2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.ext.jmol;
23 import jalview.api.AlignmentViewPanel;
24 import jalview.api.FeatureRenderer;
25 import jalview.api.SequenceRenderer;
26 import jalview.datamodel.AlignmentI;
27 import jalview.datamodel.HiddenColumns;
28 import jalview.datamodel.PDBEntry;
29 import jalview.datamodel.SequenceI;
30 import jalview.gui.IProgressIndicator;
31 import jalview.io.DataSourceType;
32 import jalview.io.StructureFile;
33 import jalview.schemes.ColourSchemeI;
34 import jalview.schemes.ResidueProperties;
35 import jalview.structure.AtomSpec;
36 import jalview.structure.StructureMappingcommandSet;
37 import jalview.structure.StructureSelectionManager;
38 import jalview.structures.models.AAStructureBindingModel;
39 import jalview.util.MessageManager;
41 import java.awt.Color;
42 import java.awt.Container;
43 import java.awt.event.ComponentEvent;
44 import java.awt.event.ComponentListener;
47 import java.security.AccessControlException;
48 import java.util.ArrayList;
49 import java.util.BitSet;
50 import java.util.Hashtable;
51 import java.util.List;
53 import java.util.StringTokenizer;
54 import java.util.Vector;
56 import org.jmol.adapter.smarter.SmarterJmolAdapter;
57 import org.jmol.api.JmolAppConsoleInterface;
58 import org.jmol.api.JmolSelectionListener;
59 import org.jmol.api.JmolStatusListener;
60 import org.jmol.api.JmolViewer;
61 import org.jmol.c.CBK;
62 import org.jmol.script.T;
63 import org.jmol.viewer.Viewer;
65 public abstract class JalviewJmolBinding extends AAStructureBindingModel
66 implements JmolStatusListener, JmolSelectionListener,
69 private String lastMessage;
71 boolean allChainsSelected = false;
74 * when true, try to search the associated datamodel for sequences that are
75 * associated with any unknown structures in the Jmol view.
77 private boolean associateNewStructs = false;
79 Vector<String> atomsPicked = new Vector<>();
81 private List<String> chainNames;
83 Hashtable<String, String> chainFile;
86 * the default or current model displayed if the model cannot be identified
87 * from the selection message
91 // protected JmolGenericPopup jmolpopup; // not used - remove?
97 StringBuffer resetLastRes = new StringBuffer();
101 public JalviewJmolBinding(StructureSelectionManager ssm,
102 PDBEntry[] pdbentry, SequenceI[][] sequenceIs,
103 DataSourceType protocol)
105 super(ssm, pdbentry, sequenceIs, protocol);
107 * viewer = JmolViewer.allocateViewer(renderPanel, new SmarterJmolAdapter(),
108 * "jalviewJmol", ap.av.applet .getDocumentBase(),
109 * ap.av.applet.getCodeBase(), "", this);
111 * jmolpopup = JmolPopup.newJmolPopup(viewer, true, "Jmol", true);
115 public JalviewJmolBinding(StructureSelectionManager ssm,
116 SequenceI[][] seqs, Viewer theViewer)
121 viewer.setJmolStatusListener(this);
122 viewer.addSelectionListener(this);
126 * construct a title string for the viewer window based on the data jalview
131 public String getViewerTitle()
133 return getViewerTitle("Jmol", true);
137 * prepare the view for a given set of models/chains. chainList contains
138 * strings of the form 'pdbfilename:Chaincode'
141 * list of chains to make visible
143 public void centerViewer(Vector<String> chainList)
145 StringBuilder cmd = new StringBuilder(128);
147 for (String lbl : chainList)
153 mlength = lbl.indexOf(":", p);
154 } while (p < mlength && mlength < (lbl.length() - 2));
155 // TODO: lookup each pdb id and recover proper model number for it.
156 cmd.append(":" + lbl.substring(mlength + 1) + " /"
157 + (1 + getModelNum(chainFile.get(lbl))) + " or ");
159 if (cmd.length() > 0)
161 cmd.setLength(cmd.length() - 4);
163 evalStateCommand("select *;restrict " + cmd + ";cartoon;center " + cmd);
166 public void closeViewer()
168 // remove listeners for all structures in viewer
169 getSsm().removeStructureViewerListener(this, this.getStructureFiles());
173 releaseUIResources();
177 public void colourByChain()
179 colourBySequence = false;
180 // TODO: colour by chain should colour each chain distinctly across all
182 // TODO: http://issues.jalview.org/browse/JAL-628
183 evalStateCommand("select *;color chain");
187 public void colourByCharge()
189 colourBySequence = false;
190 evalStateCommand("select *;color white;select ASP,GLU;color red;"
191 + "select LYS,ARG;color blue;select CYS;color yellow");
195 * superpose the structures associated with sequences in the alignment
196 * according to their corresponding positions.
198 public void superposeStructures(AlignmentI alignment)
200 superposeStructures(alignment, -1, null);
204 * superpose the structures associated with sequences in the alignment
205 * according to their corresponding positions. ded)
207 * @param refStructure
208 * - select which pdb file to use as reference (default is -1 - the
209 * first structure in the alignment)
211 public void superposeStructures(AlignmentI alignment, int refStructure)
213 superposeStructures(alignment, refStructure, null);
217 * superpose the structures associated with sequences in the alignment
218 * according to their corresponding positions. ded)
220 * @param refStructure
221 * - select which pdb file to use as reference (default is -1 - the
222 * first structure in the alignment)
226 public void superposeStructures(AlignmentI alignment, int refStructure,
227 HiddenColumns hiddenCols)
229 superposeStructures(new AlignmentI[] { alignment },
231 { refStructure }, new HiddenColumns[] { hiddenCols });
238 public String superposeStructures(AlignmentI[] _alignment,
239 int[] _refStructure, HiddenColumns[] _hiddenCols)
241 while (viewer.isScriptExecuting())
246 } catch (InterruptedException i)
252 * get the distinct structure files modelled
253 * (a file with multiple chains may map to multiple sequences)
255 String[] files = getStructureFiles();
256 if (!waitForFileLoad(files))
261 StringBuilder selectioncom = new StringBuilder(256);
262 // In principle - nSeconds specifies the speed of animation for each
263 // superposition - but is seems to behave weirdly, so we don't specify it.
264 String nSeconds = " ";
265 if (files.length > 10)
267 nSeconds = " 0.005 ";
271 nSeconds = " " + (2.0 / files.length) + " ";
272 // if (nSeconds).substring(0,5)+" ";
275 // see JAL-1345 - should really automatically turn off the animation for
276 // large numbers of structures, but Jmol doesn't seem to allow that.
278 // union of all aligned positions are collected together.
279 for (int a = 0; a < _alignment.length; a++)
281 int refStructure = _refStructure[a];
282 AlignmentI alignment = _alignment[a];
283 HiddenColumns hiddenCols = _hiddenCols[a];
284 if (a > 0 && selectioncom.length() > 0 && !selectioncom
285 .substring(selectioncom.length() - 1).equals("|"))
287 selectioncom.append("|");
289 // process this alignment
290 if (refStructure >= files.length)
293 "Invalid reference structure value " + refStructure);
298 * 'matched' bit j will be set for visible alignment columns j where
299 * all sequences have a residue with a mapping to the PDB structure
301 BitSet matched = new BitSet();
302 for (int m = 0; m < alignment.getWidth(); m++)
304 if (hiddenCols == null || hiddenCols.isVisible(m))
310 SuperposeData[] structures = new SuperposeData[files.length];
311 for (int f = 0; f < files.length; f++)
313 structures[f] = new SuperposeData(alignment.getWidth());
317 * Calculate the superposable alignment columns ('matched'), and the
318 * corresponding structure residue positions (structures.pdbResNo)
320 int candidateRefStructure = findSuperposableResidues(alignment,
321 matched, structures);
322 if (refStructure < 0)
325 * If no reference structure was specified, pick the first one that has
326 * a mapping in the alignment
328 refStructure = candidateRefStructure;
331 String[] selcom = new String[files.length];
332 int nmatched = matched.cardinality();
335 return (MessageManager.formatMessage("label.insufficient_residues",
340 * generate select statements to select regions to superimpose structures
343 // TODO extract method to construct selection statements
344 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
346 String chainCd = ":" + structures[pdbfnum].chain;
349 StringBuilder molsel = new StringBuilder();
352 int nextColumnMatch = matched.nextSetBit(0);
353 while (nextColumnMatch != -1)
355 int pdbResNo = structures[pdbfnum].pdbResNo[nextColumnMatch];
356 if (lpos != pdbResNo - 1)
362 molsel.append(chainCd);
369 // continuous run - and lpos >-1
372 // at the beginning, so add dash
379 nextColumnMatch = matched.nextSetBit(nextColumnMatch + 1);
382 * add final selection phrase
387 molsel.append(chainCd);
390 if (molsel.length() > 1)
392 selcom[pdbfnum] = molsel.toString();
393 selectioncom.append("((");
394 selectioncom.append(selcom[pdbfnum].substring(1,
395 selcom[pdbfnum].length() - 1));
396 selectioncom.append(" )& ");
397 selectioncom.append(pdbfnum + 1);
398 selectioncom.append(".1)");
399 if (pdbfnum < files.length - 1)
401 selectioncom.append("|");
406 selcom[pdbfnum] = null;
410 StringBuilder command = new StringBuilder(256);
411 // command.append("set spinFps 10;\n");
413 for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
415 if (pdbfnum == refStructure || selcom[pdbfnum] == null
416 || selcom[refStructure] == null)
420 command.append("echo ");
421 command.append("\"Superposing (");
422 command.append(structures[pdbfnum].pdbId);
423 command.append(") against reference (");
424 command.append(structures[refStructure].pdbId);
425 command.append(")\";\ncompare " + nSeconds);
427 command.append(Integer.toString(1 + pdbfnum));
428 command.append(".1} {");
429 command.append(Integer.toString(1 + refStructure));
430 // conformation=1 excludes alternate locations for CA (JAL-1757)
432 ".1} SUBSET {(*.CA | *.P) and conformation=1} ATOMS ");
434 // for (int s = 0; s < 2; s++)
436 // command.append(selcom[(s == 0 ? pdbfnum : refStructure)]);
438 command.append(selcom[pdbfnum]);
439 command.append(selcom[refStructure]);
440 command.append(" ROTATE TRANSLATE;\n");
442 if (selectioncom.length() > 0)
444 // TODO is performing selectioncom redundant here? is done later on
445 // System.out.println("Select regions:\n" + selectioncom.toString());
446 evalStateCommand("select *; cartoons off; backbone; select ("
447 + selectioncom.toString() + "); cartoons; ");
448 // selcom.append("; ribbons; ");
449 String cmdString = command.toString();
450 // System.out.println("Superimpose command(s):\n" + cmdString);
452 evalStateCommand(cmdString);
455 if (selectioncom.length() > 0)
456 {// finally, mark all regions that were superposed.
457 if (selectioncom.substring(selectioncom.length() - 1).equals("|"))
459 selectioncom.setLength(selectioncom.length() - 1);
461 // System.out.println("Select regions:\n" + selectioncom.toString());
462 evalStateCommand("select *; cartoons off; backbone; select ("
463 + selectioncom.toString() + "); cartoons; ");
464 // evalStateCommand("select *; backbone; select "+selcom.toString()+";
465 // cartoons; center "+selcom.toString());
471 public void evalStateCommand(String command)
474 if (lastCommand == null || !lastCommand.equals(command))
476 viewer.evalStringQuiet(command + "\n");
479 lastCommand = command;
482 Thread colourby = null;
484 * Sends a set of colour commands to the structure viewer
486 * @param colourBySequenceCommands
489 protected void colourBySequence(
490 final StructureMappingcommandSet[] colourBySequenceCommands)
492 if (colourby != null)
494 colourby.interrupt();
497 colourby = new Thread(new Runnable()
502 for (StructureMappingcommandSet cpdbbyseq : colourBySequenceCommands)
504 for (String cbyseq : cpdbbyseq.commands)
506 executeWhenReady(cbyseq);
521 protected StructureMappingcommandSet[] getColourBySequenceCommands(
522 String[] files, SequenceRenderer sr, AlignmentViewPanel viewPanel)
524 return JmolCommands.getColourBySequenceCommand(getSsm(), files,
525 getSequence(), sr, viewPanel);
531 protected void executeWhenReady(String command)
533 evalStateCommand(command);
536 public void createImage(String file, String type, int quality)
538 System.out.println("JMOL CREATE IMAGE");
542 public String createImage(String fileName, String type,
543 Object textOrBytes, int quality)
545 System.out.println("JMOL CREATE IMAGE");
550 public String eval(String strEval)
552 // System.out.println(strEval);
553 // "# 'eval' is implemented only for the applet.";
557 // End StructureListener
558 // //////////////////////////
561 public float[][] functionXY(String functionName, int x, int y)
567 public float[][][] functionXYZ(String functionName, int nx, int ny,
570 // TODO Auto-generated method stub
574 public Color getColour(int atomIndex, int pdbResNum, String chain,
577 if (getModelNum(pdbfile) < 0)
581 // TODO: verify atomIndex is selecting correct model.
582 // return new Color(viewer.getAtomArgb(atomIndex)); Jmol 12.2.4
583 int colour = viewer.ms.at[atomIndex].atomPropertyInt(T.color);
584 return new Color(colour);
588 * instruct the Jalview binding to update the pdbentries vector if necessary
589 * prior to matching the jmol view's contents to the list of structure files
590 * Jalview knows about.
592 public abstract void refreshPdbEntries();
594 private int getModelNum(String modelFileName)
596 String[] mfn = getStructureFiles();
601 for (int i = 0; i < mfn.length; i++)
603 if (mfn[i].equalsIgnoreCase(modelFileName))
612 * map between index of model filename returned from getPdbFile and the first
613 * index of models from this file in the viewer. Note - this is not trimmed -
614 * use getPdbFile to get number of unique models.
616 private int _modelFileNameMap[];
618 // ////////////////////////////////
619 // /StructureListener
621 public synchronized String[] getPdbFilex()
625 return new String[0];
627 if (modelFileNames == null)
629 List<String> mset = new ArrayList<>();
630 _modelFileNameMap = new int[viewer.ms.mc];
631 String m = viewer.ms.getModelFileName(0);
637 filePath = new File(m).getAbsolutePath();
638 } catch (AccessControlException x)
640 // usually not allowed to do this in applet
642 "jmolBinding: Using local file string from Jmol: " + m);
644 if (filePath.indexOf("/file:") != -1)
646 // applet path with docroot - discard as format won't match pdbfile
650 _modelFileNameMap[0] = 0; // filename index for first model is always 0.
653 for (int i = 1; i < viewer.ms.mc; i++)
655 m = viewer.ms.getModelFileName(i);
661 filePath = new File(m).getAbsolutePath();
662 } catch (AccessControlException x)
664 // usually not allowed to do this in applet, so keep raw handle
665 // System.err.println("jmolBinding: Using local file string from
671 * add this model unless it is read from a structure file we have
672 * already seen (example: 2MJW is an NMR structure with 10 models)
674 if (!mset.contains(filePath))
677 _modelFileNameMap[j] = i; // record the model index for the filename
681 modelFileNames = mset.toArray(new String[mset.size()]);
683 return modelFileNames;
687 public synchronized String[] getStructureFiles()
689 List<String> mset = new ArrayList<>();
692 return new String[0];
695 if (modelFileNames == null)
697 int modelCount = viewer.ms.mc;
698 String filePath = null;
699 for (int i = 0; i < modelCount; ++i)
701 filePath = viewer.ms.getModelFileName(i);
702 if (!mset.contains(filePath))
707 modelFileNames = mset.toArray(new String[mset.size()]);
710 return modelFileNames;
714 * map from string to applet
717 public Map<String, Object> getRegistryInfo()
719 // TODO Auto-generated method stub
723 // ///////////////////////////////
724 // JmolStatusListener
726 public void handlePopupMenu(int x, int y)
728 // jmolpopup.show(x, y);
729 // jmolpopup.jpiShow(x, y);
733 * Highlight zero, one or more atoms on the structure
736 public void highlightAtoms(List<AtomSpec> atoms)
740 if (resetLastRes.length() > 0)
742 viewer.evalStringQuiet(resetLastRes.toString());
743 resetLastRes.setLength(0);
745 for (AtomSpec atom : atoms)
747 highlightAtom(atom.getAtomIndex(), atom.getPdbResNum(),
748 atom.getChain(), atom.getPdbFile());
754 public void highlightAtom(int atomIndex, int pdbResNum, String chain,
757 if (modelFileNames == null)
762 // look up file model number for this pdbfile
764 // may need to adjust for URLencoding here - we don't worry about that yet.
765 while (mdlNum < modelFileNames.length
766 && !pdbfile.equals(modelFileNames[mdlNum]))
770 if (mdlNum == modelFileNames.length)
777 StringBuilder cmd = new StringBuilder(64);
778 cmd.append("select " + pdbResNum); // +modelNum
780 resetLastRes.append("select " + pdbResNum); // +modelNum
783 resetLastRes.append(":");
784 if (!chain.equals(" "))
787 resetLastRes.append(chain);
790 cmd.append(" /" + (mdlNum + 1));
791 resetLastRes.append("/" + (mdlNum + 1));
793 cmd.append(";wireframe 100;" + cmd.toString() + " and not hetero;");
795 resetLastRes.append(";wireframe 0;" + resetLastRes.toString()
796 + " and not hetero; spacefill 0;");
798 cmd.append("spacefill 200;select none");
800 viewer.evalStringQuiet(cmd.toString());
805 boolean debug = true;
807 private void jmolHistory(boolean enable)
809 viewer.evalStringQuiet("History " + ((debug || enable) ? "on" : "off"));
812 public void loadInline(String string)
816 // viewer.loadInline(strModel, isAppend);
818 // construct fake fullPathName and fileName so we can identify the file
820 // Then, construct pass a reader for the string to Jmol.
821 // ((org.jmol.Viewer.Viewer) viewer).loadModelFromFile(fullPathName,
822 // fileName, null, reader, false, null, null, 0);
823 viewer.openStringInline(string);
826 protected void mouseOverStructure(int atomIndex, final String strInfo)
829 int alocsep = strInfo.indexOf("^");
830 int mdlSep = strInfo.indexOf("/");
831 int chainSeparator = strInfo.indexOf(":"), chainSeparator1 = -1;
833 if (chainSeparator == -1)
835 chainSeparator = strInfo.indexOf(".");
836 if (mdlSep > -1 && mdlSep < chainSeparator)
838 chainSeparator1 = chainSeparator;
839 chainSeparator = mdlSep;
842 // handle insertion codes
845 pdbResNum = Integer.parseInt(
846 strInfo.substring(strInfo.indexOf("]") + 1, alocsep));
851 pdbResNum = Integer.parseInt(
852 strInfo.substring(strInfo.indexOf("]") + 1, chainSeparator));
856 if (strInfo.indexOf(":") > -1)
858 chainId = strInfo.substring(strInfo.indexOf(":") + 1,
859 strInfo.indexOf("."));
866 String pdbfilename = modelFileNames[frameNo]; // default is first or current
870 if (chainSeparator1 == -1)
872 chainSeparator1 = strInfo.indexOf(".", mdlSep);
874 String mdlId = (chainSeparator1 > -1)
875 ? strInfo.substring(mdlSep + 1, chainSeparator1)
876 : strInfo.substring(mdlSep + 1);
879 // recover PDB filename for the model hovered over.
880 int mnumber = Integer.valueOf(mdlId).intValue() - 1;
881 if (_modelFileNameMap != null)
883 int _mp = _modelFileNameMap.length - 1;
885 while (mnumber < _modelFileNameMap[_mp])
889 pdbfilename = modelFileNames[_mp];
893 if (mnumber >= 0 && mnumber < modelFileNames.length)
895 pdbfilename = modelFileNames[mnumber];
898 if (pdbfilename == null)
900 pdbfilename = new File(viewer.ms.getModelFileName(mnumber))
904 } catch (Exception e)
910 * highlight position on alignment(s); if some text is returned,
911 * show this as a second line on the structure hover tooltip
913 String label = getSsm().mouseOverStructure(pdbResNum, chainId,
917 StringTokenizer toks = new StringTokenizer(strInfo, " ");
918 StringBuilder sb = new StringBuilder();
919 sb.append("select ").append(String.valueOf(pdbResNum)).append(":")
920 .append(chainId).append("/1");
921 sb.append(";set hoverLabel \"").append(toks.nextToken()).append(" ")
922 .append(toks.nextToken());
923 sb.append("|").append(label).append("\"");
924 evalStateCommand(sb.toString());
928 public void notifyAtomHovered(int atomIndex, String strInfo, String data)
930 if (strInfo.equals(lastMessage))
934 lastMessage = strInfo;
937 System.err.println("Ignoring additional hover info: " + data
938 + " (other info: '" + strInfo + "' pos " + atomIndex + ")");
940 mouseOverStructure(atomIndex, strInfo);
944 * { if (history != null && strStatus != null &&
945 * !strStatus.equals("Script completed")) { history.append("\n" + strStatus);
949 public void notifyAtomPicked(int atomIndex, String strInfo,
953 * this implements the toggle label behaviour copied from the original
954 * structure viewer, MCView
958 System.err.println("Ignoring additional pick data string " + strData);
960 int chainSeparator = strInfo.indexOf(":");
962 if (chainSeparator == -1)
964 chainSeparator = strInfo.indexOf(".");
967 String picked = strInfo.substring(strInfo.indexOf("]") + 1,
969 String mdlString = "";
970 if ((p = strInfo.indexOf(":")) > -1)
972 picked += strInfo.substring(p, strInfo.indexOf("."));
975 if ((p = strInfo.indexOf("/")) > -1)
977 mdlString += strInfo.substring(p, strInfo.indexOf(" #"));
979 picked = "((" + picked + ".CA" + mdlString + ")|(" + picked + ".P"
983 if (!atomsPicked.contains(picked))
985 viewer.evalStringQuiet("select " + picked + ";label %n %r:%c");
986 atomsPicked.addElement(picked);
990 viewer.evalString("select " + picked + ";label off");
991 atomsPicked.removeElement(picked);
994 // TODO: in application this happens
996 // if (scriptWindow != null)
998 // scriptWindow.sendConsoleMessage(strInfo);
999 // scriptWindow.sendConsoleMessage("\n");
1005 public void notifyCallback(CBK type, Object[] data)
1012 notifyFileLoaded((String) data[1], (String) data[2],
1013 (String) data[3], (String) data[4],
1014 ((Integer) data[5]).intValue());
1018 notifyAtomPicked(((Integer) data[2]).intValue(), (String) data[1],
1020 // also highlight in alignment
1021 // deliberate fall through
1023 notifyAtomHovered(((Integer) data[2]).intValue(), (String) data[1],
1027 notifyScriptTermination((String) data[2],
1028 ((Integer) data[3]).intValue());
1031 sendConsoleEcho((String) data[1]);
1035 (data == null) ? ((String) null) : (String) data[1]);
1038 // System.err.println("Ignoring error callback.");
1049 "Unhandled callback " + type + " " + data[1].toString());
1052 } catch (Exception e)
1054 System.err.println("Squashed Jmol callback handler error:");
1055 e.printStackTrace();
1060 public boolean notifyEnabled(CBK callbackPick)
1062 switch (callbackPick)
1078 // incremented every time a load notification is successfully handled -
1079 // lightweight mechanism for other threads to detect when they can start
1080 // referrring to new structures.
1081 private long loadNotifiesHandled = 0;
1083 public long getLoadNotifiesHandled()
1085 return loadNotifiesHandled;
1088 public void notifyFileLoaded(String fullPathName, String fileName2,
1089 String modelName, String errorMsg, int modelParts)
1091 if (errorMsg != null)
1093 fileLoadingError = errorMsg;
1097 // TODO: deal sensibly with models loaded inLine:
1098 // modelName will be null, as will fullPathName.
1100 // the rest of this routine ignores the arguments, and simply interrogates
1101 // the Jmol view to find out what structures it contains, and adds them to
1102 // the structure selection manager.
1103 fileLoadingError = null;
1104 String[] oldmodels = modelFileNames;
1105 modelFileNames = null;
1106 chainNames = new ArrayList<>();
1107 chainFile = new Hashtable<>();
1108 boolean notifyLoaded = false;
1109 String[] modelfilenames = getStructureFiles();
1110 // first check if we've lost any structures
1111 if (oldmodels != null && oldmodels.length > 0)
1114 for (int i = 0; i < oldmodels.length; i++)
1116 for (int n = 0; n < modelfilenames.length; n++)
1118 if (modelfilenames[n] == oldmodels[i])
1120 oldmodels[i] = null;
1124 if (oldmodels[i] != null)
1131 String[] oldmfn = new String[oldm];
1133 for (int i = 0; i < oldmodels.length; i++)
1135 if (oldmodels[i] != null)
1137 oldmfn[oldm++] = oldmodels[i];
1140 // deregister the Jmol instance for these structures - we'll add
1141 // ourselves again at the end for the current structure set.
1142 getSsm().removeStructureViewerListener(this, oldmfn);
1145 refreshPdbEntries();
1146 for (int modelnum = 0; modelnum < modelfilenames.length; modelnum++)
1148 String fileName = modelfilenames[modelnum];
1149 boolean foundEntry = false;
1150 StructureFile pdb = null;
1151 String pdbfile = null;
1152 // model was probably loaded inline - so check the pdb file hashcode
1155 // calculate essential attributes for the pdb data imported inline.
1156 // prolly need to resolve modelnumber properly - for now just use our
1158 pdbfile = viewer.getData(
1159 "" + (1 + _modelFileNameMap[modelnum]) + ".0", "PDB");
1161 // search pdbentries and sequences to find correct pdbentry for this
1163 for (int pe = 0; pe < getPdbCount(); pe++)
1165 boolean matches = false;
1166 addSequence(pe, getSequence()[pe]);
1167 if (fileName == null)
1170 // see JAL-623 - need method of matching pasted data up
1172 pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe],
1173 pdbfile, DataSourceType.PASTE,
1174 getIProgressIndicator());
1175 getPdbEntry(modelnum).setFile("INLINE" + pdb.getId());
1182 File fl = new File(getPdbEntry(pe).getFile());
1183 matches = fl.equals(new File(fileName));
1187 // TODO: Jmol can in principle retrieve from CLASSLOADER but
1190 // to be tested. See mantis bug
1191 // https://mantis.lifesci.dundee.ac.uk/view.php?id=36605
1192 DataSourceType protocol = DataSourceType.URL;
1197 protocol = DataSourceType.FILE;
1199 } catch (Exception e)
1204 // Explicitly map to the filename used by Jmol ;
1205 pdb = getSsm().setMapping(getSequence()[pe], getChains()[pe],
1206 fileName, protocol, getIProgressIndicator());
1207 // pdbentry[pe].getFile(), protocol);
1213 // add an entry for every chain in the model
1214 for (int i = 0; i < pdb.getChains().size(); i++)
1216 String chid = new String(
1217 pdb.getId() + ":" + pdb.getChains().elementAt(i).id);
1218 chainFile.put(chid, fileName);
1219 chainNames.add(chid);
1221 notifyLoaded = true;
1225 if (!foundEntry && associateNewStructs)
1227 // this is a foreign pdb file that jalview doesn't know about - add
1228 // it to the dataset and try to find a home - either on a matching
1229 // sequence or as a new sequence.
1230 String pdbcontent = viewer.getData("/" + (modelnum + 1) + ".1",
1232 // parse pdb file into a chain, etc.
1233 // locate best match for pdb in associated views and add mapping to
1235 // if properly registered then
1236 notifyLoaded = true;
1241 // so finally, update the jmol bits and pieces
1242 // if (jmolpopup != null)
1244 // // potential for deadlock here:
1245 // // jmolpopup.updateComputedMenus();
1247 if (!isLoadingFromArchive())
1249 viewer.evalStringQuiet(
1250 "model *; select backbone;restrict;cartoon;wireframe off;spacefill off");
1252 // register ourselves as a listener and notify the gui that it needs to
1254 getSsm().addStructureViewerListener(this);
1257 FeatureRenderer fr = getFeatureRenderer(null);
1263 loadNotifiesHandled++;
1265 setLoadingFromArchive(false);
1269 public List<String> getChainNames()
1274 protected IProgressIndicator getIProgressIndicator()
1279 public void notifyNewPickingModeMeasurement(int iatom, String strMeasure)
1281 notifyAtomPicked(iatom, strMeasure, null);
1284 public abstract void notifyScriptTermination(String strStatus,
1288 * display a message echoed from the jmol viewer
1292 public abstract void sendConsoleEcho(String strEcho); /*
1293 * { showConsole(true);
1295 * history.append("\n" +
1299 // /End JmolStatusListener
1300 // /////////////////////////////
1304 * status message - usually the response received after a script
1307 public abstract void sendConsoleMessage(String strStatus);
1310 public void setCallbackFunction(String callbackType,
1311 String callbackFunction)
1313 System.err.println("Ignoring set-callback request to associate "
1314 + callbackType + " with function " + callbackFunction);
1319 public void setJalviewColourScheme(ColourSchemeI cs)
1321 colourBySequence = false;
1329 StringBuilder command = new StringBuilder(128);
1330 command.append("select *;color white;");
1331 List<String> residueSet = ResidueProperties.getResidues(isNucleotide(),
1333 for (String resName : residueSet)
1335 char res = resName.length() == 3
1336 ? ResidueProperties.getSingleCharacterCode(resName)
1337 : resName.charAt(0);
1338 Color col = cs.findColour(res, 0, null, null, 0f);
1339 command.append("select " + resName + ";color[" + col.getRed() + ","
1340 + col.getGreen() + "," + col.getBlue() + "];");
1343 evalStateCommand(command.toString());
1347 public void showHelp()
1349 showUrl("http://jmol.sourceforge.net/docs/JmolUserGuide/", "jmolHelp");
1353 * open the URL somehow
1357 public abstract void showUrl(String url, String target);
1360 * called when the binding thinks the UI needs to be refreshed after a Jmol
1361 * state change. this could be because structures were loaded, or because an
1362 * error has occured.
1364 public abstract void refreshGUI();
1367 * called to show or hide the associated console window container.
1371 public abstract void showConsole(boolean show);
1374 * @param renderPanel
1376 * - when true will initialise jmol's file IO system (should be false
1377 * in applet context)
1379 * @param documentBase
1381 * @param commandOptions
1383 public void allocateViewer(Container renderPanel, boolean jmolfileio,
1384 String htmlName, URL documentBase, URL codeBase,
1385 String commandOptions)
1387 allocateViewer(renderPanel, jmolfileio, htmlName, documentBase,
1388 codeBase, commandOptions, null, null);
1393 * @param renderPanel
1395 * - when true will initialise jmol's file IO system (should be false
1396 * in applet context)
1398 * @param documentBase
1400 * @param commandOptions
1401 * @param consolePanel
1402 * - panel to contain Jmol console
1403 * @param buttonsToShow
1404 * - buttons to show on the console, in ordr
1406 public void allocateViewer(Container renderPanel, boolean jmolfileio,
1407 String htmlName, URL documentBase, URL codeBase,
1408 String commandOptions, final Container consolePanel,
1409 String buttonsToShow)
1411 if (commandOptions == null)
1413 commandOptions = "";
1415 viewer = (Viewer) JmolViewer.allocateViewer(renderPanel,
1416 (jmolfileio ? new SmarterJmolAdapter() : null),
1417 htmlName + ((Object) this).toString(), documentBase, codeBase,
1418 commandOptions, this);
1420 viewer.setJmolStatusListener(this); // extends JmolCallbackListener
1422 console = createJmolConsole(consolePanel, buttonsToShow);
1423 if (consolePanel != null)
1425 consolePanel.addComponentListener(this);
1431 protected abstract JmolAppConsoleInterface createJmolConsole(
1432 Container consolePanel, String buttonsToShow);
1434 protected org.jmol.api.JmolAppConsoleInterface console = null;
1437 public void setBackgroundColour(java.awt.Color col)
1440 viewer.evalStringQuiet("background [" + col.getRed() + ","
1441 + col.getGreen() + "," + col.getBlue() + "];");
1446 public int[] resizeInnerPanel(String data)
1448 // Jalview doesn't honour resize panel requests
1455 protected void closeConsole()
1457 if (console != null)
1461 console.setVisible(false);
1464 } catch (Exception x)
1473 * ComponentListener method
1476 public void componentMoved(ComponentEvent e)
1481 * ComponentListener method
1484 public void componentResized(ComponentEvent e)
1489 * ComponentListener method
1492 public void componentShown(ComponentEvent e)
1498 * ComponentListener method
1501 public void componentHidden(ComponentEvent e)