Class | Line # | Actions | ||||
---|---|---|---|---|---|---|
StructureManager | 57 | 141 | 60 | 202 | ||
StructureManager.ModelType | 69 | 0 | 0 | 0 |
1 | /* vim: set ts=2: */ | |
2 | /** | |
3 | * Copyright (c) 2006 The Regents of the University of California. | |
4 | * All rights reserved. | |
5 | * | |
6 | * Redistribution and use in source and binary forms, with or without | |
7 | * modification, are permitted provided that the following conditions | |
8 | * are met: | |
9 | * 1. Redistributions of source code must retain the above copyright | |
10 | * notice, this list of conditions, and the following disclaimer. | |
11 | * 2. Redistributions in binary form must reproduce the above | |
12 | * copyright notice, this list of conditions, and the following | |
13 | * disclaimer in the documentation and/or other materials provided | |
14 | * with the distribution. | |
15 | * 3. Redistributions must acknowledge that this software was | |
16 | * originally developed by the UCSF Computer Graphics Laboratory | |
17 | * under support by the NIH National Center for Research Resources, | |
18 | * grant P41-RR01081. | |
19 | * | |
20 | * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDER "AS IS" AND ANY | |
21 | * EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE | |
22 | * IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR | |
23 | * PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE REGENTS BE LIABLE | |
24 | * FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR | |
25 | * CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT | |
26 | * OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR | |
27 | * BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, | |
28 | * WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE | |
29 | * OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, | |
30 | * EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. | |
31 | * | |
32 | */ | |
33 | package ext.edu.ucsf.rbvi.strucviz2; | |
34 | ||
35 | import jalview.bin.Cache; | |
36 | import jalview.gui.Preferences; | |
37 | ||
38 | import java.io.File; | |
39 | import java.io.IOException; | |
40 | import java.util.ArrayList; | |
41 | import java.util.Arrays; | |
42 | import java.util.Collection; | |
43 | import java.util.HashMap; | |
44 | import java.util.List; | |
45 | import java.util.Map; | |
46 | import java.util.Properties; | |
47 | import java.util.Set; | |
48 | ||
49 | import org.slf4j.Logger; | |
50 | import org.slf4j.LoggerFactory; | |
51 | ||
52 | /** | |
53 | * This object maintains the relationship between Chimera objects and Cytoscape | |
54 | * objects. | |
55 | */ | |
56 | ||
57 | public class StructureManager | |
58 | { | |
59 | static final String[] defaultStructureKeys = { "Structure", "pdb", | |
60 | "pdbFileName", "PDB ID", "structure", "biopax.xref.PDB", "pdb_ids", | |
61 | "ModelName", "ModelNumber" }; | |
62 | ||
63 | static final String[] defaultChemStructKeys = { "Smiles", "smiles", | |
64 | "SMILES" }; | |
65 | ||
66 | static final String[] defaultResidueKeys = { "FunctionalResidues", | |
67 | "ResidueList", "Residues" }; | |
68 | ||
69 | public enum ModelType | |
70 | { | |
71 | PDB_MODEL, MODBASE_MODEL, SMILES | |
72 | }; | |
73 | ||
74 | public static Properties pathProps; | |
75 | ||
76 | private String chimeraCommandAttr = "ChimeraCommand"; | |
77 | ||
78 | private String chimeraOutputTable = "ChimeraTable"; | |
79 | ||
80 | private String chimeraOutputAttr = "ChimeraOutput"; | |
81 | ||
82 | private boolean haveGUI = true; | |
83 | ||
84 | private ChimeraManager chimeraManager = null; | |
85 | ||
86 | static private List<ChimeraStructuralObject> chimSelectionList; | |
87 | ||
88 | private boolean ignoreCySelection = false; | |
89 | ||
90 | private File configurationDirectory = null; | |
91 | ||
92 | private static Logger logger = LoggerFactory | |
93 | .getLogger(ext.edu.ucsf.rbvi.strucviz2.StructureManager.class); | |
94 | ||
95 | 1 | public StructureManager(boolean haveGUI) |
96 | { | |
97 | 1 | this.haveGUI = haveGUI; |
98 | // Create the Chimera interface | |
99 | 1 | chimeraManager = new ChimeraManager(this); |
100 | 1 | chimSelectionList = new ArrayList<>(); |
101 | 1 | pathProps = new Properties(); |
102 | } | |
103 | ||
104 | 0 | public ChimeraManager getChimeraManager() |
105 | { | |
106 | 0 | return chimeraManager; |
107 | } | |
108 | ||
109 | 0 | public boolean openStructures(Collection<List<String>> chimObjNames, |
110 | ModelType type) | |
111 | { | |
112 | // new models | |
113 | 0 | Map<String, List<ChimeraModel>> newModels = new HashMap<>(); |
114 | 0 | if (chimObjNames.size() > 0) |
115 | { | |
116 | 0 | List<String> names = chimObjNames.iterator().next(); |
117 | 0 | if (names == null) |
118 | { | |
119 | 0 | return false; |
120 | } | |
121 | 0 | for (String chimObjName : names) |
122 | { | |
123 | // get or open the corresponding models if they already exist | |
124 | 0 | List<ChimeraModel> currentModels = chimeraManager.getChimeraModels( |
125 | chimObjName, type); | |
126 | 0 | if (currentModels.size() == 0) |
127 | { | |
128 | // open and return models | |
129 | 0 | currentModels = chimeraManager.openModel(chimObjName, type); |
130 | 0 | if (currentModels == null) |
131 | { | |
132 | // failed to open model, continue with next | |
133 | 0 | continue; |
134 | } | |
135 | // if (type == ModelType.SMILES) { | |
136 | // newModels.put("smiles:" + chimObjName, currentModels); | |
137 | // } else { | |
138 | 0 | newModels.put(chimObjName, currentModels); |
139 | // } | |
140 | // for each model | |
141 | 0 | for (ChimeraModel currentModel : currentModels) |
142 | { | |
143 | // if not RIN then associate new model with the Cytoscape | |
144 | // node | |
145 | // if (!currentChimMap.containsKey(currentModel)) { | |
146 | // currentChimMap.put(currentModel, new HashSet<CyIdentifiable>()); | |
147 | // } | |
148 | } | |
149 | } | |
150 | } | |
151 | } | |
152 | else | |
153 | { | |
154 | 0 | return false; |
155 | } | |
156 | // update dialog | |
157 | // if (mnDialog != null) { | |
158 | // mnDialog.modelChanged(); | |
159 | // } | |
160 | // aTask.associate(); | |
161 | 0 | return true; |
162 | ||
163 | } | |
164 | ||
165 | // TODO: [Release] Handle case where one network is associated with two models | |
166 | // that are opened | |
167 | // at the same time | |
168 | /* | |
169 | * public boolean openStructures(CyNetwork network, Map<CyIdentifiable, | |
170 | * List<String>> chimObjNames, ModelType type) { if | |
171 | * (!chimeraManager.isChimeraLaunched() && | |
172 | * !chimeraManager.launchChimera(getChimeraPaths(network))) { | |
173 | * logger.error("Chimera could not be launched."); return false; } else if | |
174 | * (chimObjNames.size() == 0) { return false; } else if (network == null) { | |
175 | * return openStructures(chimObjNames.values(), type); } | |
176 | * | |
177 | * // potential rins Set<CyNetwork> potentialRINs = new HashSet<CyNetwork>(); | |
178 | * // attributes List<String> attrsFound = new ArrayList<String>(); | |
179 | * attrsFound. | |
180 | * addAll(CytoUtils.getMatchingAttributes(network.getDefaultNodeTable(), | |
181 | * getCurrentStructureKeys(network))); | |
182 | * attrsFound.addAll(CytoUtils.getMatchingAttributes | |
183 | * (network.getDefaultNodeTable(), getCurrentChemStructKeys(network))); // new | |
184 | * models Map<String, List<ChimeraModel>> newModels = new HashMap<String, | |
185 | * List<ChimeraModel>>(); // for each node that has an associated structure | |
186 | * for (CyIdentifiable cyObj : chimObjNames.keySet()) { // get possible res | |
187 | * specs List<String> specsFound = null; if (cyObj instanceof CyNode) { | |
188 | * specsFound = ChimUtils.getResidueKeys(network.getDefaultNodeTable(), cyObj, | |
189 | * attrsFound); } // save node to track its selection and mapping to chimera | |
190 | * objects if (!currentCyMap.containsKey(cyObj)) { currentCyMap.put(cyObj, new | |
191 | * HashSet<ChimeraStructuralObject>()); } // save node to network mapping to | |
192 | * keep track of selection events if (!networkMap.containsKey(cyObj)) { | |
193 | * networkMap.put(cyObj, new HashSet<CyNetwork>()); } | |
194 | * networkMap.get(cyObj).add(network); // for each structure that has to be | |
195 | * opened for (String chimObjName : chimObjNames.get(cyObj)) { // get or open | |
196 | * the corresponding models if they already exist List<ChimeraModel> | |
197 | * currentModels = chimeraManager.getChimeraModels(chimObjName, type); if | |
198 | * (currentModels.size() == 0) { // open and return models currentModels = | |
199 | * chimeraManager.openModel(chimObjName, type); if (currentModels == null) { | |
200 | * // failed to open model, continue with next continue; } // if (type == | |
201 | * ModelType.SMILES) { // newModels.put("smiles:" + chimObjName, | |
202 | * currentModels); // } else { newModels.put(chimObjName, currentModels); // } | |
203 | * // for each model for (ChimeraModel currentModel : currentModels) { // | |
204 | * check if it is a RIN boolean foundRIN = false; if | |
205 | * (currentModel.getModelType().equals(ModelType.PDB_MODEL)) { // go through | |
206 | * all node annotations and check if any of them is a residue // or a chain if | |
207 | * (cyObj instanceof CyNode && network.containsNode((CyNode) cyObj) && | |
208 | * specsFound != null && specsFound.size() > 0) { for (String resSpec : | |
209 | * specsFound) { ChimeraStructuralObject res = | |
210 | * ChimUtils.fromAttribute(resSpec, chimeraManager); if (res != null && (res | |
211 | * instanceof ChimeraResidue || res instanceof ChimeraChain)) { // if so, | |
212 | * assume it might be a RIN potentialRINs.add(network); foundRIN = true; | |
213 | * break; } } } else if (cyObj instanceof CyNetwork) { // if cyObj is a | |
214 | * network, check for residue/chain annotations in an // arbitrary node | |
215 | * CyNetwork rinNet = (CyNetwork) cyObj; if (rinNet.getNodeList().size() > 0) | |
216 | * { specsFound = ChimUtils.getResidueKeys( rinNet.getDefaultNodeTable(), | |
217 | * rinNet.getNodeList().get(0), attrsFound); for (String resSpec : specsFound) | |
218 | * { ChimeraStructuralObject res = ChimUtils.fromAttribute( resSpec, | |
219 | * chimeraManager); if (res != null && (res instanceof ChimeraResidue || res | |
220 | * instanceof ChimeraChain)) { potentialRINs.add(network); foundRIN = true; | |
221 | * break; } } } } } if (foundRIN) { continue; } // if not RIN then associate | |
222 | * new model with the Cytoscape // node if | |
223 | * (!currentChimMap.containsKey(currentModel)) { | |
224 | * currentChimMap.put(currentModel, new HashSet<CyIdentifiable>()); } String | |
225 | * cyObjName = network.getRow(cyObj).get(CyNetwork.NAME, String.class); if | |
226 | * (cyObjName != null && cyObjName.endsWith(currentModel.getModelName())) { // | |
227 | * it is a modbase model, associate directly | |
228 | * currentCyMap.get(cyObj).add(currentModel); | |
229 | * currentChimMap.get(currentModel).add(cyObj); | |
230 | * currentModel.addCyObject(cyObj, network); } else if (specsFound != null && | |
231 | * specsFound.size() > 0) { for (String resSpec : specsFound) { | |
232 | * ChimeraStructuralObject specModel = ChimUtils.fromAttribute( resSpec, | |
233 | * chimeraManager); if (specModel == null && | |
234 | * resSpec.equals(currentModel.getModelName())) { specModel = | |
235 | * chimeraManager.getChimeraModel( currentModel.getModelNumber(), | |
236 | * currentModel.getSubModelNumber()); } if (specModel != null && | |
237 | * currentModel.toSpec().equals(specModel.toSpec()) || | |
238 | * currentModel.getModelName().equals("smiles:" + resSpec)) { | |
239 | * currentCyMap.get(cyObj).add(currentModel); | |
240 | * currentChimMap.get(currentModel).add(cyObj); | |
241 | * currentModel.addCyObject(cyObj, network); | |
242 | * currentModel.setFuncResidues(ChimUtils.parseFuncRes( | |
243 | * getResidueList(network, cyObj), chimObjName)); } } } } } } } // networks | |
244 | * that contain nodes associated to newly opened models // this will usually | |
245 | * be of length 1 for (CyNetwork net : potentialRINs) { | |
246 | * addStructureNetwork(net); } // update dialog if (mnDialog != null) { | |
247 | * mnDialog.modelChanged(); } aTask.associate(); return true; } | |
248 | */ | |
249 | 0 | public void closeStructures(Set<String> chimObjNames) |
250 | { | |
251 | // for each cytoscape object and chimera model pair | |
252 | 0 | for (String modelName : chimObjNames) |
253 | { | |
254 | 0 | List<ChimeraModel> models = chimeraManager |
255 | .getChimeraModels(modelName); | |
256 | 0 | for (ChimeraModel model : models) |
257 | { | |
258 | 0 | closeModel(model); |
259 | } | |
260 | } | |
261 | // if (mnDialog != null) { | |
262 | // mnDialog.modelChanged(); | |
263 | // } | |
264 | } | |
265 | ||
266 | // TODO: [Optional] Can we make a screenshot of a single molecule? | |
267 | 0 | public File saveChimeraImage() |
268 | { | |
269 | 0 | File tmpFile = null; |
270 | 0 | try |
271 | { | |
272 | // Create the temp file name | |
273 | 0 | tmpFile = File.createTempFile("structureViz", ".png"); |
274 | 0 | chimeraManager.sendChimeraCommand("set bgTransparency", false); |
275 | 0 | chimeraManager.sendChimeraCommand( |
276 | "copy file " + tmpFile.getAbsolutePath() + " png", true); | |
277 | 0 | chimeraManager.sendChimeraCommand("unset bgTransparency", false); |
278 | } catch (IOException ioe) | |
279 | { | |
280 | // Log error | |
281 | 0 | logger.error("Error writing image", ioe); |
282 | } | |
283 | 0 | return tmpFile; |
284 | } | |
285 | ||
286 | 0 | public void closeModel(ChimeraModel model) |
287 | { | |
288 | // close model in Chimera | |
289 | 0 | chimeraManager.closeModel(model); |
290 | // remove all associations | |
291 | // if (currentChimMap.containsKey(model)) { | |
292 | // for (CyIdentifiable cyObj : model.getCyObjects().keySet()) { | |
293 | // if (cyObj == null) { | |
294 | // continue; | |
295 | // } else if (currentCyMap.containsKey(cyObj)) { | |
296 | // currentCyMap.get(cyObj).remove(model); | |
297 | // } else if (cyObj instanceof CyNetwork) { | |
298 | // for (ChimeraResidue residue : model.getResidues()) { | |
299 | // if (currentChimMap.containsKey(residue)) { | |
300 | // for (CyIdentifiable cyObjRes : currentChimMap.get(residue)) { | |
301 | // if (currentCyMap.containsKey(cyObjRes)) { | |
302 | // currentCyMap.get(cyObjRes).remove(residue); | |
303 | // } | |
304 | // } | |
305 | // currentChimMap.remove(residue); | |
306 | // } | |
307 | // } | |
308 | // } | |
309 | // } | |
310 | // currentChimMap.remove(model); | |
311 | // } | |
312 | } | |
313 | ||
314 | // public void addStructureNetwork(CyNetwork rin) { | |
315 | // if (rin == null) { | |
316 | // return; | |
317 | // } | |
318 | // ChimeraModel model = null; | |
319 | // // the network is not added to the model in the currentChimMap | |
320 | // List<String> attrsFound = | |
321 | // CytoUtils.getMatchingAttributes(rin.getDefaultNodeTable(), | |
322 | // getCurrentStructureKeys(rin)); | |
323 | // for (CyNode node : rin.getNodeList()) { | |
324 | // if (!networkMap.containsKey(node)) { | |
325 | // networkMap.put(node, new HashSet<CyNetwork>()); | |
326 | // } | |
327 | // networkMap.get(node).add(rin); | |
328 | // List<String> specsFound = | |
329 | // ChimUtils.getResidueKeys(rin.getDefaultNodeTable(), node, | |
330 | // attrsFound); | |
331 | // for (String residueSpec : specsFound) { | |
332 | // // if (!rin.getRow(node).isSet(ChimUtils.RESIDUE_ATTR)) { | |
333 | // // continue; | |
334 | // // } | |
335 | // // String residueSpec = rin.getRow(node).get(ChimUtils.RESIDUE_ATTR, | |
336 | // String.class); | |
337 | // ChimeraStructuralObject chimObj = ChimUtils.fromAttribute(residueSpec, | |
338 | // chimeraManager); | |
339 | // // chimObj.getChimeraModel().addCyObject(node, rin); | |
340 | // if (chimObj == null || chimObj instanceof ChimeraModel) { | |
341 | // continue; | |
342 | // } | |
343 | // model = chimObj.getChimeraModel(); | |
344 | // if (!currentCyMap.containsKey(node)) { | |
345 | // currentCyMap.put(node, new HashSet<ChimeraStructuralObject>()); | |
346 | // } | |
347 | // currentCyMap.get(node).add(chimObj); | |
348 | // if (!currentChimMap.containsKey(chimObj)) { | |
349 | // currentChimMap.put(chimObj, new HashSet<CyIdentifiable>()); | |
350 | // } | |
351 | // currentChimMap.get(chimObj).add(node); | |
352 | // } | |
353 | // } | |
354 | // if (model != null) { | |
355 | // model.addCyObject(rin, rin); | |
356 | // if (!currentCyMap.containsKey(rin)) { | |
357 | // currentCyMap.put(rin, new HashSet<ChimeraStructuralObject>()); | |
358 | // } | |
359 | // currentCyMap.get(rin).add(model); | |
360 | // } | |
361 | // } | |
362 | ||
363 | 0 | public void exitChimera() |
364 | { | |
365 | // // exit chimera, invokes clearOnExitChimera | |
366 | // if (mnDialog != null) { | |
367 | // mnDialog.setVisible(false); | |
368 | // mnDialog = null; | |
369 | // } | |
370 | // if (alDialog != null) { | |
371 | // alDialog.setVisible(false); | |
372 | // } | |
373 | 0 | chimeraManager.exitChimera(); |
374 | } | |
375 | ||
376 | // invoked by ChimeraManager whenever Chimera exits | |
377 | 0 | public void clearOnChimeraExit() |
378 | { | |
379 | // // clear structures | |
380 | // currentCyMap.clear(); | |
381 | // currentChimMap.clear(); | |
382 | // networkMap.clear(); | |
383 | 0 | chimSelectionList.clear(); |
384 | // if (chimTable != null) { | |
385 | // ((CyTableManager) | |
386 | // getService(CyTableManager.class)).deleteTable(chimTable.getSUID()); | |
387 | // } | |
388 | // if (mnDialog != null) { | |
389 | // if (mnDialog.isVisible()) { | |
390 | // mnDialog.lostChimera(); | |
391 | // mnDialog.setVisible(false); | |
392 | // } | |
393 | // mnDialog = null; | |
394 | // if (alDialog != null) { | |
395 | // alDialog.setVisible(false); | |
396 | // } | |
397 | // } | |
398 | } | |
399 | ||
400 | // We need to do this in two passes since some parts of a structure might be | |
401 | // selected and some might not. Our selection model (unfortunately) only | |
402 | // tells | |
403 | // us that something has changed, not what... | |
404 | 0 | public void updateCytoscapeSelection() |
405 | { | |
406 | // List<ChimeraStructuralObject> selectedChimObj | |
407 | 0 | ignoreCySelection = true; |
408 | // System.out.println("update Cytoscape selection"); | |
409 | // find all possibly selected Cytoscape objects and unselect them | |
410 | // Set<CyNetwork> networks = new HashSet<CyNetwork>(); | |
411 | // for (CyIdentifiable currentCyObj : currentCyMap.keySet()) { | |
412 | // if (!networkMap.containsKey(currentCyObj)) { | |
413 | // continue; | |
414 | // } | |
415 | // Set<CyNetwork> currentCyNetworks = networkMap.get(currentCyObj); | |
416 | // if (currentCyNetworks == null || currentCyNetworks.size() == 0) { | |
417 | // | |
418 | // continue; | |
419 | // } | |
420 | // for (CyNetwork network : currentCyNetworks) { | |
421 | // if ((currentCyObj instanceof CyNode && network.containsNode((CyNode) | |
422 | // currentCyObj)) | |
423 | // || (currentCyObj instanceof CyEdge && network | |
424 | // .containsEdge((CyEdge) currentCyObj))) { | |
425 | // network.getRow(currentCyObj).set(CyNetwork.SELECTED, false); | |
426 | // networks.add(network); | |
427 | // } | |
428 | // } | |
429 | // } | |
430 | // | |
431 | // // select only those associated with selected Chimera objects | |
432 | // Set<CyIdentifiable> currentCyObjs = new HashSet<CyIdentifiable>(); | |
433 | // for (ChimeraStructuralObject chimObj : chimSelectionList) { | |
434 | // ChimeraModel currentSelModel = chimObj.getChimeraModel(); | |
435 | // if (currentChimMap.containsKey(currentSelModel)) { | |
436 | // currentCyObjs.addAll(currentChimMap.get(currentSelModel)); | |
437 | // } | |
438 | // if (currentChimMap.containsKey(chimObj)) { | |
439 | // currentCyObjs.addAll(currentChimMap.get(chimObj)); | |
440 | // } | |
441 | // // System.out.println(chimObj.toSpec() + ": " + | |
442 | // // currentCyObjs.size()); | |
443 | // } | |
444 | // for (CyIdentifiable cyObj : currentCyObjs) { | |
445 | // // System.out.println(cyObj.toString()); | |
446 | // if (cyObj == null || !networkMap.containsKey(cyObj)) { | |
447 | // continue; | |
448 | // } | |
449 | // Set<CyNetwork> currentCyNetworks = networkMap.get(cyObj); | |
450 | // if (currentCyNetworks == null || currentCyNetworks.size() == 0) { | |
451 | // continue; | |
452 | // } | |
453 | // for (CyNetwork network : currentCyNetworks) { | |
454 | // if ((cyObj instanceof CyNode && network.containsNode((CyNode) cyObj)) | |
455 | // || (cyObj instanceof CyEdge && network.containsEdge((CyEdge) cyObj))) { | |
456 | // network.getRow(cyObj).set(CyNetwork.SELECTED, true); | |
457 | // networks.add(network); | |
458 | // } | |
459 | // } | |
460 | // } | |
461 | // | |
462 | // CyNetworkViewManager cyNetViewManager = (CyNetworkViewManager) | |
463 | // getService(CyNetworkViewManager.class); | |
464 | // // Update network views | |
465 | // for (CyNetwork network : networks) { | |
466 | // Collection<CyNetworkView> views = | |
467 | // cyNetViewManager.getNetworkViews(network); | |
468 | // for (CyNetworkView view : views) { | |
469 | // view.updateView(); | |
470 | // } | |
471 | // } | |
472 | 0 | ignoreCySelection = false; |
473 | } | |
474 | ||
475 | 0 | public void cytoscapeSelectionChanged(Map<Long, Boolean> selectedRows) |
476 | { | |
477 | // if (ignoreCySelection || currentCyMap.size() == 0) { | |
478 | // return; | |
479 | // } | |
480 | // // clearSelectionList(); | |
481 | // // System.out.println("cytoscape selection changed"); | |
482 | // // iterate over all cy objects with associated models | |
483 | // for (CyIdentifiable cyObj : currentCyMap.keySet()) { | |
484 | // if (cyObj instanceof CyNetwork || | |
485 | // !selectedRows.containsKey(cyObj.getSUID())) { | |
486 | // continue; | |
487 | // } | |
488 | // for (ChimeraStructuralObject chimObj : currentCyMap.get(cyObj)) { | |
489 | // if (selectedRows.get(cyObj.getSUID())) { | |
490 | // addChimSelection(chimObj); | |
491 | // if (chimObj instanceof ChimeraResidue) { | |
492 | // if (chimObj.getChimeraModel().isSelected()) { | |
493 | // removeChimSelection(chimObj.getChimeraModel()); | |
494 | // } else if (chimObj.getChimeraModel() | |
495 | // .getChain(((ChimeraResidue) chimObj).getChainId()).isSelected()) { | |
496 | // removeChimSelection(chimObj.getChimeraModel().getChain( | |
497 | // ((ChimeraResidue) chimObj).getChainId())); | |
498 | // } | |
499 | // } | |
500 | // } else { | |
501 | // removeChimSelection(chimObj); | |
502 | // if (chimObj.hasSelectedChildren() && chimObj instanceof ChimeraModel) { | |
503 | // for (ChimeraResidue residue : ((ChimeraModel) chimObj) | |
504 | // .getSelectedResidues()) { | |
505 | // removeChimSelection(residue); | |
506 | // } | |
507 | // } | |
508 | // } | |
509 | // } | |
510 | // } | |
511 | // System.out.println("selection list: " + getChimSelectionCount()); | |
512 | 0 | updateChimeraSelection(); |
513 | 0 | selectionChanged(); |
514 | } | |
515 | ||
516 | // Save models in a HashMap/Set for better performance? | |
517 | 0 | public void updateChimeraSelection() |
518 | { | |
519 | // System.out.println("update Chimera selection"); | |
520 | 0 | String selSpec = ""; |
521 | 0 | for (int i = 0; i < chimSelectionList.size(); i++) |
522 | { | |
523 | 0 | ChimeraStructuralObject nodeInfo = chimSelectionList.get(i); |
524 | // we do not care about the model anymore | |
525 | 0 | selSpec = selSpec.concat(nodeInfo.toSpec()); |
526 | 0 | if (i < chimSelectionList.size() - 1) |
527 | { | |
528 | 0 | selSpec.concat("|"); |
529 | } | |
530 | } | |
531 | 0 | if (selSpec.length() > 0) |
532 | { | |
533 | 0 | chimeraManager.select("sel " + selSpec); |
534 | } | |
535 | else | |
536 | { | |
537 | 0 | chimeraManager.select("~sel"); |
538 | } | |
539 | } | |
540 | ||
541 | /** | |
542 | * This is called by the selectionListener to let us know that the user has | |
543 | * changed their selection in Chimera. We need to go back to Chimera to find | |
544 | * out what is currently selected and update our list. | |
545 | */ | |
546 | 0 | public void chimeraSelectionChanged() |
547 | { | |
548 | // System.out.println("Chimera selection changed"); | |
549 | 0 | clearSelectionList(); |
550 | // Execute the command to get the list of models with selections | |
551 | 0 | Map<Integer, ChimeraModel> selectedModelsMap = chimeraManager |
552 | .getSelectedModels(); | |
553 | // Now get the residue-level data | |
554 | 0 | chimeraManager.getSelectedResidues(selectedModelsMap); |
555 | // Get the selected objects | |
556 | 0 | try |
557 | { | |
558 | 0 | for (ChimeraModel selectedModel : selectedModelsMap.values()) |
559 | { | |
560 | 0 | int modelNumber = selectedModel.getModelNumber(); |
561 | 0 | int subModelNumber = selectedModel.getSubModelNumber(); |
562 | // Get the corresponding "real" model | |
563 | 0 | if (chimeraManager.hasChimeraModel(modelNumber, subModelNumber)) |
564 | { | |
565 | 0 | ChimeraModel dataModel = chimeraManager.getChimeraModel( |
566 | modelNumber, subModelNumber); | |
567 | 0 | if (dataModel.getResidueCount() == selectedModel |
568 | .getResidueCount() | |
569 | || dataModel.getModelType() == StructureManager.ModelType.SMILES) | |
570 | { | |
571 | // Select the entire model | |
572 | 0 | addChimSelection(dataModel); |
573 | // dataModel.setSelected(true); | |
574 | } | |
575 | else | |
576 | { | |
577 | 0 | for (ChimeraChain selectedChain : selectedModel.getChains()) |
578 | { | |
579 | 0 | ChimeraChain dataChain = dataModel.getChain(selectedChain |
580 | .getChainId()); | |
581 | 0 | if (selectedChain.getResidueCount() == dataChain |
582 | .getResidueCount()) | |
583 | { | |
584 | 0 | addChimSelection(dataChain); |
585 | // dataChain.setSelected(true); | |
586 | } | |
587 | // else { | |
588 | // Need to select individual residues | |
589 | 0 | for (ChimeraResidue res : selectedChain.getResidues()) |
590 | { | |
591 | 0 | String residueIndex = res.getIndex(); |
592 | 0 | ChimeraResidue residue = dataChain.getResidue(residueIndex); |
593 | 0 | if (residue == null) |
594 | { | |
595 | 0 | continue; |
596 | } | |
597 | 0 | addChimSelection(residue); |
598 | // residue.setSelected(true); | |
599 | } // resIter.hasNext | |
600 | // } | |
601 | } // chainIter.hasNext() | |
602 | } | |
603 | } | |
604 | } // modelIter.hasNext() | |
605 | } catch (Exception ex) | |
606 | { | |
607 | 0 | logger.warn("Could not update selection", ex); |
608 | } | |
609 | // System.out.println("selection list: " + getChimSelectionCount()); | |
610 | // Finally, update the navigator panel | |
611 | 0 | selectionChanged(); |
612 | 0 | updateCytoscapeSelection(); |
613 | } | |
614 | ||
615 | 0 | public void selectFunctResidues(Collection<ChimeraModel> models) |
616 | { | |
617 | 0 | clearSelectionList(); |
618 | 0 | for (ChimeraModel model : models) |
619 | { | |
620 | 0 | for (ChimeraResidue residue : model.getFuncResidues()) |
621 | { | |
622 | 0 | addChimSelection(residue); |
623 | } | |
624 | } | |
625 | 0 | updateChimeraSelection(); |
626 | 0 | updateCytoscapeSelection(); |
627 | 0 | selectionChanged(); |
628 | } | |
629 | ||
630 | // public void selectFunctResidues(CyNode node, CyNetwork network) { | |
631 | // clearSelectionList(); | |
632 | // if (currentCyMap.containsKey(node)) { | |
633 | // Set<ChimeraStructuralObject> chimObjects = currentCyMap.get(node); | |
634 | // for (ChimeraStructuralObject obj : chimObjects) { | |
635 | // if (obj instanceof ChimeraModel) { | |
636 | // ChimeraModel model = (ChimeraModel) obj; | |
637 | // for (ChimeraResidue residue : model.getFuncResidues()) { | |
638 | // addChimSelection(residue); | |
639 | // } | |
640 | // } | |
641 | // } | |
642 | // } | |
643 | // updateChimeraSelection(); | |
644 | // updateCytoscapeSelection(); | |
645 | // selectionChanged(); | |
646 | // } | |
647 | ||
648 | 0 | public List<ChimeraStructuralObject> getChimSelectionList() |
649 | { | |
650 | 0 | return chimSelectionList; |
651 | } | |
652 | ||
653 | 0 | public int getChimSelectionCount() |
654 | { | |
655 | 0 | return chimSelectionList.size(); |
656 | } | |
657 | ||
658 | /** | |
659 | * Add a selection to the selection list. This is called primarily by the | |
660 | * Model Navigator Dialog to keep the selections in sync | |
661 | * | |
662 | * @param selectionToAdd | |
663 | * the selection to add to our list | |
664 | */ | |
665 | 0 | public void addChimSelection(ChimeraStructuralObject selectionToAdd) |
666 | { | |
667 | 0 | if (selectionToAdd != null |
668 | && !chimSelectionList.contains(selectionToAdd)) | |
669 | { | |
670 | 0 | chimSelectionList.add(selectionToAdd); |
671 | 0 | selectionToAdd.setSelected(true); |
672 | } | |
673 | } | |
674 | ||
675 | /** | |
676 | * Remove a selection from the selection list. This is called primarily by the | |
677 | * Model Navigator Dialog to keep the selections in sync | |
678 | * | |
679 | * @param selectionToRemove | |
680 | * the selection to remove from our list | |
681 | */ | |
682 | 0 | public void removeChimSelection(ChimeraStructuralObject selectionToRemove) |
683 | { | |
684 | 0 | if (selectionToRemove != null |
685 | && chimSelectionList.contains(selectionToRemove)) | |
686 | { | |
687 | 0 | chimSelectionList.remove(selectionToRemove); |
688 | 0 | selectionToRemove.setSelected(false); |
689 | } | |
690 | } | |
691 | ||
692 | /** | |
693 | * Clear the list of selected objects | |
694 | */ | |
695 | 0 | public void clearSelectionList() |
696 | { | |
697 | 0 | for (ChimeraStructuralObject cso : chimSelectionList) |
698 | { | |
699 | 0 | if (cso != null) |
700 | { | |
701 | 0 | cso.setSelected(false); |
702 | } | |
703 | } | |
704 | 0 | chimSelectionList.clear(); |
705 | } | |
706 | ||
707 | /** | |
708 | * Associate a new network with the corresponding Chimera objects. | |
709 | * | |
710 | * @param network | |
711 | */ | |
712 | ||
713 | /** | |
714 | * Dump and refresh all of our model/chain/residue info | |
715 | */ | |
716 | 0 | public void updateModels() |
717 | { | |
718 | // Stop all of our listeners while we try to handle this | |
719 | 0 | chimeraManager.stopListening(); |
720 | ||
721 | // Get all of the open models | |
722 | 0 | List<ChimeraModel> newModelList = chimeraManager.getModelList(); |
723 | ||
724 | // Match them up -- assume that the model #'s haven't changed | |
725 | 0 | for (ChimeraModel newModel : newModelList) |
726 | { | |
727 | // Get the color (for our navigator) | |
728 | 0 | newModel.setModelColor(chimeraManager.getModelColor(newModel)); |
729 | ||
730 | // Get our model info | |
731 | 0 | int modelNumber = newModel.getModelNumber(); |
732 | 0 | int subModelNumber = newModel.getSubModelNumber(); |
733 | ||
734 | // If we already know about this model number, get the Structure, | |
735 | // which tells us about the associated CyNode | |
736 | 0 | if (chimeraManager.hasChimeraModel(modelNumber, subModelNumber)) |
737 | { | |
738 | 0 | ChimeraModel oldModel = chimeraManager.getChimeraModel(modelNumber, |
739 | subModelNumber); | |
740 | 0 | chimeraManager.removeChimeraModel(modelNumber, subModelNumber); |
741 | 0 | newModel.setModelType(oldModel.getModelType()); |
742 | 0 | if (oldModel.getModelType() == ModelType.SMILES) |
743 | { | |
744 | 0 | newModel.setModelName(oldModel.getModelName()); |
745 | } | |
746 | // re-assign associations to cytoscape objects | |
747 | // Map<CyIdentifiable, CyNetwork> oldModelCyObjs = | |
748 | // oldModel.getCyObjects(); | |
749 | // for (CyIdentifiable cyObj : oldModelCyObjs.keySet()) { | |
750 | // // add cy objects to the new model | |
751 | // newModel.addCyObject(cyObj, oldModelCyObjs.get(cyObj)); | |
752 | // if (currentCyMap.containsKey(cyObj)) { | |
753 | // currentCyMap.get(cyObj).add(newModel); | |
754 | // if (currentCyMap.get(cyObj).contains(oldModel)) { | |
755 | // currentCyMap.get(cyObj).remove(oldModel); | |
756 | // } | |
757 | // } | |
758 | // } | |
759 | // // add new model to the chimera objects map and remove old model | |
760 | // if (currentChimMap.containsKey(oldModel)) { | |
761 | // currentChimMap.put(newModel, currentChimMap.get(oldModel)); | |
762 | // currentChimMap.remove(oldModel); | |
763 | // } | |
764 | } | |
765 | // add new model to ChimeraManager | |
766 | 0 | chimeraManager.addChimeraModel(modelNumber, subModelNumber, newModel); |
767 | ||
768 | // Get the residue information | |
769 | 0 | if (newModel.getModelType() != ModelType.SMILES) |
770 | { | |
771 | 0 | chimeraManager.addResidues(newModel); |
772 | } | |
773 | // for (CyIdentifiable cyObj : newModel.getCyObjects().keySet()) { | |
774 | // if (cyObj != null && cyObj instanceof CyNetwork) { | |
775 | // addStructureNetwork((CyNetwork) cyObj); | |
776 | // } else if (cyObj != null && cyObj instanceof CyNode) { | |
777 | // newModel.setFuncResidues(ChimUtils.parseFuncRes( | |
778 | // getResidueList(newModel.getCyObjects().get(cyObj), cyObj), | |
779 | // newModel.getModelName())); | |
780 | // } | |
781 | // } | |
782 | } | |
783 | ||
784 | // associate all models with any node or network | |
785 | // aTask.associate(); | |
786 | ||
787 | // Restart all of our listeners | |
788 | 0 | chimeraManager.startListening(); |
789 | // Done | |
790 | } | |
791 | ||
792 | 0 | public void launchModelNavigatorDialog() |
793 | { | |
794 | // TODO: [Optional] Use haveGUI flag | |
795 | // if (!haveGUI) { | |
796 | // return; | |
797 | // } | |
798 | // if (mnDialog == null) { | |
799 | // CySwingApplication cyApplication = (CySwingApplication) | |
800 | // getService(CySwingApplication.class); | |
801 | // mnDialog = new ModelNavigatorDialog(cyApplication.getJFrame(), this); | |
802 | // mnDialog.pack(); | |
803 | // } | |
804 | // mnDialog.setVisible(true); | |
805 | } | |
806 | ||
807 | 0 | public boolean isMNDialogOpen() |
808 | { | |
809 | // if (mnDialog != null && mnDialog.isVisible()) { | |
810 | // return true; | |
811 | // } | |
812 | 0 | return false; |
813 | } | |
814 | ||
815 | /** | |
816 | * Invoked by the listener thread. | |
817 | */ | |
818 | 0 | public void modelChanged() |
819 | { | |
820 | // if (mnDialog != null) { | |
821 | // mnDialog.modelChanged(); | |
822 | // } | |
823 | } | |
824 | ||
825 | /** | |
826 | * Inform our interface that the selection has changed | |
827 | */ | |
828 | 0 | public void selectionChanged() |
829 | { | |
830 | // if (mnDialog != null) { | |
831 | // // System.out.println("update dialog selection"); | |
832 | // mnDialog.updateSelection(new | |
833 | // ArrayList<ChimeraStructuralObject>(chimSelectionList)); | |
834 | // } | |
835 | } | |
836 | ||
837 | 0 | public void launchAlignDialog(boolean useChains) |
838 | { | |
839 | // TODO: [Optional] Use haveGUI flag | |
840 | // Sometimes it does not appear in Windows | |
841 | // if (!haveGUI) { | |
842 | // return; | |
843 | // } | |
844 | // if (alDialog != null) { | |
845 | // alDialog.setVisible(false); | |
846 | // alDialog.dispose(); | |
847 | // } | |
848 | // System.out.println("launch align dialog"); | |
849 | 0 | List<ChimeraStructuralObject> chimObjectList = new ArrayList<>(); |
850 | 0 | for (ChimeraModel model : chimeraManager.getChimeraModels()) |
851 | { | |
852 | 0 | if (useChains) |
853 | { | |
854 | 0 | for (ChimeraChain chain : model.getChains()) |
855 | { | |
856 | 0 | chimObjectList.add(chain); |
857 | } | |
858 | } | |
859 | else | |
860 | { | |
861 | 0 | chimObjectList.add(model); |
862 | } | |
863 | } | |
864 | // Bring up the dialog | |
865 | // CySwingApplication cyApplication = (CySwingApplication) | |
866 | // getService(CySwingApplication.class); | |
867 | // alDialog = new AlignStructuresDialog(cyApplication.getJFrame(), this, | |
868 | // chimObjectList); | |
869 | // alDialog.pack(); | |
870 | // alDialog.setVisible(true); | |
871 | } | |
872 | ||
873 | 0 | public List<String> getAllStructureKeys() |
874 | { | |
875 | 0 | return Arrays.asList(defaultStructureKeys); |
876 | } | |
877 | ||
878 | 0 | public List<String> getAllChemStructKeys() |
879 | { | |
880 | 0 | return Arrays.asList(defaultChemStructKeys); |
881 | } | |
882 | ||
883 | 0 | public List<String> getAllResidueKeys() |
884 | { | |
885 | 0 | return Arrays.asList(defaultResidueKeys); |
886 | } | |
887 | ||
888 | 0 | public List<String> getAllChimeraResidueAttributes() |
889 | { | |
890 | 0 | List<String> attributes = new ArrayList<>(); |
891 | // attributes.addAll(rinManager.getResAttrs()); | |
892 | 0 | attributes.addAll(chimeraManager.getAttrList()); |
893 | 0 | return attributes; |
894 | } | |
895 | ||
896 | StructureSettings defaultSettings = null; | |
897 | ||
898 | // TODO: [Optional] Change priority of Chimera paths | |
899 | 1 | public static List<String> getChimeraPaths() |
900 | { | |
901 | 1 | List<String> pathList = new ArrayList<>(); |
902 | ||
903 | // if no network is available and the settings have been modified by the | |
904 | // user, check for a | |
905 | // path to chimera | |
906 | // | |
907 | // For Jalview, Preferences/Cache plays this role instead | |
908 | // if (defaultSettings != null) | |
909 | // { | |
910 | // String defaultPath = defaultSettings.getChimeraPath(); | |
911 | // if (defaultPath != null && !defaultPath.equals("")) | |
912 | // { | |
913 | // pathList.add(defaultPath); | |
914 | // return pathList; | |
915 | // } | |
916 | // } | |
917 | ||
918 | /* | |
919 | * Jalview addition: check if path set in user preferences. | |
920 | */ | |
921 | 1 | String userPath = Cache.getDefault(Preferences.CHIMERA_PATH, null); |
922 | 1 | if (userPath != null) |
923 | { | |
924 | 0 | pathList.add(0, userPath); |
925 | } | |
926 | ||
927 | // Add default installation paths | |
928 | 1 | String os = System.getProperty("os.name"); |
929 | 1 | if (os.startsWith("Linux")) |
930 | { | |
931 | 1 | pathList.add("/usr/local/chimera/bin/chimera"); |
932 | 1 | pathList.add("/usr/local/bin/chimera"); |
933 | 1 | pathList.add("/usr/bin/chimera"); |
934 | } | |
935 | 0 | else if (os.startsWith("Windows")) |
936 | { | |
937 | 0 | for (String root : new String[] { "\\Program Files", |
938 | "C:\\Program Files", "\\Program Files (x86)", | |
939 | "C:\\Program Files (x86)" }) | |
940 | { | |
941 | 0 | for (String version : new String[] { "1.11", "1.11.1", "1.11.2", |
942 | "1.12", "1.12.1", "1.12.2", "1.13" }) | |
943 | { | |
944 | 0 | pathList.add(root + "\\Chimera " + version + "\\bin\\chimera"); |
945 | 0 | pathList.add( |
946 | root + "\\Chimera " + version + "\\bin\\chimera.exe"); | |
947 | } | |
948 | } | |
949 | } | |
950 | 0 | else if (os.startsWith("Mac")) |
951 | { | |
952 | 0 | pathList.add("/Applications/Chimera.app/Contents/MacOS/chimera"); |
953 | } | |
954 | 1 | return pathList; |
955 | } | |
956 | ||
957 | 0 | public void setChimeraPathProperty(String path) |
958 | { | |
959 | // CytoUtils.setDefaultChimeraPath(registrar, chimeraPropertyName, | |
960 | // chimeraPathPropertyKey, | |
961 | // path); | |
962 | } | |
963 | ||
964 | 0 | public void setStructureSettings(StructureSettings structureSettings) |
965 | { | |
966 | 0 | this.defaultSettings = structureSettings; |
967 | } | |
968 | ||
969 | 0 | public String getCurrentChimeraPath(Object object) |
970 | { | |
971 | 0 | if (defaultSettings != null) |
972 | { | |
973 | 0 | return defaultSettings.getChimeraPath(); |
974 | } | |
975 | else | |
976 | { | |
977 | 0 | return ""; |
978 | } | |
979 | } | |
980 | ||
981 | // public void initChimTable() { | |
982 | // CyTableManager manager = (CyTableManager) getService(CyTableManager.class); | |
983 | // CyTableFactory factory = (CyTableFactory) getService(CyTableFactory.class); | |
984 | // for (CyTable table : manager.getGlobalTables()) { | |
985 | // if (table.getTitle().equals(chimeraOutputTable)) { | |
986 | // manager.deleteTable(table.getSUID()); | |
987 | // } | |
988 | // } | |
989 | // chimTable = factory.createTable(chimeraOutputTable, chimeraCommandAttr, | |
990 | // String.class, | |
991 | // false, true); | |
992 | // manager.addTable(chimTable); | |
993 | // if (chimTable.getColumn(chimeraOutputAttr) == null) { | |
994 | // chimTable.createListColumn(chimeraOutputAttr, String.class, false); | |
995 | // } | |
996 | // } | |
997 | ||
998 | // public void addChimReply(String command, List<String> reply) { | |
999 | // chimTable.getRow(command).set(chimeraOutputAttr, reply); | |
1000 | // } | |
1001 | ||
1002 | } |