Examples with ReactionStep cbit.vcell.model.ReactionStep used on opensource projects

Example 81 with ReactionStep

use of cbit.vcell.model.ReactionStep in project vcell by virtualcell.

the class StructureAnalyzer method refreshFastSpeciesContextMappings.

/**
 * This method was created in VisualAge.
 */
private void refreshFastSpeciesContextMappings() {
    // System.out.println("StructureAnalyzer.refreshFastSpeciesContextMappings()");
    // GeometryContext geoContext = mathMapping.getSimulationContext().getGeometryContext();
    Vector<SpeciesContextMapping> scFastList = new Vector<SpeciesContextMapping>();
    // 
    if (structures == null) {
        return;
    }
    for (int i = 0; i < structures.length; i++) {
        SpeciesContext[] speciesContexts = mathMapping.getSimulationContext().getReactionContext().getModel().getSpeciesContexts(structures[i]);
        for (int j = 0; j < speciesContexts.length; j++) {
            SpeciesContext sc = speciesContexts[j];
            SpeciesContextMapping scm = mathMapping.getSpeciesContextMapping(sc);
            SpeciesContextSpec scs = mathMapping.getSimulationContext().getReactionContext().getSpeciesContextSpec(sc);
            if (scm.getDependencyExpression() == null && scs.isConstant() == false) {
                // right now all independent vars
                scFastList.addElement(scm);
            }
        }
    }
    if (scFastList.size() > 0) {
        fastSpeciesContextMappings = new SpeciesContextMapping[scFastList.size()];
        scFastList.copyInto(fastSpeciesContextMappings);
    // for (int i=0;i<fastSpeciesContextMappings.length;i++){
    // System.out.println("fastSpeciesContextMappings["+i+"] = "+fastSpeciesContextMappings[i].getSpeciesContext().getName());
    // }
    } else {
        fastSpeciesContextMappings = null;
    }
    // System.out.println("StructureAnalyzer.refreshFastSpeciesContextMapping(), fastSpeciesContextMappings.length = "+scFastList.size());
    // 
    // for each reaction, get all reactionSteps associated with these structures
    // 
    Vector<ReactionStep> rsFastList = new Vector<ReactionStep>();
    ReactionSpec[] reactionSpecs = mathMapping.getSimulationContext().getReactionContext().getReactionSpecs();
    for (int i = 0; i < reactionSpecs.length; i++) {
        ReactionStep rs = reactionSpecs[i].getReactionStep();
        if (reactionSpecs[i].isExcluded()) {
            continue;
        }
        for (int j = 0; j < structures.length; j++) {
            if (rs.getStructure() == structures[j]) {
                if (reactionSpecs[i].isFast()) {
                    rsFastList.addElement(rs);
                }
            }
        }
    }
    if (rsFastList.size() > 0) {
        fastReactionSteps = new ReactionStep[rsFastList.size()];
        rsFastList.copyInto(fastReactionSteps);
    } else {
        fastReactionSteps = null;
        fastSpeciesContextMappings = null;
    }
// System.out.println("StructureAnalyzer.refreshFastSpeciesContextMapping(), reactionSteps.length = "+scFastList.size());
}

Example 82 with ReactionStep

use of cbit.vcell.model.ReactionStep in project vcell by virtualcell.

the class ElectricalCircuitGraph method getTotalMembraneCurrent.

/**
 * Insert the method's description here.
 * Creation date: (2/19/2002 12:56:13 PM)
 * @return cbit.vcell.parser.Expression
 * @param simContext cbit.vcell.mapping.SimulationContext
 * @param membrane cbit.vcell.model.Membrane
 */
private static Expression getTotalMembraneCurrent(SimulationContext simContext, Membrane membrane, AbstractMathMapping mathMapping) throws ExpressionException {
    MembraneMapping membraneMapping = (MembraneMapping) simContext.getGeometryContext().getStructureMapping(membrane);
    if (!membraneMapping.getCalculateVoltage()) {
        return new Expression(0.0);
    }
    // 
    // gather current terms
    // 
    Expression currentExp = new Expression(0.0);
    ReactionSpec[] reactionSpecs = simContext.getReactionContext().getReactionSpecs();
    StructureMappingParameter sizeParameter = membraneMapping.getSizeParameter();
    Expression area = null;
    if (simContext.getGeometry().getDimension() == 0 && (sizeParameter.getExpression() == null || sizeParameter.getExpression().isZero())) {
        System.out.println("size not set for membrane \"" + membrane.getName() + "\", refer to Structure Mapping in Application \"" + mathMapping.getSimulationContext().getName() + "\"");
        area = membraneMapping.getNullSizeParameterValue();
    } else {
        area = new Expression(sizeParameter, mathMapping.getNameScope());
    }
    for (int i = 0; i < reactionSpecs.length; i++) {
        // 
        if (reactionSpecs[i].isExcluded()) {
            continue;
        }
        if (reactionSpecs[i].getReactionStep().getKinetics() instanceof DistributedKinetics) {
            ReactionStep rs = reactionSpecs[i].getReactionStep();
            DistributedKinetics distributedKinetics = (DistributedKinetics) rs.getKinetics();
            if (rs.getStructure() == membrane) {
                if (!distributedKinetics.getCurrentDensityParameter().getExpression().isZero()) {
                    // 
                    // change sign convension from inward current to outward current (which is consistent with voltage convension)
                    // 
                    currentExp = Expression.add(currentExp, Expression.negate(Expression.mult(new Expression(distributedKinetics.getCurrentDensityParameter(), mathMapping.getNameScope()), area)));
                }
            }
        } else {
            ReactionStep rs = reactionSpecs[i].getReactionStep();
            LumpedKinetics lumpedKinetics = (LumpedKinetics) rs.getKinetics();
            if (rs.getStructure() == membrane) {
                if (!lumpedKinetics.getLumpedCurrentParameter().getExpression().isZero()) {
                    // 
                    if (!(membraneMapping.getGeometryClass() instanceof CompartmentSubVolume)) {
                        throw new RuntimeException("math generation for total currents within spatial electrophysiology not yet implemented");
                    }
                    Expression lumpedCurrentSymbolExp = new Expression(lumpedKinetics.getLumpedCurrentParameter(), mathMapping.getNameScope());
                    currentExp = Expression.add(currentExp, Expression.negate(lumpedCurrentSymbolExp));
                }
            }
        }
    }
    return currentExp.flatten();
}

Example 83 with ReactionStep

use of cbit.vcell.model.ReactionStep in project vcell by virtualcell.

the class MathMapping_4_8 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);
            }
        }
    }
    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);
        }
    }
    Species[] ss = simContext.getModel().getSpecies();
    for (Species s : ss) {
        String name = s.getCommonName();
        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);
        }
    }
}

Example 84 with ReactionStep

use of cbit.vcell.model.ReactionStep in project vcell by virtualcell.

the class ModelOptimizationSpec method getModelParameters.

/**
 * Insert the method's description here.
 * Creation date: (8/22/2005 10:38:04 AM)
 * @return cbit.vcell.model.Parameter[]
 */
private Parameter[] getModelParameters() {
    java.util.Vector<Parameter> modelParameterList = new java.util.Vector<Parameter>();
    Model model = getSimulationContext().getModel();
    // 
    // get Model (global) parameters
    // 
    ModelParameter[] globalParams = model.getModelParameters();
    for (int i = 0; i < globalParams.length; i++) {
        if (globalParams[i] != null && globalParams[i].getExpression() != null && globalParams[i].getExpression().isNumeric()) {
            modelParameterList.add(globalParams[i]);
        }
    }
    // 
    // get kinetic parameters that are numbers
    // 
    ReactionStep[] reactionSteps = model.getReactionSteps();
    for (int i = 0; i < reactionSteps.length; i++) {
        // 
        // make sure ReactionSteps are "enabled"
        // 
        ReactionSpec reactionSpec = getSimulationContext().getReactionContext().getReactionSpec(reactionSteps[i]);
        if (reactionSpec == null || reactionSpec.isExcluded()) {
            continue;
        }
        Kinetics.KineticsParameter[] kineticsParameters = reactionSteps[i].getKinetics().getKineticsParameters();
        for (int j = 0; j < kineticsParameters.length; j++) {
            if (kineticsParameters[j].getExpression() != null && kineticsParameters[j].getExpression().isNumeric()) {
                if (((kineticsParameters[j].getRole() == Kinetics.ROLE_CurrentDensity) || (kineticsParameters[j].getRole() == Kinetics.ROLE_LumpedCurrent)) && reactionSteps[i].getPhysicsOptions() == ReactionStep.PHYSICS_MOLECULAR_ONLY) {
                    continue;
                }
                if (((kineticsParameters[j].getRole() == Kinetics.ROLE_ReactionRate) || (kineticsParameters[j].getRole() == Kinetics.ROLE_LumpedReactionRate)) && reactionSteps[i].getPhysicsOptions() == ReactionStep.PHYSICS_ELECTRICAL_ONLY) {
                    continue;
                }
                modelParameterList.add(kineticsParameters[j]);
            }
        }
    }
    // 
    // get initial conditions that are numbers
    // 
    SpeciesContextSpec[] speciesContextSpecs = getSimulationContext().getReactionContext().getSpeciesContextSpecs();
    for (int i = 0; i < speciesContextSpecs.length; i++) {
        SpeciesContextSpec.SpeciesContextSpecParameter initParam = speciesContextSpecs[i].getInitialConditionParameter();
        if (initParam != null && initParam.getExpression() != null && initParam.getExpression().isNumeric()) {
            modelParameterList.add(initParam);
        }
    }
    // 
    // get structure parameters
    // 
    StructureMapping[] structureMappings = getSimulationContext().getGeometryContext().getStructureMappings();
    for (int i = 0; i < structureMappings.length; i++) {
        StructureMapping.StructureMappingParameter[] parameters = structureMappings[i].getParameters();
        for (int j = 0; j < parameters.length; j++) {
            if (parameters[j].getRole() == StructureMapping.ROLE_SpecificCapacitance && structureMappings[i] instanceof MembraneMapping && !((MembraneMapping) structureMappings[i]).getCalculateVoltage()) {
                continue;
            }
            if (parameters[j].getExpression() != null && parameters[j].getExpression().isNumeric()) {
                modelParameterList.add(parameters[j]);
            }
        }
    }
    Parameter[] modelParameters = (Parameter[]) BeanUtils.getArray(modelParameterList, Parameter.class);
    return modelParameters;
}

Example 85 with ReactionStep

use of cbit.vcell.model.ReactionStep in project vcell by virtualcell.

the class SBPAXHMMRevLawBuilder method addKinetics.

public void addKinetics(KineticContext context) {
    try {
        ReactionStep reaction = context.getReaction();
        HMM_REVKinetics kinetics = new HMM_REVKinetics((SimpleReaction) reaction);
        NameScope modelScope = reaction.getModel().getNameScope();
        ModelParameter kMichaelisFwd = context.getParameter(SBOList.MICHAELIS_CONST_FORW);
        if (kMichaelisFwd != null) {
            KineticsParameter kmfParameter = kinetics.getKmFwdParameter();
            kmfParameter.setExpression(new Expression(kMichaelisFwd, modelScope));
            kmfParameter.setUnitDefinition(kMichaelisFwd.getUnitDefinition());
        }
        ModelParameter kcatf = context.getParameter(SBOList.CATALYTIC_RATE_CONST_FORW);
        if (kcatf != null && context.getCatalysts().size() == 1) {
            KineticsParameter vmaxfParameter = kinetics.getVmaxFwdParameter();
            Catalyst catalyst = context.getCatalysts().iterator().next();
            vmaxfParameter.setExpression(Expression.mult(new Expression(kcatf, modelScope), new Expression(catalyst.getSpeciesContext(), modelScope)));
        // vmaxParameter.setUnitDefinition(vMax.getUnitDefinition());
        } else {
            ModelParameter vMaxf = context.getParameter(SBOList.MAXIMAL_VELOCITY_FORW);
            if (vMaxf != null) {
                KineticsParameter vmaxfParameter = kinetics.getVmaxFwdParameter();
                vmaxfParameter.setExpression(new Expression(vMaxf, modelScope));
                vmaxfParameter.setUnitDefinition(vMaxf.getUnitDefinition());
            }
        }
        ModelParameter kMichaelisRev = context.getParameter(SBOList.MICHAELIS_CONST_REV);
        if (kMichaelisRev != null) {
            KineticsParameter kmrParameter = kinetics.getKmRevParameter();
            kmrParameter.setExpression(new Expression(kMichaelisRev, modelScope));
            kmrParameter.setUnitDefinition(kMichaelisRev.getUnitDefinition());
        }
        ModelParameter kcatr = context.getParameter(SBOList.CATALYTIC_RATE_CONST_FORW);
        if (kcatr != null && context.getCatalysts().size() == 1) {
            KineticsParameter vmaxrParameter = kinetics.getVmaxRevParameter();
            Catalyst catalyst = context.getCatalysts().iterator().next();
            vmaxrParameter.setExpression(Expression.mult(new Expression(kcatr, modelScope), new Expression(catalyst.getSpeciesContext(), modelScope)));
        // vmaxParameter.setUnitDefinition(vMax.getUnitDefinition());
        } else {
            ModelParameter vMaxr = context.getParameter(SBOList.MAXIMAL_VELOCITY_REV);
            if (vMaxr != null) {
                KineticsParameter vmaxrParameter = kinetics.getVmaxRevParameter();
                vmaxrParameter.setExpression(new Expression(vMaxr, modelScope));
                vmaxrParameter.setUnitDefinition(vMaxr.getUnitDefinition());
            }
        }
    } catch (ExpressionException e) {
        e.printStackTrace();
    }
}