Examples with MolecularTypePattern org.vcell.model.rbm.MolecularTypePattern used on opensource projects

Example 11 with MolecularTypePattern

use of org.vcell.model.rbm.MolecularTypePattern in project vcell by virtualcell.

the class ObservablePropertiesPanel method initialize.

private void initialize() {
    observableTree = new BioModelNodeEditableTree();
    observableTreeModel = new ObservableTreeModel(observableTree);
    observableTree.setModel(observableTreeModel);
    setLayout(new GridBagLayout());
    // --------------------------------------------------------------------------------------------------------
    splitPaneHorizontal.setOneTouchExpandable(true);
    splitPaneHorizontal.setDividerLocation(120);
    splitPaneHorizontal.setResizeWeight(0.1);
    Border border = BorderFactory.createLineBorder(Color.gray);
    Border loweredEtchedBorder = BorderFactory.createEtchedBorder(EtchedBorder.LOWERED);
    Border loweredBevelBorder = BorderFactory.createLoweredBevelBorder();
    TitledBorder annotationBorder = BorderFactory.createTitledBorder(loweredEtchedBorder, " Annotation ");
    annotationBorder.setTitleJustification(TitledBorder.LEFT);
    annotationBorder.setTitlePosition(TitledBorder.TOP);
    annotationBorder.setTitleFont(getFont().deriveFont(Font.BOLD));
    shapePanel = new LargeShapePanel() {

        @Override
        public void paintComponent(Graphics g) {
            super.paintComponent(g);
            for (SpeciesPatternLargeShape sps : spsList) {
                if (sps == null) {
                    continue;
                }
                sps.paintSelf(g);
            }
        }

        @Override
        public DisplayMode getDisplayMode() {
            return DisplayMode.other;
        }

        @Override
        public RuleAnalysisChanged hasStateChanged(String reactionRuleName, MolecularComponentPattern molecularComponentPattern) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleAnalysisChanged hasStateChanged(MolecularComponentPattern molecularComponentPattern) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleAnalysisChanged hasBondChanged(String reactionRuleName, MolecularComponentPattern molecularComponentPattern) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleAnalysisChanged hasBondChanged(MolecularComponentPattern molecularComponentPattern) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleAnalysisChanged hasNoMatch(String reactionRuleName, MolecularTypePattern mtp) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleAnalysisChanged hasNoMatch(MolecularTypePattern molecularTypePattern) {
            return RuleAnalysisChanged.UNCHANGED;
        }

        @Override
        public RuleParticipantSignature getSignature() {
            return null;
        }

        @Override
        public GroupingCriteria getCriteria() {
            return null;
        }

        @Override
        public boolean isViewSingleRow() {
            return true;
        }
    };
    shapePanel.setBorder(border);
    shapePanel.setBackground(Color.white);
    shapePanel.setLayout(null);
    shapePanel.setZoomFactor(-1);
    shapePanel.setEditable(true);
    shapePanel.setShowMoleculeColor(true);
    shapePanel.setShowNonTrivialOnly(true);
    shapePanel.addMouseListener(new MouseAdapter() {

        @Override
        public void mouseClicked(MouseEvent e) {
            super.mouseClicked(e);
            if (e.getButton() == 1) {
                // left click selects the object (we highlight it)
                Point whereClicked = e.getPoint();
                PointLocationInShapeContext locationContext = new PointLocationInShapeContext(whereClicked);
                manageMouseActivity(locationContext);
            } else if (e.getButton() == 3) {
                // right click invokes popup menu (only if the object is highlighted)
                Point whereClicked = e.getPoint();
                PointLocationInShapeContext locationContext = new PointLocationInShapeContext(whereClicked);
                manageMouseActivity(locationContext);
                if (locationContext.getDeepestShape() != null && !locationContext.getDeepestShape().isHighlighted()) {
                // TODO: (maybe) add code here to highlight the shape if it's not highlighted already but don't show the menu
                // return;
                }
                showPopupMenu(e, locationContext);
            }
        }

        private void manageMouseActivity(PointLocationInShapeContext locationContext) {
            Graphics g = shapePanel.getGraphics();
            for (SpeciesPatternLargeShape sps : spsList) {
                sps.turnHighlightOffRecursive(g);
            }
            for (SpeciesPatternLargeShape sps : spsList) {
                if (sps.contains(locationContext)) {
                    // check if mouse is inside shape
                    break;
                }
            }
            locationContext.highlightDeepestShape();
            locationContext.paintDeepestShape(g);
        }
    });
    // shapePanel.addMouseListener(eventHandler);		// alternately use this
    shapePanel.addMouseMotionListener(new MouseMotionAdapter() {

        public void mouseMoved(MouseEvent e) {
            Point overWhat = e.getPoint();
            PointLocationInShapeContext locationContext = new PointLocationInShapeContext(overWhat);
            for (SpeciesPatternLargeShape sps : spsList) {
                if (sps.contains(locationContext)) {
                    break;
                }
            }
            HighlightableShapeInterface hsi = locationContext.getDeepestShape();
            if (hsi == null) {
                shapePanel.setToolTipText(null);
            } else {
                shapePanel.setToolTipText("Right click for " + hsi.getDisplayType() + " menus");
            }
            for (SpeciesPatternLargeShape sps : spsList) {
                for (MolecularTypeLargeShape mtls : sps.getMolecularTypeLargeShapes()) {
                    Rectangle r = mtls.getAnchorHotspot();
                    if (r != null && r.contains(overWhat)) {
                        mtls.getMolecularType();
                        shapePanel.setToolTipText(mtls.getAnchorsHTML());
                        break;
                    }
                }
            }
        }
    });
    JPanel optionsPanel = new JPanel();
    // gray options panel
    optionsPanel.setPreferredSize(new Dimension(140, 200));
    optionsPanel.setLayout(new GridBagLayout());
    getZoomSmallerButton().setEnabled(true);
    getZoomLargerButton().setEnabled(true);
    int gridy = 0;
    GridBagConstraints gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.gridwidth = 3;
    // top, left bottom, right
    gbc.insets = new Insets(4, 4, 2, 4);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    gbc.anchor = GridBagConstraints.NORTHWEST;
    optionsPanel.add(getAddSpeciesButton(), gbc);
    ButtonGroup bg = new ButtonGroup();
    bg.add(getSequenceMultimolecularButton());
    bg.add(getSequencePolimerEqualButton());
    bg.add(getSequencePolimerGreaterButton());
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.gridwidth = 2;
    gbc.insets = new Insets(8, 4, 2, 4);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    optionsPanel.add(getSequenceMultimolecularButton(), gbc);
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.insets = new Insets(4, 10, 2, 4);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    JLabel label = new JLabel("Polymer of");
    label.setToolTipText("Compact notation available below for single-Molecule polymers");
    optionsPanel.add(label, gbc);
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.insets = new Insets(2, 4, 1, 2);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    optionsPanel.add(getSequencePolimerEqualButton(), gbc);
    gbc = new GridBagConstraints();
    gbc.gridx = 1;
    gbc.gridy = gridy;
    gbc.gridwidth = 2;
    gbc.insets = new Insets(2, 4, 1, 4);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    optionsPanel.add(getLengthEqualTextField(), gbc);
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.insets = new Insets(1, 4, 4, 2);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    optionsPanel.add(getSequencePolimerGreaterButton(), gbc);
    gbc = new GridBagConstraints();
    gbc.gridx = 1;
    gbc.gridy = gridy;
    gbc.gridwidth = 2;
    gbc.insets = new Insets(1, 4, 4, 4);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    optionsPanel.add(getLengthGreaterTextField(), gbc);
    // --- zoom buttons in their own panel, for alignment ---
    JPanel buttonPanel = new JPanel();
    buttonPanel.setLayout(new GridBagLayout());
    GridBagConstraints gbc2 = new GridBagConstraints();
    gbc2.gridx = 0;
    gbc2.gridy = 0;
    gbc2.insets = new Insets(1, 1, 1, 1);
    gbc2.anchor = GridBagConstraints.WEST;
    buttonPanel.add(getZoomLargerButton(), gbc2);
    gbc2 = new GridBagConstraints();
    gbc2.gridx = 1;
    gbc2.gridy = 0;
    gbc2.insets = new Insets(1, 1, 1, 1);
    gbc2.anchor = GridBagConstraints.WEST;
    buttonPanel.add(getZoomSmallerButton(), gbc2);
    // ---------------------------------------------------
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.anchor = GridBagConstraints.WEST;
    gbc.insets = new Insets(1, 4, 4, 2);
    gbc.fill = GridBagConstraints.HORIZONTAL;
    // zoom buttons panel
    optionsPanel.add(buttonPanel, gbc);
    gridy++;
    gbc = new GridBagConstraints();
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.gridwidth = 3;
    gbc.weightx = 1;
    // fake cell used for filling all the vertical empty space
    gbc.weighty = 1;
    gbc.anchor = GridBagConstraints.WEST;
    gbc.insets = new Insets(2, 1, 2, 10);
    optionsPanel.add(new JLabel(""), gbc);
    // -----------------------------------------------------------------------------------------
    // right bottom panel, contains just the annotation
    JPanel generalPanel = new JPanel();
    generalPanel.setBorder(annotationBorder);
    generalPanel.setLayout(new GridBagLayout());
    gridy = 0;
    annotationTextArea = new javax.swing.JTextArea("", 1, 30);
    annotationTextArea.setLineWrap(true);
    annotationTextArea.setWrapStyleWord(true);
    annotationTextArea.setFont(new Font("monospaced", Font.PLAIN, 11));
    annotationTextArea.setEditable(false);
    javax.swing.JScrollPane jsp = new javax.swing.JScrollPane(annotationTextArea);
    gbc = new java.awt.GridBagConstraints();
    gbc.weightx = 1.0;
    gbc.weighty = 0.1;
    gbc.gridx = 0;
    gbc.gridy = gridy;
    gbc.anchor = GridBagConstraints.LINE_START;
    gbc.fill = java.awt.GridBagConstraints.BOTH;
    gbc.insets = new Insets(4, 4, 4, 4);
    generalPanel.add(jsp, gbc);
    // where we display the shapes
    scrollPane = new JScrollPane(shapePanel);
    scrollPane.setHorizontalScrollBarPolicy(JScrollPane.HORIZONTAL_SCROLLBAR_AS_NEEDED);
    scrollPane.setVerticalScrollBarPolicy(JScrollPane.VERTICAL_SCROLLBAR_AS_NEEDED);
    JPanel containerOfScrollPanel = new JPanel();
    containerOfScrollPanel.setLayout(new BorderLayout());
    containerOfScrollPanel.add(optionsPanel, BorderLayout.WEST);
    containerOfScrollPanel.add(scrollPane, BorderLayout.CENTER);
    splitPaneHorizontal.setTopComponent(containerOfScrollPanel);
    splitPaneHorizontal.setBottomComponent(generalPanel);
    splitPaneHorizontal.setResizeWeight(0.9d);
    splitPaneHorizontal.setDividerLocation(0.8d);
    setName("ObservablePropertiesPanel");
    setLayout(new BorderLayout());
    add(splitPaneHorizontal, BorderLayout.CENTER);
    setBackground(Color.white);
    annotationTextArea.addFocusListener(eventHandler);
    annotationTextArea.addMouseListener(eventHandler);
}

Example 12 with MolecularTypePattern

use of org.vcell.model.rbm.MolecularTypePattern in project vcell by virtualcell.

the class ObservableTableModel method getComparator.

@Override
protected Comparator<RbmObservable> getComparator(final int columnIndex, final boolean ascending) {
    return new Comparator<RbmObservable>() {

        int scale = ascending ? 1 : -1;

        Column col = Column.values()[columnIndex];

        public int compare(RbmObservable o1, RbmObservable o2) {
            switch(col) {
                case name:
                    return scale * o1.getName().compareToIgnoreCase(o2.getName());
                case structure:
                    return scale * o1.getStructure().getName().compareToIgnoreCase(o2.getStructure().getName());
                case species_pattern:
                    return scale * RbmUtils.toBnglString(o1.getSpeciesPattern(0), null, CompartmentMode.hide, 0).compareToIgnoreCase(RbmUtils.toBnglString(o2.getSpeciesPattern(0), null, CompartmentMode.hide, 0));
                case type:
                    return scale * o1.getType().name().compareToIgnoreCase(o2.getType().name());
                case depiction:
                    // the sp list is always allocated even though it may be empty
                    Integer s1 = o1.getSpeciesPatternList().size();
                    Integer s2 = o2.getSpeciesPatternList().size();
                    if (s1 != s2) {
                        // different number of species patterns, sort by number of patterns
                        return scale * s1.compareTo(s2);
                    // this includes the case when one list is empty
                    }
                    if (s1 > 1 && s2 > 1) {
                        // same number of species patterns, more than one - we don't bother to sort
                        return 0;
                    // TODO: add functionality to sort by total number of molecules / sites
                    }
                    // one pattern each, sort by number of molecules, if that equal sort by total number of sites
                    if (s1 == 1 && s2 == 1) {
                        Integer i1 = o1.getSpeciesPattern(0).getMolecularTypePatterns().size();
                        Integer i2 = o2.getSpeciesPattern(0).getMolecularTypePatterns().size();
                        if (scale * i1.compareTo(i2) == 0) {
                            // if same number of molecule we try to sort by number of sites of the mt
                            i1 = 0;
                            i2 = 0;
                            for (MolecularTypePattern mtp : o1.getSpeciesPattern(0).getMolecularTypePatterns()) {
                                i1 += mtp.getMolecularType().getComponentList().size();
                            }
                            for (MolecularTypePattern mtp : o2.getSpeciesPattern(0).getMolecularTypePatterns()) {
                                i2 += mtp.getMolecularType().getComponentList().size();
                            }
                            return scale * i1.compareTo(i2);
                        } else {
                            return scale * i1.compareTo(i2);
                        }
                    }
                    return 0;
                default:
                    return 0;
            }
        }
    };
}

Example 13 with MolecularTypePattern

use of org.vcell.model.rbm.MolecularTypePattern in project vcell by virtualcell.

the class ObservableTreeModel method valueForPathChanged.

@Override
public void valueForPathChanged(TreePath path, Object newValue) {
    Object obj = path.getLastPathComponent();
    if (obj == null || !(obj instanceof BioModelNode)) {
        return;
    }
    BioModelNode selectedNode = (BioModelNode) obj;
    BioModelNode parentNode = (BioModelNode) selectedNode.getParent();
    Object userObject = selectedNode.getUserObject();
    try {
        if (newValue instanceof String) {
            String inputString = (String) newValue;
            if (inputString == null || inputString.length() == 0) {
                return;
            }
            String mangled = TokenMangler.fixTokenStrict(inputString);
            if (!mangled.equals(inputString)) {
                String errMsg = ((Displayable) userObject).getDisplayType() + " '" + inputString + "' not legal identifier, try '" + mangled + "'";
                throw new RuntimeException(errMsg);
            }
            if (userObject instanceof RbmObservable) {
                // TODO: untested!!!
                ((RbmObservable) userObject).setName(inputString);
            }
        } else if (newValue instanceof MolecularComponentPattern) {
            MolecularComponentPattern newMcp = (MolecularComponentPattern) newValue;
            Object parentObject = parentNode == null ? null : parentNode.getUserObject();
            if (parentObject instanceof MolecularTypePattern) {
                MolecularTypePattern mtp = (MolecularTypePattern) parentObject;
                MolecularComponent mc = newMcp.getMolecularComponent();
                MolecularComponentPattern mcp = mtp.getMolecularComponentPattern(mc);
                mcp.setComponentStatePattern(newMcp.getComponentStatePattern());
                BondType bp = mcp.getBondType();
                BondType newbp = newMcp.getBondType();
                mcp.setBondType(newbp);
                // specified -> specified
                if (bp == BondType.Specified && newbp == BondType.Specified) {
                // bond didn't change
                } else if (bp == BondType.Specified && newbp != BondType.Specified) {
                    // specified -> non specified
                    // change the partner to possible
                    mcp.getBond().molecularComponentPattern.setBondType(BondType.Possible);
                    mcp.setBond(null);
                } else if (bp != BondType.Specified && newbp == BondType.Specified) {
                    // non specified -> specified
                    int newBondId = newMcp.getBondId();
                    mcp.setBondId(newBondId);
                    mcp.setBond(newMcp.getBond());
                    mcp.getBond().molecularComponentPattern.setBondId(newBondId);
                    for (SpeciesPattern sp : observable.getSpeciesPatternList()) {
                        sp.resolveBonds();
                    }
                } else {
                }
            }
        }
    } catch (Exception ex) {
        DialogUtils.showErrorDialog(ownerTree, ex.getMessage());
    }
}

Example 14 with MolecularTypePattern

use of org.vcell.model.rbm.MolecularTypePattern in project vcell by virtualcell.

the class RulebasedMathMapping method addSpeciesPatterns.

private HashMap<SpeciesPattern, VolumeParticleSpeciesPattern> addSpeciesPatterns(Domain domain, List<ReactionRule> rrList) throws MathException {
    // Particle Molecular Types
    // 
    Model model = getSimulationContext().getModel();
    List<RbmObservable> observableList = model.getRbmModelContainer().getObservableList();
    List<MolecularType> molecularTypeList = model.getRbmModelContainer().getMolecularTypeList();
    for (MolecularType molecularType : molecularTypeList) {
        ParticleMolecularType particleMolecularType = new ParticleMolecularType(molecularType.getName());
        for (MolecularComponent molecularComponent : molecularType.getComponentList()) {
            String pmcName = molecularComponent.getName();
            String pmcId = particleMolecularType.getName() + "_" + molecularComponent.getName();
            ParticleMolecularComponent particleMolecularComponent = new ParticleMolecularComponent(pmcId, pmcName);
            for (ComponentStateDefinition componentState : molecularComponent.getComponentStateDefinitions()) {
                ParticleComponentStateDefinition pcsd = particleMolecularComponent.getComponentStateDefinition(componentState.getName());
                if (pcsd == null) {
                    particleMolecularComponent.addComponentStateDefinition(new ParticleComponentStateDefinition(componentState.getName()));
                }
            }
            particleMolecularType.addMolecularComponent(particleMolecularComponent);
        }
        if (!molecularType.isAnchorAll()) {
            List<String> anchorList = new ArrayList<>();
            for (Structure struct : molecularType.getAnchors()) {
                anchorList.add(struct.getName());
            }
            particleMolecularType.setAnchorList(anchorList);
        }
        mathDesc.addParticleMolecularType(particleMolecularType);
    }
    // 
    // Assemble list of all Species Patterns (from observables, reaction rules, and seed species).
    // 
    // linked hash set maintains insertion order
    LinkedHashMap<SpeciesPattern, Structure> speciesPatternStructureMap = new LinkedHashMap<SpeciesPattern, Structure>();
    for (RbmObservable observable : observableList) {
        for (SpeciesPattern speciesPattern : observable.getSpeciesPatternList()) {
            speciesPatternStructureMap.put(speciesPattern, observable.getStructure());
        }
    }
    for (ReactionRule reactionRule : rrList) {
        for (ReactantPattern rp : reactionRule.getReactantPatterns()) {
            speciesPatternStructureMap.put(rp.getSpeciesPattern(), rp.getStructure());
        }
        for (ProductPattern pp : reactionRule.getProductPatterns()) {
            speciesPatternStructureMap.put(pp.getSpeciesPattern(), pp.getStructure());
        }
    }
    for (SpeciesContext sc : model.getSpeciesContexts()) {
        if (!sc.hasSpeciesPattern()) {
            continue;
        }
        speciesPatternStructureMap.put(sc.getSpeciesPattern(), sc.getStructure());
    }
    // 
    // add list of unique speciesPatterns
    // 
    HashMap<String, VolumeParticleSpeciesPattern> speciesPatternVCMLMap = new HashMap<String, VolumeParticleSpeciesPattern>();
    HashMap<SpeciesPattern, VolumeParticleSpeciesPattern> speciesPatternMap = new HashMap<SpeciesPattern, VolumeParticleSpeciesPattern>();
    String speciesPatternName = "speciesPattern0";
    for (SpeciesPattern speciesPattern : speciesPatternStructureMap.keySet()) {
        VolumeParticleSpeciesPattern volumeParticleSpeciesPattern = new VolumeParticleSpeciesPattern(speciesPatternName, domain, speciesPatternStructureMap.get(speciesPattern).getName());
        for (MolecularTypePattern molecularTypePattern : speciesPattern.getMolecularTypePatterns()) {
            ParticleMolecularType particleMolecularType = mathDesc.getParticleMolecularType(molecularTypePattern.getMolecularType().getName());
            ParticleMolecularTypePattern particleMolecularTypePattern = new ParticleMolecularTypePattern(particleMolecularType);
            String participantMatchLabel = molecularTypePattern.getParticipantMatchLabel();
            if (molecularTypePattern.getParticipantMatchLabel() != null) {
                particleMolecularTypePattern.setMatchLabel(participantMatchLabel);
            }
            for (MolecularComponentPattern molecularComponentPattern : molecularTypePattern.getComponentPatternList()) {
                MolecularComponent molecularComponent = molecularComponentPattern.getMolecularComponent();
                ParticleMolecularComponent particleMolecularComponent = particleMolecularType.getMolecularComponent(molecularComponent.getName());
                ParticleMolecularComponentPattern particleMolecularComponentPattern = new ParticleMolecularComponentPattern(particleMolecularComponent);
                ComponentStatePattern componentState = molecularComponentPattern.getComponentStatePattern();
                if (componentState != null) {
                    if (componentState.isAny()) {
                        ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern();
                        particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                    } else {
                        String name = componentState.getComponentStateDefinition().getName();
                        ParticleComponentStateDefinition pcsd = particleMolecularComponent.getComponentStateDefinition(name);
                        // ParticleComponentStateDefinition pcsd = new ParticleComponentStateDefinition(componentState.getComponentStateDefinition().getName());
                        // particleMolecularComponent.addComponentStateDefinition(pcsd);
                        ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern(pcsd);
                        particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                    }
                } else {
                    ParticleComponentStatePattern pcsp = new ParticleComponentStatePattern();
                    particleMolecularComponentPattern.setComponentStatePattern(pcsp);
                }
                switch(molecularComponentPattern.getBondType()) {
                    case Specified:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Specified);
                            particleMolecularComponentPattern.setBondId(molecularComponentPattern.getBondId());
                            break;
                        }
                    case Exists:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Exists);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                    case None:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.None);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                    case Possible:
                        {
                            particleMolecularComponentPattern.setBondType(ParticleBondType.Possible);
                            particleMolecularComponentPattern.setBondId(-1);
                            break;
                        }
                }
                particleMolecularTypePattern.addMolecularComponentPattern(particleMolecularComponentPattern);
            }
            volumeParticleSpeciesPattern.addMolecularTypePattern(particleMolecularTypePattern);
        }
        String speciesPatternVCML = volumeParticleSpeciesPattern.getVCML("tempName");
        VolumeParticleSpeciesPattern uniqueVolumeParticleSpeciesPattern = speciesPatternVCMLMap.get(speciesPatternVCML);
        if (uniqueVolumeParticleSpeciesPattern == null) {
            speciesPatternVCMLMap.put(speciesPatternVCML, volumeParticleSpeciesPattern);
            speciesPatternName = TokenMangler.getNextEnumeratedToken(speciesPatternName);
            speciesPatternMap.put(speciesPattern, volumeParticleSpeciesPattern);
        } else {
            speciesPatternMap.put(speciesPattern, uniqueVolumeParticleSpeciesPattern);
        }
    }
    return speciesPatternMap;
}

Example 15 with MolecularTypePattern

use of org.vcell.model.rbm.MolecularTypePattern in project vcell by virtualcell.

the class RulebasedTransformer method transform.

private void transform(SimulationContext originalSimContext, SimulationContext transformedSimulationContext, ArrayList<ModelEntityMapping> entityMappings, MathMappingCallback mathMappingCallback) throws PropertyVetoException {
    Model newModel = transformedSimulationContext.getModel();
    Model originalModel = originalSimContext.getModel();
    ModelEntityMapping em = null;
    // list of rules created from the reactions; we apply the symmetry factor computed by bionetgen only to these
    Set<ReactionRule> fromReactions = new HashSet<>();
    for (SpeciesContext newSpeciesContext : newModel.getSpeciesContexts()) {
        final SpeciesContext originalSpeciesContext = originalModel.getSpeciesContext(newSpeciesContext.getName());
        // map new and old species contexts
        em = new ModelEntityMapping(originalSpeciesContext, newSpeciesContext);
        entityMappings.add(em);
        if (newSpeciesContext.hasSpeciesPattern()) {
            // it's perfect already and can't be improved
            continue;
        }
        try {
            MolecularType newmt = newModel.getRbmModelContainer().createMolecularType();
            newModel.getRbmModelContainer().addMolecularType(newmt, false);
            MolecularTypePattern newmtp_sc = new MolecularTypePattern(newmt);
            SpeciesPattern newsp_sc = new SpeciesPattern();
            newsp_sc.addMolecularTypePattern(newmtp_sc);
            newSpeciesContext.setSpeciesPattern(newsp_sc);
            RbmObservable newo = new RbmObservable(newModel, "O0_" + newmt.getName() + "_tot", newSpeciesContext.getStructure(), RbmObservable.ObservableType.Molecules);
            MolecularTypePattern newmtp_ob = new MolecularTypePattern(newmt);
            SpeciesPattern newsp_ob = new SpeciesPattern();
            newsp_ob.addMolecularTypePattern(newmtp_ob);
            newo.addSpeciesPattern(newsp_ob);
            newModel.getRbmModelContainer().addObservable(newo);
            // map new observable to old species context
            em = new ModelEntityMapping(originalSpeciesContext, newo);
            entityMappings.add(em);
        } catch (ModelException e) {
            e.printStackTrace();
            throw new RuntimeException("unable to transform species context: " + e.getMessage());
        } catch (PropertyVetoException e) {
            // TODO Auto-generated catch block
            e.printStackTrace();
        }
    }
    ReactionSpec[] reactionSpecs = transformedSimulationContext.getReactionContext().getReactionSpecs();
    for (ReactionSpec reactionSpec : reactionSpecs) {
        if (reactionSpec.isExcluded()) {
            // we create rules only from those reactions which are not excluded
            continue;
        }
        ReactionStep rs = reactionSpec.getReactionStep();
        String name = rs.getName();
        String mangled = TokenMangler.fixTokenStrict(name);
        mangled = newModel.getReactionName(mangled);
        Kinetics k = rs.getKinetics();
        if (!(k instanceof MassActionKinetics)) {
            throw new RuntimeException("Only Mass Action Kinetics supported at this time, reaction \"" + rs.getName() + "\" uses kinetic law type \"" + rs.getKinetics().getName() + "\"");
        }
        boolean bReversible = rs.isReversible();
        ReactionRule rr = new ReactionRule(newModel, mangled, rs.getStructure(), bReversible);
        fromReactions.add(rr);
        MassActionKinetics massActionKinetics = (MassActionKinetics) k;
        List<Reactant> rList = rs.getReactants();
        List<Product> pList = rs.getProducts();
        // counting the stoichiometry - 2A+B means 3 reactants
        int numReactants = 0;
        for (Reactant r : rList) {
            numReactants += r.getStoichiometry();
            if (numReactants > 2) {
                String message = "NFSim doesn't support more than 2 reactants within a reaction: " + name;
                throw new RuntimeException(message);
            }
        }
        int numProducts = 0;
        for (Product p : pList) {
            numProducts += p.getStoichiometry();
            if (bReversible && numProducts > 2) {
                String message = "NFSim doesn't support more than 2 products within a reversible reaction: " + name;
                throw new RuntimeException(message);
            }
        }
        RateLawType rateLawType = RateLawType.MassAction;
        RbmKineticLaw kineticLaw = new RbmKineticLaw(rr, rateLawType);
        try {
            String forwardRateName = massActionKinetics.getForwardRateParameter().getName();
            Expression forwardRateExp = massActionKinetics.getForwardRateParameter().getExpression();
            String reverseRateName = massActionKinetics.getReverseRateParameter().getName();
            Expression reverseRateExp = massActionKinetics.getReverseRateParameter().getExpression();
            LocalParameter fR = kineticLaw.getLocalParameter(RbmKineticLawParameterType.MassActionForwardRate);
            fR.setName(forwardRateName);
            LocalParameter rR = kineticLaw.getLocalParameter(RbmKineticLawParameterType.MassActionReverseRate);
            rR.setName(reverseRateName);
            if (rs.hasReactant()) {
                kineticLaw.setParameterValue(fR, forwardRateExp, true);
            }
            if (rs.hasProduct()) {
                kineticLaw.setParameterValue(rR, reverseRateExp, true);
            }
            // 
            for (KineticsParameter reaction_p : massActionKinetics.getKineticsParameters()) {
                if (reaction_p.getRole() == Kinetics.ROLE_UserDefined) {
                    LocalParameter rule_p = kineticLaw.getLocalParameter(reaction_p.getName());
                    if (rule_p == null) {
                        // 
                        // after lazy parameter creation we didn't find a user-defined rule parameter with this same name.
                        // 
                        // there must be a global symbol with the same name, that the local reaction parameter has overridden.
                        // 
                        ParameterContext.LocalProxyParameter rule_proxy_parameter = null;
                        for (ProxyParameter proxyParameter : kineticLaw.getProxyParameters()) {
                            if (proxyParameter.getName().equals(reaction_p.getName())) {
                                rule_proxy_parameter = (LocalProxyParameter) proxyParameter;
                            }
                        }
                        if (rule_proxy_parameter != null) {
                            // we want to convert to local
                            boolean bConvertToGlobal = false;
                            kineticLaw.convertParameterType(rule_proxy_parameter, bConvertToGlobal);
                        } else {
                            // could find neither local parameter nor proxy parameter
                            throw new RuntimeException("user defined parameter " + reaction_p.getName() + " from reaction " + rs.getName() + " didn't map to a reactionRule parameter");
                        }
                    } else if (rule_p.getRole() == RbmKineticLawParameterType.UserDefined) {
                        kineticLaw.setParameterValue(rule_p, reaction_p.getExpression(), true);
                        rule_p.setUnitDefinition(reaction_p.getUnitDefinition());
                    } else {
                        throw new RuntimeException("user defined parameter " + reaction_p.getName() + " from reaction " + rs.getName() + " mapped to a reactionRule parameter with unexpected role " + rule_p.getRole().getDescription());
                    }
                }
            }
        } catch (ExpressionException e) {
            e.printStackTrace();
            throw new RuntimeException("Problem attempting to set RbmKineticLaw expression: " + e.getMessage());
        }
        rr.setKineticLaw(kineticLaw);
        KineticsParameter[] kpList = k.getKineticsParameters();
        ModelParameter[] mpList = rs.getModel().getModelParameters();
        ModelParameter mp = rs.getModel().getModelParameter(kpList[0].getName());
        ReactionParticipant[] rpList = rs.getReactionParticipants();
        for (ReactionParticipant p : rpList) {
            if (p instanceof Reactant) {
                int stoichiometry = p.getStoichiometry();
                for (int i = 0; i < stoichiometry; i++) {
                    SpeciesPattern speciesPattern = new SpeciesPattern(rs.getModel(), p.getSpeciesContext().getSpeciesPattern());
                    ReactantPattern reactantPattern = new ReactantPattern(speciesPattern, p.getStructure());
                    rr.addReactant(reactantPattern);
                }
            } else if (p instanceof Product) {
                int stoichiometry = p.getStoichiometry();
                for (int i = 0; i < stoichiometry; i++) {
                    SpeciesPattern speciesPattern = new SpeciesPattern(rs.getModel(), p.getSpeciesContext().getSpeciesPattern());
                    ProductPattern productPattern = new ProductPattern(speciesPattern, p.getStructure());
                    rr.addProduct(productPattern);
                }
            }
        }
        // commented code below is probably obsolete, we verify (above) in the reaction the number of participants,
        // no need to do it again in the corresponding rule
        // if(rr.getReactantPatterns().size() > 2) {
        // String message = "NFSim doesn't support more than 2 reactants within a reaction: " + name;
        // throw new RuntimeException(message);
        // }
        // if(rr.getProductPatterns().size() > 2) {
        // String message = "NFSim doesn't support more than 2 products within a reaction: " + name;
        // throw new RuntimeException(message);
        // }
        newModel.removeReactionStep(rs);
        newModel.getRbmModelContainer().addReactionRule(rr);
    }
    for (ReactionRuleSpec rrs : transformedSimulationContext.getReactionContext().getReactionRuleSpecs()) {
        if (rrs == null) {
            continue;
        }
        ReactionRule rr = rrs.getReactionRule();
        if (rrs.isExcluded()) {
            // delete those rules which are disabled (excluded) in the Specifications / Reaction table
            newModel.getRbmModelContainer().removeReactionRule(rr);
            continue;
        }
    }
    // now that we generated the rules we can delete the reaction steps they're coming from
    for (ReactionStep rs : newModel.getReactionSteps()) {
        newModel.removeReactionStep(rs);
    }
    try {
        // we invoke bngl just for the purpose of generating the xml file, which we'll then use to extract the symmetry factor
        generateNetwork(transformedSimulationContext, fromReactions, mathMappingCallback);
    } catch (ClassNotFoundException | IOException e) {
        // TODO Auto-generated catch block
        e.printStackTrace();
    }
    System.out.println("Finished RuleBased Transformer.");
}