Examples with KineticsParameter cbit.vcell.model.Kinetics.KineticsParameter used on opensource projects

Example 31 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class ApplicationConstraintsGenerator method fromApplication.

/**
 * Insert the method's description here.
 * Creation date: (6/26/01 8:25:55 AM)
 * @return cbit.vcell.constraints.ConstraintContainerImpl
 */
public static ConstraintContainerImpl fromApplication(SimulationContext simContext) {
    try {
        ConstraintContainerImpl ccImpl = new ConstraintContainerImpl();
        // ====================
        // add physical limits
        // ====================
        // 
        // no negative concentrations
        // 
        cbit.vcell.model.Model model = simContext.getModel();
        cbit.vcell.model.SpeciesContext[] speciesContexts = model.getSpeciesContexts();
        for (int i = 0; i < speciesContexts.length; i++) {
            ccImpl.addSimpleBound(new SimpleBounds(speciesContexts[i].getName(), new RealInterval(0, Double.POSITIVE_INFINITY), AbstractConstraint.PHYSICAL_LIMIT, "non-negative concentration"));
        }
        for (int i = 0; i < speciesContexts.length; i++) {
            SpeciesContextSpecParameter initParam = (simContext.getReactionContext().getSpeciesContextSpec(speciesContexts[i])).getInitialConditionParameter();
            if (initParam != null) {
                double initialValue = initParam.getExpression().evaluateConstant();
                ccImpl.addSimpleBound(new SimpleBounds(speciesContexts[i].getName(), new RealInterval(initialValue), AbstractConstraint.MODELING_ASSUMPTION, "specified \"initialCondition\""));
            }
        }
        // =========================
        // add modeling assumptions
        // =========================
        // 
        // mass action forward and reverse rates should be non-negative
        // 
        cbit.vcell.model.ReactionStep[] reactionSteps = model.getReactionSteps();
        for (int i = 0; i < reactionSteps.length; i++) {
            Kinetics kinetics = reactionSteps[i].getKinetics();
            if (kinetics instanceof MassActionKinetics) {
                Expression forwardRateConstraintExp = new Expression(((MassActionKinetics) kinetics).getForwardRateParameter().getExpression().infix() + ">=0");
                forwardRateConstraintExp = getSteadyStateExpression(forwardRateConstraintExp);
                if (!forwardRateConstraintExp.compareEqual(new Expression(1.0))) {
                    ccImpl.addGeneralConstraint(new GeneralConstraint(forwardRateConstraintExp, AbstractConstraint.MODELING_ASSUMPTION, "non-negative forward rate"));
                }
                Expression reverseRateConstraintExp = new Expression(((MassActionKinetics) kinetics).getReverseRateParameter().getExpression().infix() + ">=0");
                reverseRateConstraintExp = getSteadyStateExpression(reverseRateConstraintExp);
                if (!reverseRateConstraintExp.compareEqual(new Expression(1.0))) {
                    ccImpl.addGeneralConstraint(new GeneralConstraint(reverseRateConstraintExp, AbstractConstraint.MODELING_ASSUMPTION, "non-negative reverse rate"));
                }
            }
            KineticsParameter authoritativeParameter = kinetics.getAuthoritativeParameter();
            Expression kineticRateConstraintExp = new Expression(authoritativeParameter.getName() + "==" + authoritativeParameter.getExpression().infix());
            kineticRateConstraintExp = getSteadyStateExpression(kineticRateConstraintExp);
            if (!kineticRateConstraintExp.compareEqual(new Expression(1.0))) {
                ccImpl.addGeneralConstraint(new GeneralConstraint(kineticRateConstraintExp, AbstractConstraint.MODELING_ASSUMPTION, "definition"));
            }
        }
        // 
        for (int i = 0; i < reactionSteps.length; i++) {
            Kinetics kinetics = reactionSteps[i].getKinetics();
            Kinetics.KineticsParameter[] parameters = kinetics.getKineticsParameters();
            for (int j = 0; j < parameters.length; j++) {
                Expression exp = parameters[j].getExpression();
                if (exp.getSymbols() == null || exp.getSymbols().length == 0) {
                    // 
                    try {
                        double constantValue = exp.evaluateConstant();
                        RealInterval interval = new RealInterval(constantValue);
                        ccImpl.addSimpleBound(new SimpleBounds(parameters[j].getName(), interval, AbstractConstraint.MODELING_ASSUMPTION, "model value"));
                    } catch (cbit.vcell.parser.ExpressionException e) {
                        System.out.println("error evaluating parameter " + parameters[j].getName() + " in reaction step " + reactionSteps[i].getName());
                    }
                } else {
                    Expression parameterDefinitionExp = new Expression(parameters[j].getName() + "==" + parameters[j].getExpression().infix());
                    parameterDefinitionExp = getSteadyStateExpression(parameterDefinitionExp);
                    if (!parameterDefinitionExp.compareEqual(new Expression(1.0))) {
                        ccImpl.addGeneralConstraint(new GeneralConstraint(parameterDefinitionExp, AbstractConstraint.MODELING_ASSUMPTION, "parameter definition"));
                    }
                }
            }
        }
        ccImpl.addSimpleBound(new SimpleBounds(model.getFARADAY_CONSTANT().getName(), new RealInterval(model.getFARADAY_CONSTANT().getExpression().evaluateConstant()), AbstractConstraint.PHYSICAL_LIMIT, "Faraday's constant"));
        ccImpl.addSimpleBound(new SimpleBounds(model.getTEMPERATURE().getName(), new RealInterval(300), AbstractConstraint.PHYSICAL_LIMIT, "Absolute Temperature Kelvin"));
        ccImpl.addSimpleBound(new SimpleBounds(model.getGAS_CONSTANT().getName(), new RealInterval(model.getGAS_CONSTANT().getExpression().evaluateConstant()), AbstractConstraint.PHYSICAL_LIMIT, "ideal gas constant"));
        ccImpl.addSimpleBound(new SimpleBounds(model.getKMILLIVOLTS().getName(), new RealInterval(model.getKMILLIVOLTS().getExpression().evaluateConstant()), AbstractConstraint.PHYSICAL_LIMIT, "ideal gas constant"));
        return ccImpl;
    } catch (cbit.vcell.parser.ExpressionException e) {
        e.printStackTrace(System.out);
        return null;
    } catch (java.beans.PropertyVetoException e) {
        e.printStackTrace(System.out);
        return null;
    }
}

Example 32 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class BioModelParametersTableModel method setValueAt.

public void setValueAt(Object value, int row, int col) {
    if (value == null) {
        return;
    }
    try {
        String inputValue = (String) value;
        inputValue = inputValue.trim();
        EditableSymbolTableEntry parameter = getValueAt(row);
        switch(col) {
            case COLUMN_NAME:
                {
                    if (inputValue.length() == 0) {
                        return;
                    }
                    parameter.setName(inputValue);
                    break;
                }
            case COLUMN_EXPRESSION:
                {
                    String newExpressionString = inputValue;
                    if (parameter instanceof SpeciesContextSpec.SpeciesContextSpecParameter) {
                        SpeciesContextSpec.SpeciesContextSpecParameter scsParm = (SpeciesContextSpec.SpeciesContextSpecParameter) parameter;
                        Expression newExp = null;
                        if (newExpressionString == null || newExpressionString.trim().length() == 0) {
                            if (scsParm.getRole() == SpeciesContextSpec.ROLE_InitialConcentration || scsParm.getRole() == SpeciesContextSpec.ROLE_DiffusionRate || scsParm.getRole() == SpeciesContextSpec.ROLE_InitialCount) {
                                newExp = new Expression(0.0);
                            }
                        } else {
                            newExp = new Expression(newExpressionString);
                        }
                        scsParm.setExpression(newExp);
                    } else if (parameter instanceof KineticsParameter) {
                        Expression exp1 = new Expression(inputValue);
                        Kinetics kinetics = ((KineticsParameter) parameter).getKinetics();
                        kinetics.setParameterValue((Kinetics.KineticsParameter) parameter, exp1);
                    } else {
                        Expression exp1 = new Expression(inputValue);
                        exp1.bindExpression(parameter.getNameScope().getScopedSymbolTable());
                        parameter.setExpression(exp1);
                    }
                    break;
                }
            case COLUMN_UNIT:
                {
                    ModelUnitSystem modelUnitSystem = getModel().getUnitSystem();
                    if (inputValue.length() == 0) {
                        parameter.setUnitDefinition(modelUnitSystem.getInstance_TBD());
                    } else {
                        if (!parameter.getUnitDefinition().getSymbol().equals(inputValue)) {
                            parameter.setUnitDefinition(modelUnitSystem.getInstance(inputValue));
                        }
                    }
                    break;
                }
        }
    } catch (Exception e) {
        e.printStackTrace(System.out);
        DialogUtils.showErrorDialog(ownerTable, e.getMessage());
    }
}

Example 33 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class BioModelParametersTableModel method bioModelChange.

@Override
protected void bioModelChange(PropertyChangeEvent evt) {
    super.bioModelChange(evt);
    BioModel oldValue = (BioModel) evt.getOldValue();
    if (oldValue != null) {
        for (EditableSymbolTableEntry parameter : oldValue.getModel().getModelParameters()) {
            parameter.removePropertyChangeListener(this);
        }
        for (SpeciesContext sc : oldValue.getModel().getSpeciesContexts()) {
            sc.removePropertyChangeListener(this);
        }
        for (ReactionStep reactionStep : oldValue.getModel().getReactionSteps()) {
            reactionStep.removePropertyChangeListener(this);
            Kinetics kinetics = reactionStep.getKinetics();
            kinetics.removePropertyChangeListener(this);
            for (KineticsParameter kineticsEditableSymbolTableEntry : kinetics.getKineticsParameters()) {
                kineticsEditableSymbolTableEntry.removePropertyChangeListener(this);
            }
            for (ProxyParameter proxyEditableSymbolTableEntry : kinetics.getProxyParameters()) {
                proxyEditableSymbolTableEntry.removePropertyChangeListener(this);
            }
            for (UnresolvedParameter unresolvedEditableSymbolTableEntry : kinetics.getUnresolvedParameters()) {
                unresolvedEditableSymbolTableEntry.removePropertyChangeListener(this);
            }
        }
        for (SimulationContext simulationContext : oldValue.getSimulationContexts()) {
            simulationContext.removePropertyChangeListener(this);
            simulationContext.getGeometryContext().removePropertyChangeListener(this);
            for (StructureMapping mapping : simulationContext.getGeometryContext().getStructureMappings()) {
                mapping.removePropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                    parameter.removePropertyChangeListener(this);
                }
            }
            simulationContext.getReactionContext().removePropertyChangeListener(this);
            for (SpeciesContextSpec spec : simulationContext.getReactionContext().getSpeciesContextSpecs()) {
                spec.removePropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : spec.getParameters()) {
                    parameter.removePropertyChangeListener(this);
                }
            }
            for (ElectricalStimulus elect : simulationContext.getElectricalStimuli()) {
                elect.removePropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : elect.getParameters()) {
                    parameter.removePropertyChangeListener(this);
                }
            }
            for (SpatialObject spatialObject : simulationContext.getSpatialObjects()) {
                spatialObject.removePropertyChangeListener(this);
            }
            for (SpatialProcess spatialProcess : simulationContext.getSpatialProcesses()) {
                spatialProcess.removePropertyChangeListener(this);
                for (LocalParameter p : spatialProcess.getParameters()) {
                    p.removePropertyChangeListener(this);
                }
            }
            for (SimulationContextParameter p : simulationContext.getSimulationContextParameters()) {
                p.removePropertyChangeListener(this);
            }
        }
    }
    BioModel newValue = (BioModel) evt.getNewValue();
    if (newValue != null) {
        for (ModelParameter modelEditableSymbolTableEntry : newValue.getModel().getModelParameters()) {
            modelEditableSymbolTableEntry.addPropertyChangeListener(this);
        }
        for (SpeciesContext sc : newValue.getModel().getSpeciesContexts()) {
            sc.addPropertyChangeListener(this);
        }
        for (ReactionStep reactionStep : newValue.getModel().getReactionSteps()) {
            reactionStep.addPropertyChangeListener(this);
            Kinetics kinetics = reactionStep.getKinetics();
            kinetics.addPropertyChangeListener(this);
            for (KineticsParameter kineticsEditableSymbolTableEntry : kinetics.getKineticsParameters()) {
                kineticsEditableSymbolTableEntry.addPropertyChangeListener(this);
            }
            for (ProxyParameter proxyEditableSymbolTableEntry : kinetics.getProxyParameters()) {
                proxyEditableSymbolTableEntry.addPropertyChangeListener(this);
            }
            for (UnresolvedParameter unresolvedEditableSymbolTableEntry : kinetics.getUnresolvedParameters()) {
                unresolvedEditableSymbolTableEntry.addPropertyChangeListener(this);
            }
        }
        for (SimulationContext simulationContext : newValue.getSimulationContexts()) {
            simulationContext.addPropertyChangeListener(this);
            simulationContext.getGeometryContext().addPropertyChangeListener(this);
            for (StructureMapping mapping : simulationContext.getGeometryContext().getStructureMappings()) {
                mapping.addPropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : mapping.getParameters()) {
                    parameter.addPropertyChangeListener(this);
                }
            }
            simulationContext.getReactionContext().addPropertyChangeListener(this);
            for (SpeciesContextSpec spec : simulationContext.getReactionContext().getSpeciesContextSpecs()) {
                spec.addPropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : spec.getParameters()) {
                    parameter.addPropertyChangeListener(this);
                }
            }
            for (ElectricalStimulus elect : simulationContext.getElectricalStimuli()) {
                elect.addPropertyChangeListener(this);
                for (EditableSymbolTableEntry parameter : elect.getParameters()) {
                    parameter.addPropertyChangeListener(this);
                }
            }
            for (SpatialObject spatialObject : simulationContext.getSpatialObjects()) {
                spatialObject.addPropertyChangeListener(this);
            }
            for (SpatialProcess spatialProcess : simulationContext.getSpatialProcesses()) {
                spatialProcess.addPropertyChangeListener(this);
                for (LocalParameter p : spatialProcess.getParameters()) {
                    p.addPropertyChangeListener(this);
                }
            }
            for (SimulationContextParameter p : simulationContext.getSimulationContextParameters()) {
                p.addPropertyChangeListener(this);
            }
        }
    }
}

Example 34 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class XmlReader method getSimpleReaction.

/**
 * This method returns a SimpleReaction object from a XML element.
 * Creation date: (3/16/2001 11:52:02 AM)
 * @return cbit.vcell.model.SimpleReaction
 * @param param org.jdom.Element
 */
private SimpleReaction getSimpleReaction(Element param, Model model) throws XmlParseException {
    // resolve reference to the  structure that it belongs to.
    String structureName = unMangle(param.getAttributeValue(XMLTags.StructureAttrTag));
    Structure structureref = (Structure) model.getStructure(structureName);
    if (structureref == null) {
        throw new XmlParseException("The structure " + structureName + "could not be resolved!");
    }
    // try to get keValue information
    String keystring = param.getAttributeValue(XMLTags.KeyValueAttrTag);
    KeyValue key = null;
    if (keystring != null && keystring.length() > 0 && this.readKeysFlag) {
        key = new KeyValue(keystring);
    }
    // ---Instantiate a new Simplereaction---
    SimpleReaction simplereaction = null;
    String name = unMangle(param.getAttributeValue(XMLTags.NameAttrTag));
    String reversibleAttributeValue = param.getAttributeValue(XMLTags.ReversibleAttrTag);
    boolean bReversible = true;
    if (reversibleAttributeValue != null) {
        if (Boolean.TRUE.toString().equals(reversibleAttributeValue)) {
            bReversible = true;
        } else if (Boolean.FALSE.toString().equals(reversibleAttributeValue)) {
            bReversible = false;
        } else {
            throw new RuntimeException("unexpected value " + reversibleAttributeValue + " for reversible flag for reaction " + name);
        }
    }
    try {
        simplereaction = new SimpleReaction(model, structureref, key, name, bReversible);
    } catch (java.beans.PropertyVetoException e) {
        e.printStackTrace();
        throw new XmlParseException("An error occurred while trying to create the simpleReaction " + name, e);
    }
    // Annotation
    // String rsAnnotation = null;
    // String annotationText = param.getChildText(XMLTags.AnnotationTag, vcNamespace);
    // if (annotationText!=null && annotationText.length()>0) {
    // rsAnnotation = unMangle(annotationText);
    // }
    // simplereaction.setAnnotation(rsAnnotation);
    // set the fluxOption
    String fluxOptionString = null;
    fluxOptionString = param.getAttributeValue(XMLTags.FluxOptionAttrTag);
    if (fluxOptionString != null && fluxOptionString.length() > 0) {
        try {
            if (fluxOptionString.equals(XMLTags.FluxOptionElectricalOnly)) {
                simplereaction.setPhysicsOptions(SimpleReaction.PHYSICS_ELECTRICAL_ONLY);
            } else if (fluxOptionString.equals(XMLTags.FluxOptionMolecularAndElectrical)) {
                simplereaction.setPhysicsOptions(SimpleReaction.PHYSICS_MOLECULAR_AND_ELECTRICAL);
            } else if (fluxOptionString.equals(XMLTags.FluxOptionMolecularOnly)) {
                simplereaction.setPhysicsOptions(SimpleReaction.PHYSICS_MOLECULAR_ONLY);
            }
        } catch (java.beans.PropertyVetoException e) {
            e.printStackTrace(System.out);
            throw new XmlParseException("A propertyVetoException was fired when setting the fluxOption to the flux reaction " + name, e);
        }
    }
    // Add Reactants
    try {
        Iterator<Element> iterator = param.getChildren(XMLTags.ReactantTag, vcNamespace).iterator();
        while (iterator.hasNext()) {
            Element temp = iterator.next();
            // Add Reactant to this SimpleReaction
            simplereaction.addReactionParticipant(getReactant(temp, simplereaction, model));
        }
    } catch (java.beans.PropertyVetoException e) {
        e.printStackTrace();
        throw new XmlParseException("Error adding a reactant to the reaction " + name, e);
    }
    // Add Products
    try {
        Iterator<Element> iterator = param.getChildren(XMLTags.ProductTag, vcNamespace).iterator();
        while (iterator.hasNext()) {
            Element temp = iterator.next();
            // Add Product to this simplereaction
            simplereaction.addReactionParticipant(getProduct(temp, simplereaction, model));
        }
    } catch (java.beans.PropertyVetoException e) {
        e.printStackTrace();
        throw new XmlParseException("Error adding a product to the reaction " + name + " : ", e);
    }
    // Add Catalyst(Modifiers)
    try {
        Iterator<Element> iterator = param.getChildren(XMLTags.CatalystTag, vcNamespace).iterator();
        while (iterator.hasNext()) {
            Element temp = iterator.next();
            simplereaction.addReactionParticipant(getCatalyst(temp, simplereaction, model));
        }
    } catch (java.beans.PropertyVetoException e) {
        e.printStackTrace();
        throw new XmlParseException("Error adding a catalyst to the reaction " + name, e);
    }
    // Add Kinetics
    Element tempKinet = param.getChild(XMLTags.KineticsTag, vcNamespace);
    if (tempKinet != null) {
        simplereaction.setKinetics(getKinetics(tempKinet, simplereaction, model));
    }
    // set the valence (for legacy support for "chargeCarrierValence" stored with reaction).
    String valenceString = null;
    try {
        valenceString = unMangle(param.getAttributeValue(XMLTags.FluxCarrierValenceAttrTag));
        if (valenceString != null && valenceString.length() > 0) {
            KineticsParameter chargeValenceParameter = simplereaction.getKinetics().getChargeValenceParameter();
            if (chargeValenceParameter != null) {
                chargeValenceParameter.setExpression(new Expression(Integer.parseInt(unMangle(valenceString))));
            }
        }
    } catch (NumberFormatException e) {
        e.printStackTrace();
        throw new XmlParseException("A NumberFormatException was fired when setting the (integer) valence '" + valenceString + "' (integer) to the reaction " + name, e);
    }
    return simplereaction;
}

Example 35 with KineticsParameter

use of cbit.vcell.model.Kinetics.KineticsParameter in project vcell by virtualcell.

the class ReactionPropertiesPanel method setReversible.

private void setReversible(boolean bReversible) {
    reactionStep.setReversible(bReversible);
    if (reactionStep.getKinetics() instanceof MassActionKinetics) {
        KineticsParameter kp = reactionStep.getKinetics().getKineticsParameterFromRole(Kinetics.ROLE_KReverse);
        kp.setExpression(new Expression(0.0d));
    }
    getParameterTableModel().refreshData();
}