package ext.edu.ucsf.rbvi.strucviz2; import java.awt.Color; import java.io.File; import java.io.IOException; import java.util.ArrayList; import java.util.Collection; import java.util.HashMap; import java.util.List; import java.util.Map; import org.slf4j.Logger; import org.slf4j.LoggerFactory; import ext.edu.ucsf.rbvi.strucviz2.StructureManager.ModelType; import ext.edu.ucsf.rbvi.strucviz2.port.ListenerThreads; /** * This object maintains the Chimera communication information. */ public class ChimeraManager { static private Process chimera; static private ListenerThreads chimeraListenerThreads; static private Map currentModelsMap; private static Logger logger = LoggerFactory .getLogger(ext.edu.ucsf.rbvi.strucviz2.ChimeraManager.class); private StructureManager structureManager; public ChimeraManager(StructureManager structureManager) { this.structureManager = structureManager; chimera = null; chimeraListenerThreads = null; currentModelsMap = new HashMap(); } public List getChimeraModels(String modelName) { List models = getChimeraModels(modelName, ModelType.PDB_MODEL); models.addAll(getChimeraModels(modelName, ModelType.SMILES)); return models; } public List getChimeraModels(String modelName, ModelType modelType) { List models = new ArrayList(); for (ChimeraModel model : currentModelsMap.values()) { if (modelName.equals(model.getModelName()) && modelType.equals(model.getModelType())) { models.add(model); } } return models; } public Map> getChimeraModelsMap() { Map> models = new HashMap>(); for (ChimeraModel model : currentModelsMap.values()) { String modelName = model.getModelName(); if (!models.containsKey(modelName)) { models.put(modelName, new ArrayList()); } if (!models.get(modelName).contains(model)) { models.get(modelName).add(model); } } return models; } public ChimeraModel getChimeraModel(Integer modelNumber, Integer subModelNumber) { Integer key = ChimUtils.makeModelKey(modelNumber, subModelNumber); if (currentModelsMap.containsKey(key)) { return currentModelsMap.get(key); } return null; } public ChimeraModel getChimeraModel() { return currentModelsMap.values().iterator().next(); } public Collection getChimeraModels() { // this method is invoked by the model navigator dialog return currentModelsMap.values(); } public int getChimeraModelsCount(boolean smiles) { // this method is invokes by the model navigator dialog int counter = currentModelsMap.size(); if (smiles) { return counter; } for (ChimeraModel model : currentModelsMap.values()) { if (model.getModelType() == ModelType.SMILES) { counter--; } } return counter; } public boolean hasChimeraModel(Integer modelNubmer) { return hasChimeraModel(modelNubmer, 0); } public boolean hasChimeraModel(Integer modelNubmer, Integer subModelNumber) { return currentModelsMap.containsKey(ChimUtils.makeModelKey(modelNubmer, subModelNumber)); } public void addChimeraModel(Integer modelNumber, Integer subModelNumber, ChimeraModel model) { currentModelsMap.put( ChimUtils.makeModelKey(modelNumber, subModelNumber), model); } public void removeChimeraModel(Integer modelNumber, Integer subModelNumber) { int modelKey = ChimUtils.makeModelKey(modelNumber, subModelNumber); if (currentModelsMap.containsKey(modelKey)) { currentModelsMap.remove(modelKey); } } public List openModel(String modelPath, ModelType type) { logger.info("chimera open " + modelPath); stopListening(); List response = null; // TODO: [Optional] Handle modbase models if (type == ModelType.MODBASE_MODEL) { response = sendChimeraCommand("open modbase:" + modelPath, true); // } else if (type == ModelType.SMILES) { // response = sendChimeraCommand("open smiles:" + modelName, true); // modelName = "smiles:" + modelName; } else { response = sendChimeraCommand("open " + modelPath, true); } if (response == null) { // something went wrong logger.warn("Could not open " + modelPath); return null; } List models = new ArrayList(); int[] modelNumbers = null; if (type == ModelType.PDB_MODEL) { for (String line : response) { if (line.startsWith("#")) { modelNumbers = ChimUtils.parseOpenedModelNumber(line); if (modelNumbers != null) { int modelNumber = ChimUtils.makeModelKey(modelNumbers[0], modelNumbers[1]); if (currentModelsMap.containsKey(modelNumber)) { continue; } String modelName = modelPath; // TODO: [Optional] Convert path to name in a better way if (modelPath.lastIndexOf(File.separator) > 0) { modelName = modelPath.substring(modelPath .lastIndexOf(File.separator) + 1); } else if (modelPath.lastIndexOf("/") > 0) { modelName = modelPath .substring(modelPath.lastIndexOf("/") + 1); } ChimeraModel newModel = new ChimeraModel(modelName, type, modelNumbers[0], modelNumbers[1]); currentModelsMap.put(modelNumber, newModel); models.add(newModel); modelNumbers = null; } } } } else { // TODO: [Optional] Open smiles from file would fail. Do we need it? // If parsing fails, iterate over all open models to get the right one List openModels = getModelList(); for (ChimeraModel openModel : openModels) { String openModelName = openModel.getModelName(); if (openModelName.endsWith("...")) { openModelName = openModelName.substring(0, openModelName.length() - 3); } if (modelPath.startsWith(openModelName)) { openModel.setModelName(modelPath); int modelNumber = ChimUtils .makeModelKey(openModel.getModelNumber(), openModel.getSubModelNumber()); if (!currentModelsMap.containsKey(modelNumber)) { currentModelsMap.put(modelNumber, openModel); models.add(openModel); } } } } // assign color and residues to open models for (ChimeraModel newModel : models) { // get model color Color modelColor = getModelColor(newModel); if (modelColor != null) { newModel.setModelColor(modelColor); } // Get our properties (default color scheme, etc.) // Make the molecule look decent // chimeraSend("repr stick "+newModel.toSpec()); // Create the information we need for the navigator if (type != ModelType.SMILES) { addResidues(newModel); } } sendChimeraCommand("focus", false); startListening(); return models; } public void closeModel(ChimeraModel model) { // int model = structure.modelNumber(); // int subModel = structure.subModelNumber(); // Integer modelKey = makeModelKey(model, subModel); stopListening(); logger.info("chimera close model " + model.getModelName()); if (currentModelsMap.containsKey(ChimUtils.makeModelKey( model.getModelNumber(), model.getSubModelNumber()))) { sendChimeraCommand("close " + model.toSpec(), false); // currentModelNamesMap.remove(model.getModelName()); currentModelsMap.remove(ChimUtils.makeModelKey( model.getModelNumber(), model.getSubModelNumber())); // selectionList.remove(chimeraModel); } else { logger.warn("Could not find model " + model.getModelName() + " to close."); } startListening(); } public void startListening() { sendChimeraCommand("listen start models; listen start select", false); } public void stopListening() { sendChimeraCommand("listen stop models; listen stop select", false); } /** * Select something in Chimera * * @param command * the selection command to pass to Chimera */ public void select(String command) { sendChimeraCommand("listen stop select; " + command + "; listen start select", false); } public void focus() { sendChimeraCommand("focus", false); } public void clearOnChimeraExit() { chimera = null; currentModelsMap.clear(); chimeraListenerThreads = null; structureManager.clearOnChimeraExit(); } public void exitChimera() { if (isChimeraLaunched() && chimera != null) { sendChimeraCommand("stop really", false); try { chimera.destroy(); } catch (Exception ex) { // ignore } } clearOnChimeraExit(); } public Map getSelectedModels() { Map selectedModelsMap = new HashMap(); List chimeraReply = sendChimeraCommand( "list selection level molecule", true); if (chimeraReply != null) { for (String modelLine : chimeraReply) { ChimeraModel chimeraModel = new ChimeraModel(modelLine); Integer modelKey = ChimUtils.makeModelKey( chimeraModel.getModelNumber(), chimeraModel.getSubModelNumber()); selectedModelsMap.put(modelKey, chimeraModel); } } return selectedModelsMap; } public List getSelectedResidueSpecs() { List selectedResidues = new ArrayList(); List chimeraReply = sendChimeraCommand( "list selection level residue", true); if (chimeraReply != null) { for (String inputLine : chimeraReply) { String[] inputLineParts = inputLine.split("\\s+"); if (inputLineParts.length == 5) { selectedResidues.add(inputLineParts[2]); } } } return selectedResidues; } public void getSelectedResidues( Map selectedModelsMap) { List chimeraReply = sendChimeraCommand( "list selection level residue", true); if (chimeraReply != null) { for (String inputLine : chimeraReply) { ChimeraResidue r = new ChimeraResidue(inputLine); Integer modelKey = ChimUtils.makeModelKey(r.getModelNumber(), r.getSubModelNumber()); if (selectedModelsMap.containsKey(modelKey)) { ChimeraModel model = selectedModelsMap.get(modelKey); model.addResidue(r); } } } } /** * Return the list of ChimeraModels currently open. Warning: if smiles model * name too long, only part of it with "..." is printed. * * * @return List of ChimeraModel's */ // TODO: [Optional] Handle smiles names in a better way in Chimera? public List getModelList() { List modelList = new ArrayList(); List list = sendChimeraCommand("list models type molecule", true); if (list != null) { for (String modelLine : list) { ChimeraModel chimeraModel = new ChimeraModel(modelLine); modelList.add(chimeraModel); } } return modelList; } /** * Return the list of depiction presets available from within Chimera. Chimera * will return the list as a series of lines with the format: Preset type * number "description" * * @return list of presets */ public List getPresets() { ArrayList presetList = new ArrayList(); List output = sendChimeraCommand("preset list", true); if (output != null) { for (String preset : output) { preset = preset.substring(7); // Skip over the "Preset" preset = preset.replaceFirst("\"", "("); preset = preset.replaceFirst("\"", ")"); // string now looks like: type number (description) presetList.add(preset); } } return presetList; } public boolean isChimeraLaunched() { // TODO: [Optional] What is the best way to test if chimera is launched? // sendChimeraCommand("test", true) !=null if (chimera != null) { return true; } return false; } public boolean launchChimera(List chimeraPaths) { // Do nothing if Chimera is already launched if (isChimeraLaunched()) { return true; } // Try to launch Chimera (eventually using one of the possible paths) String error = "Error message: "; String workingPath = ""; // iterate over possible paths for starting Chimera for (String chimeraPath : chimeraPaths) { File path = new File(chimeraPath); if (!path.canExecute()) { error += "File '" + path + "' does not exist.\n"; continue; } try { List args = new ArrayList(); args.add(chimeraPath); args.add("--start"); args.add("ReadStdin"); ProcessBuilder pb = new ProcessBuilder(args); chimera = pb.start(); error = ""; workingPath = chimeraPath; logger.info("Strarting " + chimeraPath); break; } catch (Exception e) { // Chimera could not be started error += e.getMessage(); } } // If no error, then Chimera was launched successfully if (error.length() == 0) { // Initialize the listener threads chimeraListenerThreads = new ListenerThreads(chimera, structureManager); chimeraListenerThreads.start(); // structureManager.initChimTable(); structureManager.setChimeraPathProperty(workingPath); // TODO: [Optional] Check Chimera version and show a warning if below 1.8 // Ask Chimera to give us updates startListening(); return true; } // Tell the user that Chimera could not be started because of an error logger.warn(error); return false; } /** * Determine the color that Chimera is using for this model. * * @param model * the ChimeraModel we want to get the Color for * @return the default model Color for this model in Chimera */ public Color getModelColor(ChimeraModel model) { List colorLines = sendChimeraCommand( "list model spec " + model.toSpec() + " attribute color", true); if (colorLines == null || colorLines.size() == 0) { return null; } return ChimUtils.parseModelColor((String) colorLines.get(0)); } /** * * Get information about the residues associated with a model. This uses the * Chimera listr command. We don't return the resulting residues, but we add * the residues to the model. * * @param model * the ChimeraModel to get residue information for * */ public void addResidues(ChimeraModel model) { int modelNumber = model.getModelNumber(); int subModelNumber = model.getSubModelNumber(); // Get the list -- it will be in the reply log List reply = sendChimeraCommand( "list residues spec " + model.toSpec(), true); if (reply == null) { return; } for (String inputLine : reply) { ChimeraResidue r = new ChimeraResidue(inputLine); if (r.getModelNumber() == modelNumber || r.getSubModelNumber() == subModelNumber) { model.addResidue(r); } } } public List getAttrList() { List attributes = new ArrayList(); final List reply = sendChimeraCommand("list resattr", true); if (reply != null) { for (String inputLine : reply) { String[] lineParts = inputLine.split("\\s"); if (lineParts.length == 2 && lineParts[0].equals("resattr")) { attributes.add(lineParts[1]); } } } return attributes; } public Map getAttrValues(String aCommand, ChimeraModel model) { Map values = new HashMap(); final List reply = sendChimeraCommand("list residue spec " + model.toSpec() + " attribute " + aCommand, true); if (reply != null) { for (String inputLine : reply) { String[] lineParts = inputLine.split("\\s"); if (lineParts.length == 5) { ChimeraResidue residue = ChimUtils .getResidue(lineParts[2], model); String value = lineParts[4]; if (residue != null) { if (value.equals("None")) { continue; } if (value.equals("True") || value.equals("False")) { values.put(residue, Boolean.valueOf(value)); continue; } try { Double doubleValue = Double.valueOf(value); values.put(residue, doubleValue); } catch (NumberFormatException ex) { values.put(residue, value); } } } } } return values; } /** * Send a command to Chimera. * * @param command * Command string to be send. * @param reply * Flag indicating whether the method should return the reply from * Chimera or not. * @return List of Strings corresponding to the lines in the Chimera reply or * null. */ public List sendChimeraCommand(String command, boolean reply) { if (!isChimeraLaunched()) { return null; } chimeraListenerThreads.clearResponse(command); String text = command.concat("\n"); // System.out.println("send command to chimera: " + text); try { // send the command chimera.getOutputStream().write(text.getBytes()); chimera.getOutputStream().flush(); } catch (IOException e) { // logger.info("Unable to execute command: " + text); // logger.info("Exiting..."); logger.warn("Unable to execute command: " + text); logger.warn("Exiting..."); clearOnChimeraExit(); return null; } if (!reply) { return null; } return chimeraListenerThreads.getResponse(command); } public StructureManager getStructureManager() { return structureManager; } }