste instanceof Kinetics.KineticsParameter) {
Integer count = localNameCountHash.get(steName);
if (count == null) {
throw new MappingException("KineticsParameter " + steName + " not found in local name count");
}
if (count > 1 || steName.equals("J")) {
return steName + "_" + ste.getNameScope().getName();
// return getNameScope().getSymbolName(ste);
} else {
return steName;
}
}
if (ste instanceof LocalParameter && ((LocalParameter) ste).getNameScope() instanceof ReactionRule.ReactionRuleNameScope) {
Integer count = localNameCountHash.get(steName);
if (count == null) {
throw new MappingException("Reaction Rule Parameter " + steName + " not found in local name count");
}
if (count > 1 || steName.equals("J")) {
return steName + "_" + ste.getNameScope().getName();
// return getNameScope().getSymbolName(ste);
} else {
return steName;
}
}
if (ste instanceof ProbabilityParameter) {
// be careful here, to see if we need mangle the reaction name
ProbabilityParameter probParm = (ProbabilityParameter) ste;
return probParm.getName() + PARAMETER_PROBABLIITY_RATE_SUFFIX;
}
if (ste instanceof SpeciesConcentrationParameter) {
SpeciesConcentrationParameter concParm = (SpeciesConcentrationParameter) ste;
return concParm.getSpeciesContext().getName() + MATH_FUNC_SUFFIX_SPECIES_CONCENTRATION;
}
if (ste instanceof SpeciesCountParameter) {
SpeciesCountParameter countParm = (SpeciesCountParameter) ste;
return countParm.getSpeciesContext().getName() + MATH_VAR_SUFFIX_SPECIES_COUNT;
}
if (ste instanceof ObservableConcentrationParameter) {
ObservableConcentrationParameter concParm = (ObservableConcentrationParameter) ste;
return concParm.getObservable().getName() + MATH_FUNC_SUFFIX_SPECIES_CONCENTRATION;
}
if (ste instanceof ObservableCountParameter) {
ObservableCountParameter countParm = (ObservableCountParameter) ste;
return countParm.getObservable().getName() + MATH_VAR_SUFFIX_SPECIES_COUNT;
}
if (ste instanceof RbmObservable) {
RbmObservable observable = (RbmObservable) ste;
return observable.getName() + MATH_FUNC_SUFFIX_SPECIES_CONCENTRATION;
}
if (ste instanceof EventAssignmentOrRateRuleInitParameter) {
EventAssignmentOrRateRuleInitParameter eventInitParm = (EventAssignmentOrRateRuleInitParameter) ste;
// + MATH_FUNC_SUFFIX_EVENTASSIGN_OR_RATE_INIT;
return eventInitParm.getName();
}
if (ste instanceof RateRuleRateParameter) {
RateRuleRateParameter rateRuleRateParm = (RateRuleRateParameter) ste;
// + MATH_FUNC_SUFFIX_RATERULE_RATE;
return rateRuleRateParm.getName();
}
if (ste instanceof Model.ReservedSymbol) {
return steName;
}
if (ste instanceof Membrane.MembraneVoltage) {
return steName;
}
if (ste instanceof Structure.StructureSize) {
Structure structure = ((Structure.StructureSize) ste).getStructure();
StructureMapping.StructureMappingParameter sizeParameter = simContext.getGeometryContext().getStructureMapping(structure).getSizeParameter();
return getMathSymbol(sizeParameter, geometryClass);
}
if (ste instanceof ProxyParameter) {
ProxyParameter pp = (ProxyParameter) ste;
return getMathSymbol0(pp.getTarget(), geometryClass);
}
//
if (ste instanceof ModelParameter) {
ModelParameter mp = (ModelParameter) ste;
return mp.getName();
}
if (ste instanceof SpeciesContextSpec.SpeciesContextSpecParameter) {
SpeciesContextSpec.SpeciesContextSpecParameter scsParm = (SpeciesContextSpec.SpeciesContextSpecParameter) ste;
SpeciesContext speciesContext = ((SpeciesContextSpec) (scsParm.getNameScope().getScopedSymbolTable())).getSpeciesContext();
SpeciesContextMapping scm = getSpeciesContextMapping(speciesContext);
String speciesContextVarName = null;
if (scm.getVariable() != null) {
speciesContextVarName = scm.getVariable().getName();
} else {
speciesContextVarName = speciesContext.getName();
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_InitialConcentration) {
return speciesContextVarName + MATH_FUNC_SUFFIX_SPECIES_INIT_CONC_UNIT_PREFIX + TokenMangler.fixTokenStrict(scsParm.getUnitDefinition().getSymbol());
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_InitialCount) {
return speciesContextVarName + MATH_FUNC_SUFFIX_SPECIES_INIT_COUNT;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_DiffusionRate) {
return speciesContextVarName + PARAMETER_DIFFUSION_RATE_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueXm) {
return speciesContextVarName + PARAMETER_BOUNDARY_XM_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueXp) {
return speciesContextVarName + PARAMETER_BOUNDARY_XP_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueYm) {
return speciesContextVarName + PARAMETER_BOUNDARY_YM_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueYp) {
return speciesContextVarName + PARAMETER_BOUNDARY_YP_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueZm) {
return speciesContextVarName + PARAMETER_BOUNDARY_ZM_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_BoundaryValueZp) {
return speciesContextVarName + PARAMETER_BOUNDARY_ZP_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_VelocityX) {
return speciesContextVarName + PARAMETER_VELOCITY_X_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_VelocityY) {
return speciesContextVarName + PARAMETER_VELOCITY_Y_SUFFIX;
}
if (scsParm.getRole() == SpeciesContextSpec.ROLE_VelocityZ) {
return speciesContextVarName + PARAMETER_VELOCITY_Z_SUFFIX;
}
}
if (ste instanceof ElectricalDevice.ElectricalDeviceParameter) {
ElectricalDevice.ElectricalDeviceParameter edParm = (ElectricalDevice.ElectricalDeviceParameter) ste;
ElectricalDevice electricalDevice = (ElectricalDevice) edParm.getNameScope().getScopedSymbolTable();
if (electricalDevice instanceof MembraneElectricalDevice) {
String nameWithScope = ((MembraneElectricalDevice) electricalDevice).getMembraneMapping().getMembrane().getNameScope().getName();
if (edParm.getRole() == ElectricalDevice.ROLE_TotalCurrent) {
return PARAMETER_TOTAL_CURRENT_PREFIX + nameWithScope;
}
if (edParm.getRole() == ElectricalDevice.ROLE_TransmembraneCurrent) {
return PARAMETER_TRANSMEMBRANE_CURRENT_PREFIX + nameWithScope;
}
// }else if (electricalDevice instanceof CurrentClampElectricalDevice) {
// if (edParm.getRole()==ElectricalDevice.ROLE_TotalCurrentDensity){
// return "I_"+((CurrentClampElectricalDevice)electricalDevice).getCurrentClampStimulus().getNameScope().getName();
// }
// if (edParm.getRole()==ElectricalDevice.ROLE_TransmembraneCurrentDensity){
// return "F_"+((CurrentClampElectricalDevice)electricalDevice).getCurrentClampStimulus().getNameScope().getName();
// }
// }else if (electricalDevice instanceof VoltageClampElectricalDevice) {
// if (edParm.getRole()==ElectricalDevice.ROLE_TotalCurrentDensity){
// return "I_"+((VoltageClampElectricalDevice)electricalDevice).getVoltageClampStimulus().getNameScope().getName();
// }
// if (edParm.getRole()==ElectricalDevice.ROLE_TransmembraneCurrentDensity){
// return "F_"+((VoltageClampElectricalDevice)electricalDevice).getVoltageClampStimulus().getNameScope().getName();
// }
}
}
if (ste instanceof LocalParameter && ((LocalParameter) ste).getNameScope() instanceof ElectricalStimulus.ElectricalStimulusNameScope) {
LocalParameter esParm = (LocalParameter) ste;
String nameWithScope = esParm.getNameScope().getName();
if (esParm.getRole() == ElectricalStimulus.ElectricalStimulusParameterType.TotalCurrent) {
return PARAMETER_TOTAL_CURRENT_PREFIX + nameWithScope;
} else if (esParm.getRole() == ElectricalStimulus.ElectricalStimulusParameterType.Voltage) {
return PARAMETER_VOLTAGE_PREFIX + nameWithScope;
}
}
if (ste instanceof StructureMapping.StructureMappingParameter) {
StructureMapping.StructureMappingParameter smParm = (StructureMapping.StructureMappingParameter) ste;
Structure structure = ((StructureMapping) (smParm.getNameScope().getScopedSymbolTable())).getStructure();
String nameWithScope = structure.getNameScope().getName();
int role = smParm.getRole();
if (role == StructureMapping.ROLE_InitialVoltage) {
return smParm.getName();
} else if (role == StructureMapping.ROLE_SpecificCapacitance) {
return PARAMETER_SPECIFIC_CAPACITANCE_PREFIX + nameWithScope;
} else if (role == StructureMapping.ROLE_Size) {
if (simContext.getGeometry().getDimension() == 0) {
// if geometry is compartmental, make sure compartment sizes are set if referenced in model.
if (smParm.getExpression() == null || smParm.getExpression().isZero()) {
throw new MappingException("\nIn non-spatial application '" + getSimulationContext().getName() + "', " + "size of structure '" + structure.getName() + "' must be assigned a " + "positive value if referenced in the model.\n\nPlease go to 'Structure Mapping' tab to check the size.");
}
}
return PARAMETER_SIZE_FUNCTION_PREFIX + nameWithScope;
} else if (role == StructureMapping.ROLE_AreaPerUnitArea) {
return "AreaPerUnitArea_" + nameWithScope;
} else if (role == StructureMapping.ROLE_AreaPerUnitVolume) {
return "AreaPerUnitVolume_" + nameWithScope;
} else if (role == StructureMapping.ROLE_VolumePerUnitArea) {
return "VolumePerUnitArea_" + nameWithScope;
} else if (role == StructureMapping.ROLE_VolumePerUnitVolume) {
return "VolumePerUnitVolume_" + nameWithScope;
}
}
//
if (ste instanceof SpeciesContext) {
SpeciesContext sc = (SpeciesContext) ste;
SpeciesContextMapping scm = getSpeciesContextMapping(sc);
if (scm == null) {
throw new RuntimeException("Species '" + sc.getName() + "' is referenced in model but may have been deleted. " + "Find its references in '" + GuiConstants.DOCUMENT_EDITOR_FOLDERNAME_BIOMODEL_PARAMETERS + "'.");
}
//
if (geometryClass instanceof SubVolume) {
//
if (scm.getVariable() != null && !scm.getVariable().getName().equals(steName)) {
return scm.getVariable().getName();
}
//
// for reactions within a surface, may need "_INSIDE" or "_OUTSIDE" for jump condition
//
} else if (geometryClass instanceof SurfaceClass) {
//
// if the speciesContext is also within the surface, replace SpeciesContext name with Variable name
//
StructureMapping sm = simContext.getGeometryContext().getStructureMapping(sc.getStructure());
if (sm.getGeometryClass() == geometryClass) {
if (scm.getVariable() != null && !(scm.getVariable().getName().equals(ste.getName()))) {
return scm.getVariable().getName();
}
//
// if the speciesContext is "inside" or "outside" the membrane
//
} else if (sm.getGeometryClass() instanceof SubVolume && ((SurfaceClass) geometryClass).isAdjacentTo((SubVolume) sm.getGeometryClass())) {
SpeciesContextSpec scs = simContext.getReactionContext().getSpeciesContextSpec(sc);
if (!scs.isConstant()) {
if (!scs.isDiffusing() && !scs.isWellMixed()) {
throw new MappingException("Enable diffusion in Application '" + simContext.getName() + "'. This must be done for any species (e.g '" + sc.getName() + "') in flux reactions.\n\n" + "To save or run simulations, set the diffusion rate to a non-zero " + "value in Initial Conditions or disable those reactions in Specifications->Reactions.");
}
}
if (scm.getVariable() != null) {
return scm.getVariable().getName();
}
} else {
throw new MappingException("species '" + sc.getName() + "' interacts with surface '" + geometryClass.getName() + "', but is not mapped spatially adjacent");
}
}
}
return getNameScope().getSymbolName(ste);
}
use of cbit.vcell.model.Model.ModelParameter in project vcell by virtualcell.
the class AbstractMathMapping method refreshLocalNameCount.
protected void refreshLocalNameCount() {
localNameCountHash.clear();
ReactionStep[] reactionSteps = simContext.getModel().getReactionSteps();
for (int j = 0; j < reactionSteps.length; j++) {
KineticsParameter[] params = reactionSteps[j].getKinetics().getKineticsParameters();
for (KineticsParameter kp : params) {
String name = kp.getName();
if (localNameCountHash.containsKey(name)) {
localNameCountHash.put(name, localNameCountHash.get(name) + 1);
} else {
localNameCountHash.put(name, 1);
}
}
}
List<ReactionRule> reactionRules = simContext.getModel().getRbmModelContainer().getReactionRuleList();
for (ReactionRule reactionRule : reactionRules) {
LocalParameter[] params = reactionRule.getKineticLaw().getLocalParameters();
for (LocalParameter kp : params) {
String name = kp.getName();
if (localNameCountHash.containsKey(name)) {
localNameCountHash.put(name, localNameCountHash.get(name) + 1);
} else {
localNameCountHash.put(name, 1);
}
}
}
SpeciesContext[] scs = simContext.getModel().getSpeciesContexts();
for (SpeciesContext sc : scs) {
String name = sc.getName();
if (localNameCountHash.containsKey(name)) {
localNameCountHash.put(name, localNameCountHash.get(name) + 1);
} else {
localNameCountHash.put(name, 1);
}
}
ModelParameter[] mps = simContext.getModel().getModelParameters();
for (ModelParameter mp : mps) {
String name = mp.getName();
if (localNameCountHash.containsKey(name)) {
localNameCountHash.put(name, localNameCountHash.get(name) + 1);
} else {
localNameCountHash.put(name, 1);
}
}
}
use of cbit.vcell.model.Model.ModelParameter in project vcell by virtualcell.
the class BioModelParametersPanel method newGlobalButtonPressed.
protected void newGlobalButtonPressed() {
ModelParameter modelParameter = bioModel.getModel().createModelParameter();
setTableSelections(new Object[] { modelParameter }, parametersFunctionsTable, parametersFunctionsTableModel);
}
use of cbit.vcell.model.Model.ModelParameter in project vcell by virtualcell.
the class BioModelParametersPanel method deleteButtonPressed.
protected void deleteButtonPressed() {
try {
int[] rows = parametersFunctionsTable.getSelectedRows();
if (rows == null) {
return;
}
String deleteListText = "";
ArrayList<Parameter> deleteList = new ArrayList<Parameter>();
for (int r : rows) {
if (r < parametersFunctionsTableModel.getRowCount()) {
EditableSymbolTableEntry parameter = parametersFunctionsTableModel.getValueAt(r);
if (parameter instanceof ModelParameter) {
ModelParameter modelParameter = (ModelParameter) parameter;
deleteList.add(modelParameter);
deleteListText += "\tGlobal Parameter " + modelParameter.getName() + "\n";
}
if (parameter instanceof SimulationContextParameter) {
SimulationContextParameter simulationContextParameter = (SimulationContextParameter) parameter;
deleteList.add(simulationContextParameter);
deleteListText += "\tApplication(" + simulationContextParameter.getSimulationContext().getName() + ") Parameter " + simulationContextParameter.getName() + "\n";
}
}
}
String confirm = PopupGenerator.showOKCancelWarningDialog(this, "Deleting global and/or application parameters", "You are going to delete the following global/application parameter(s):\n\n " + deleteListText + "\n Continue?");
if (confirm.equals(UserMessage.OPTION_CANCEL)) {
return;
}
for (Parameter param : deleteList) {
if (param instanceof ModelParameter) {
bioModel.getModel().removeModelParameter((ModelParameter) param);
}
if (param instanceof SimulationContextParameter) {
SimulationContextParameter simContextParameter = (SimulationContextParameter) param;
SimulationContext simContext = simContextParameter.getSimulationContext();
simContext.removeSimulationContextParameter(simContextParameter);
}
}
} catch (Exception ex) {
ex.printStackTrace();
DialogUtils.showErrorDialog(this, ex.getMessage());
}
}
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