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

Example 1 with Reactant

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

the class ReactionCartoonTool method getLineTypeFromAttachment.

private LineType getLineTypeFromAttachment(SpeciesContext speciesContext, Point worldPoint) throws Exception {
    Shape mouseOverShape = getReactionCartoon().pickWorld(worldPoint);
    if (mouseOverShape instanceof ReactionStepShape) {
        // check if the ReactionStep already has a ReactionParticipant for
        // this SpeciesContext
        ReactionStep reactionStep = (ReactionStep) mouseOverShape.getModelObject();
        ReactionParticipant[] rps = reactionStep.getReactionParticipants();
        if (mouseOverShape instanceof SimpleReactionShape) {
            switch(mouseOverShape.getAttachmentFromAbs(worldPoint)) {
                case Shape.ATTACH_LEFT:
                    {
                        for (int i = 0; i < rps.length; i++) {
                            if (rps[i] instanceof Reactant && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.REACTANT;
                    }
                case Shape.ATTACH_CENTER:
                    {
                        for (int i = 0; i < rps.length; i++) {
                            if (rps[i] instanceof Catalyst && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.CATALYST;
                    }
                case Shape.ATTACH_RIGHT:
                    {
                        for (int i = 0; i < rps.length; i++) {
                            if (rps[i] instanceof Product && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.PRODUCT;
                    }
            }
        } else if (mouseOverShape instanceof FluxReactionShape) {
            switch(mouseOverShape.getAttachmentFromAbs(worldPoint)) {
                case Shape.ATTACH_LEFT:
                    {
                        // return LineType.FLUX;
                        for (int i = 0; i < rps.length; i++) {
                            if (rps[i] instanceof Reactant && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.REACTANT;
                    }
                case Shape.ATTACH_CENTER:
                    {
                        for (int i = 0; i < rps.length; i++) {
                            if (rps[i] instanceof Catalyst && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.CATALYST;
                    }
                case Shape.ATTACH_RIGHT:
                    {
                        for (int i = 0; i < rps.length; i++) {
                            // return LineType.FLUX;
                            if (rps[i] instanceof Product && rps[i].getSpeciesContext() == speciesContext) {
                                return LineType.NULL;
                            }
                        }
                        return LineType.PRODUCT;
                    }
            }
        }
    }
    return LineType.NULL;
}

Example 2 with Reactant

use of cbit.vcell.model.Reactant 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) {
            // Structure toNewStruct = userResolvedRxElements.toStructureArr[i];
            // SpeciesContext[] toNewSC = pasteToModel.getSpeciesContexts(toNewStruct);
            // SpeciesContext[] usersSC = userResolvedRxElements.fromSpeciesContextArr;
            // boolean bFound = false;
            // for (int j = 0; j < toNewSC.length; j++) {
            // boolean structeql = toNewSC[j].getStructure().getName().equals(usersSC[i].getStructure().getName());
            // boolean specieseql = toNewSC[j].getSpecies().getCommonName().equals(usersSC[i].getSpecies().getCommonName());
            // System.out.println(toNewSC[j]+" "+structeql+" "+usersSC[i]+" "+specieseql);
            // if(structeql &&  specieseql) {
            // bFound = true;
            // break;
            // }
            // }
            // if(!bFound) {
            // throw new Exception("Expecting speciesContext '"+usersSC[i].getSpecies().getCommonName()+"' to exist already in structure "+toNewStruct.getName());
            // }
            // 
            // //					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>>();
        }
        // }
        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)
            SpeciesContext newSc = null;
            for (int j = 0; j < userResolvedRxElements.fromSpeciesContextArr.length; j++) {
                String forceName = userResolvedRxElements.finalNames.get(j).getText();
                if (userResolvedRxElements.fromSpeciesContextArr[j] == copyFromRxParticipantArr[i].getSpeciesContext()) {
                    if (userResolvedRxElements.toSpeciesArr[j] == null) {
                        newSc = pasteSpecies(parent, copyFromRxParticipantArr[i].getSpecies(), null, pasteToModel, pasteToStruct, bNew, /*bUseDBSpecies,*/
                        speciesHash, UserResolvedRxElements.getPreferredReactionElement(userResolvedRxElements, copyFromRxParticipantArr[i]));
                        changeName(userResolvedRxElements, newSc, j, pasteToModel, forceName);
                        reactionsAndSpeciesContexts.put(newSc, copyFromRxParticipantArr[i].getSpeciesContext());
                    } else {
                        if (forceName != null && forceName.length() > 0 && pasteToModel.getSpeciesContext(forceName) != null) {
                            if (pasteToModel.getSpeciesContext(forceName).getStructure().getName() == userResolvedRxElements.toStructureArr[j].getName()) {
                                throw new Exception("Paste custom name error:\nSpeciesContext name '" + forceName + "' in structure '" + userResolvedRxElements.toStructureArr[j].getName() + "' already used");
                            }
                        }
                        newSc = pasteToModel.getSpeciesContext(userResolvedRxElements.toSpeciesArr[j], userResolvedRxElements.toStructureArr[j]);
                        if (newSc == null) {
                            newSc = pasteSpecies(parent, copyFromRxParticipantArr[i].getSpecies(), null, pasteToModel, pasteToStruct, bNew, /*bUseDBSpecies,*/
                            speciesHash, UserResolvedRxElements.getPreferredReactionElement(userResolvedRxElements, copyFromRxParticipantArr[i]));
                            changeName(userResolvedRxElements, newSc, j, pasteToModel, forceName);
                        } else if (forceName != null && forceName.length() > 0) {
                            throw new Exception("Paste custom name error:\nCan't rename existing speciesContext '" + newSc.getName() + "' in structure '" + newSc.getStructure().getName() + "' to '" + forceName + "'");
                        }
                        reactionsAndSpeciesContexts.put(newSc, copyFromRxParticipantArr[i].getSpeciesContext());
                    // String rootSC = ReactionCartoonTool.speciesContextRootFinder(copyFromRxParticipantArr[i].getSpeciesContext());
                    // SpeciesContext[] matchSC = pasteToModel.getSpeciesContexts();
                    // for(int k=0;matchSC != null && k<matchSC.length;k++){
                    // String matchRoot = ReactionCartoonTool.speciesContextRootFinder(matchSC[k]);
                    // if(matchRoot != null && matchRoot.equals(rootSC) && matchSC[k].getStructure().getName().equals(pasteToStruct.getName())){
                    // newSc = matchSC[k];
                    // reactionsAndSpeciesContexts.put(newSc, matchSC[k]);
                    // break;
                    // }
                    // }
                    }
                    if (newSc == null) {
                        throw new Exception("Couldn't assign speciesContext='" + copyFromRxParticipantArr[i].getSpeciesContext().getName() + "' to species='" + userResolvedRxElements.toSpeciesArr[j].getCommonName() + "' in structure='" + userResolvedRxElements.toStructureArr[j].getName() + "', species/structure not exist");
                    }
                }
            }
            // String rootSC = ReactionCartoonTool.speciesContextRootFinder(copyFromRxParticipantArr[i].getSpeciesContext());
            // SpeciesContext newSc = null;
            // //				if(!bNew) {
            // 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);
}

Example 3 with Reactant

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

the class BiomodelVCMLModelInfoResource method createReactionDescription.

// Copied from DBReactionWizrdPanel and altered to display speciescontext names in ReactionStep text representation
public static ReactionDescription createReactionDescription(ReactionStep rxStep, KeyValue bmid, KeyValue structRef) {
    ReactionType rxType = null;
    if (rxStep instanceof FluxReaction) {
        if (rxStep.isReversible()) {
            rxType = ReactionType.REACTTYPE_FLUX_REVERSIBLE;
        } else {
            rxType = ReactionType.REACTTYPE_FLUX_IRREVERSIBLE;
        }
    } else {
        if (rxStep.isReversible()) {
            rxType = ReactionType.REACTTYPE_SIMPLE_REVERSIBLE;
        } else {
            rxType = ReactionType.REACTTYPE_SIMPLE_IRREVERSIBLE;
        }
    }
    ReactionDescription dbfr = new ReactionDescription(rxStep.getName(), rxType, rxStep.getKey(), bmid, structRef);
    // 
    ReactionParticipant[] rpArr = rxStep.getReactionParticipants();
    for (int i = 0; i < rpArr.length; i += 1) {
        DBNonFormalUnboundSpecies dbnfu = new DBNonFormalUnboundSpecies(rpArr[i].getSpeciesContext().getName());
        char role;
        if (rpArr[i] instanceof Reactant) {
            role = ReactionDescription.RX_ELEMENT_REACTANT;
        } else if (rpArr[i] instanceof Product) {
            role = ReactionDescription.RX_ELEMENT_PRODUCT;
        } else if (rpArr[i] instanceof Catalyst) {
            role = ReactionDescription.RX_ELEMENT_CATALYST;
        } else {
            throw new RuntimeException("Unsupported ReationParticiapnt=" + rpArr[i].getClass().getName());
        }
        dbfr.addReactionElement(dbnfu, rpArr[i].getSpeciesContext().getName(), rpArr[i].getSpeciesContext().getStructure().getName(), rpArr[i].getStoichiometry(), role);
    }
    if (dbfr.isFluxReaction()) {
        // make sure flux is in right direction
        Structure outsideStruct = rxStep.getModel().getStructureTopology().getOutsideFeature((Membrane) rxStep.getStructure());
        String defaultOutsideSCName = dbfr.getOrigSpeciesContextName(dbfr.getFluxIndexOutside());
        for (int i = 0; i < rpArr.length; i += 1) {
            if (rpArr[i].getSpeciesContext().getName().equals(defaultOutsideSCName)) {
                if (!rpArr[i].getStructure().equals(outsideStruct)) {
                    dbfr.swapFluxSCNames();
                }
                break;
            }
        }
    }
    return dbfr;
}

Example 4 with Reactant

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

the class ReactionPropertiesPanel method initKineticChoices.

private void initKineticChoices() {
    KineticsDescription[] kineticTypes = reactionStep == null || reactionStep instanceof SimpleReaction ? Simple_Reaction_Kinetic_Types : Flux_Reaction_KineticTypes;
    javax.swing.DefaultComboBoxModel model = new DefaultComboBoxModel();
    for (int i = 0; i < kineticTypes.length; i++) {
        if (!(kineticTypes[i].equals(KineticsDescription.Macroscopic_irreversible) || kineticTypes[i].equals(KineticsDescription.Microscopic_irreversible))) {
            model.addElement(kineticTypes[i]);
        } else // macroscopic/microscopic irreversible
        {
            // reactions on membrane in a 3D geometry
            if (reactionStep != null && reactionStep.getStructure() != null && reactionStep.getStructure() instanceof Membrane) {
                // check if reactants are all on membrane and calculate sum of reactants' stoichiometry
                ReactionParticipant[] rps = reactionStep.getReactionParticipants();
                int order = 0;
                boolean bAllMembraneReactants = true;
                for (ReactionParticipant rp : rps) {
                    if (rp instanceof Reactant) {
                        if (!(rp.getStructure() instanceof Membrane)) {
                            bAllMembraneReactants = false;
                            break;
                        }
                        order += rp.getStoichiometry();
                    }
                }
                // add only if 2nd order membrane reaction
                if (order == 2 && bAllMembraneReactants && !reactionStep.hasCatalyst()) {
                    model.addElement(kineticTypes[i]);
                }
            }
        }
    }
    getKineticsTypeComboBox().setModel(model);
    return;
}

Example 5 with Reactant

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

the class BioModelEditor method setRightBottomPanelOnSelection.

@Override
protected void setRightBottomPanelOnSelection(Object[] selections) {
    if (selections == null) {
        return;
    }
    // TODO: here
    JComponent bottomComponent = rightBottomEmptyPanel;
    JComponent annotationComponent = rightBottomEmptyAnnotationsPanel;
    // properties panel
    int destComponentIndex = DocumentEditorTabID.object_properties.ordinal();
    // annotations panel
    int annComponentIndex = DocumentEditorTabID.annotations.ordinal();
    boolean bShowInDatabaseProperties = false;
    boolean bShowPathway = false;
    if (selections.length == 1) {
        annotationComponent = getAnnotationsPanel();
        Object singleSelection = selections[0];
        if (singleSelection instanceof ReactionStep) {
            bottomComponent = getReactionPropertiesPanel();
        } else if (singleSelection instanceof ReactionRule) {
            bottomComponent = getReactionRulePropertiesPanel();
        } else if (singleSelection instanceof SpeciesContext) {
            bottomComponent = getSpeciesPropertiesPanel();
        } else if (singleSelection instanceof MolecularType) {
            bottomComponent = getMolecularTypePropertiesPanel();
        } else if (singleSelection instanceof RbmObservable) {
            bottomComponent = getObservablePropertiesPanel();
        } else if (singleSelection instanceof Structure) {
            bottomComponent = getStructurePropertiesPanel();
            getStructurePropertiesPanel().setModel(bioModel.getModel());
        } else if (singleSelection instanceof Parameter) {
            bottomComponent = getParameterPropertiesPanel();
        } else if (singleSelection instanceof SimulationContext) {
            bottomComponent = getApplicationPropertiesPanel();
        } else if (singleSelection instanceof ParameterEstimationTask) {
            bottomComponent = parameterEstimationTaskPropertiesPanel;
        } else if (singleSelection instanceof Product || singleSelection instanceof Reactant) {
            bottomComponent = getReactionParticipantPropertiesPanel();
        } else if (singleSelection instanceof BioModelNode.PublicationInfoNode) {
            bShowInDatabaseProperties = true;
            bottomComponent = bioModelMetaDataPanel;
        } else if (singleSelection instanceof BioModelInfo) {
            bShowInDatabaseProperties = true;
            bottomComponent = bioModelMetaDataPanel;
        } else if (singleSelection instanceof MathModelInfo) {
            bShowInDatabaseProperties = true;
            bottomComponent = mathModelMetaDataPanel;
        } else if (singleSelection instanceof GeometryInfo) {
            bShowInDatabaseProperties = true;
            bottomComponent = geometryMetaDataPanel;
        } else if (singleSelection instanceof SpeciesContextSpec) {
            bottomComponent = getSpeciesContextSpecPanel();
        } else if (singleSelection instanceof ReactionSpec) {
            bottomComponent = getKineticsTypeTemplatePanel();
        } else if (singleSelection instanceof ReactionRuleSpec) {
            // 
            bottomComponent = getReactionRuleSpecPropertiesPanel();
        } else if (singleSelection instanceof BioModelsNetModelInfo) {
            bShowInDatabaseProperties = true;
            bottomComponent = getBioModelsNetPropertiesPanel();
        } else if (singleSelection instanceof Simulation) {
            bottomComponent = getSimulationSummaryPanel();
        } else if (singleSelection instanceof DataSymbol) {
            bottomComponent = getDataSymbolsSpecPanel();
        } else if (singleSelection instanceof BioEvent) {
            bottomComponent = getEventPanel();
        } else if (singleSelection instanceof SpatialObject) {
            bottomComponent = getSpatialObjectPropertyPanel();
        } else if (singleSelection instanceof SpatialProcess) {
            bottomComponent = getSpatialProcessPropertyPanel();
        } else if (singleSelection instanceof BioPaxObject) {
            bottomComponent = bioPaxObjectPropertiesPanel;
        } else if (singleSelection instanceof BioModel) {
            // only contains Notes, is displayed in the Object Properties Panel
            bottomComponent = bioModelEditorAnnotationPanel;
        } else if (singleSelection instanceof VCMetaData) {
            bottomComponent = bioModelEditorAnnotationPanel;
        } else if (singleSelection instanceof PathwayData) {
            bShowPathway = true;
            bottomComponent = getBioModelEditorPathwayPanel();
        } else if (singleSelection instanceof Model) {
        } else if (singleSelection instanceof RuleParticipantSignature) {
            bottomComponent = getReactionRuleParticipantSignaturePropertiesPanel();
        } else if (singleSelection instanceof CSGObject) {
            bottomComponent = csgObjectPropertiesPanel;
            csgObjectPropertiesPanel.setSimulationContext(getSelectedSimulationContext());
        } else if (singleSelection instanceof DocumentEditorTreeFolderNode) {
            DocumentEditorTreeFolderClass folderClass = ((DocumentEditorTreeFolderNode) singleSelection).getFolderClass();
            if ((folderClass == DocumentEditorTreeFolderClass.REACTIONS_NODE) && !(singleSelection instanceof ReactionRule)) {
                bottomComponent = getReactionPropertiesPanel();
            } else if ((folderClass == DocumentEditorTreeFolderClass.REACTIONS_NODE) && (singleSelection instanceof ReactionRule)) {
                bottomComponent = getReactionRulePropertiesPanel();
            } else if (folderClass == DocumentEditorTreeFolderClass.STRUCTURES_NODE) {
                bottomComponent = getStructurePropertiesPanel();
            } else if (folderClass == DocumentEditorTreeFolderClass.SPECIES_NODE) {
                bottomComponent = getSpeciesPropertiesPanel();
            } else if (folderClass == DocumentEditorTreeFolderClass.MOLECULAR_TYPES_NODE) {
                bottomComponent = getMolecularTypePropertiesPanel();
            } else if (folderClass == DocumentEditorTreeFolderClass.OBSERVABLES_NODE) {
                bottomComponent = getObservablePropertiesPanel();
            } else if (folderClass == DocumentEditorTreeFolderClass.APPLICATIONS_NODE) {
                bottomComponent = getApplicationsPropertiesPanel();
                getApplicationsPropertiesPanel().setBioModel(bioModel);
            } else if (folderClass == DocumentEditorTreeFolderClass.PARAMETER_ESTIMATION_NODE) {
                bottomComponent = parameterEstimationTaskPropertiesPanel;
            }
        } else if (singleSelection instanceof SelectionManager.AnnotationNavigator) {
            Object entity = ((SelectionManager.AnnotationNavigator) singleSelection).getEntity();
            if (entity instanceof ReactionStep) {
                bottomComponent = getReactionPropertiesPanel();
            } else if (entity instanceof SpeciesContext) {
                bottomComponent = getSpeciesPropertiesPanel();
            } else if (entity instanceof Structure) {
                // Observables. MolecularType, Structures
                bottomComponent = getStructurePropertiesPanel();
            } else if (entity instanceof MolecularType) {
                bottomComponent = getMolecularTypePropertiesPanel();
            } else if (entity instanceof RbmObservable) {
                bottomComponent = getObservablePropertiesPanel();
            } else {
                bottomComponent = bioModelEditorAnnotationPanel;
            }
        }
    }
    if (bShowPathway) {
        int numTabs = rightBottomTabbedPane.getTabCount();
        for (destComponentIndex = 0; destComponentIndex < numTabs; destComponentIndex++) {
            Component current = rightBottomTabbedPane.getComponentAt(destComponentIndex);
            if (current == bottomComponent) {
                break;
            }
        }
        String tabTitle = "Pathway Preview";
        if (rightBottomTabbedPane.getTabCount() == destComponentIndex) {
            rightBottomTabbedPane.addTab(tabTitle, new TabCloseIcon(), bottomComponent);
        }
    } else if (bShowInDatabaseProperties) {
        for (destComponentIndex = 0; destComponentIndex < rightBottomTabbedPane.getTabCount(); destComponentIndex++) {
            Component c = rightBottomTabbedPane.getComponentAt(destComponentIndex);
            if (c == bioModelMetaDataPanel || c == mathModelMetaDataPanel || c == geometryMetaDataPanel || c == getBioModelsNetPropertiesPanel()) {
                break;
            }
        }
        if (rightBottomTabbedPane.getTabCount() == destComponentIndex) {
            rightBottomTabbedPane.addTab(DATABASE_PROPERTIES_TAB_TITLE, new TabCloseIcon(), bottomComponent);
        }
    }
    if (rightBottomTabbedPane.getComponentAt(destComponentIndex) != bottomComponent) {
        bottomComponent.setBorder(GuiConstants.TAB_PANEL_BORDER);
        annotationComponent.setBorder(GuiConstants.TAB_PANEL_BORDER);
        rightBottomTabbedPane.setComponentAt(destComponentIndex, bottomComponent);
        rightBottomTabbedPane.setComponentAt(annComponentIndex, annotationComponent);
        rightSplitPane.repaint();
    }
    Component selectedComponent = rightBottomTabbedPane.getSelectedComponent();
    if (selections.length == 1 && selections[0] instanceof BioModel && bottomComponent instanceof BioModelEditorAnnotationPanel) {
        // if the biomodel name is selected in the upper left tree, we select the Annotations tab
        rightBottomTabbedPane.setSelectedComponent(annotationComponent);
    } else if (selections.length == 1 && selections[0] instanceof SelectionManager.AnnotationNavigator && selections[0] instanceof SelectionManager.AnnotationNavigator) {
        // we want to navigate to the AnnotationPanel
        rightBottomTabbedPane.setSelectedComponent(annotationComponent);
    // } else if(selections.length == 1 && selections[0] instanceof SelectionManager.AnnotationNavigator && bottomComponent instanceof BioModelEditorAnnotationPanel) {
    // // we want to navigate to the AnnotationPanel (old way)
    // rightBottomTabbedPane.setSelectedComponent(annotationComponent);
    } else if (selectedComponent != bottomComponent) /* && rightBottomTabbedPane.getSelectedComponent() != annotationComponent */
    {
        rightBottomTabbedPane.setSelectedComponent(bottomComponent);
    }
}