X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;f=src%2Fjalview%2Fext%2Frbvi%2Fchimera%2FChimeraCommands.java;h=829f0922d20eab36e2ec24fd423061dd7503d359;hb=51909770452369f94b4a0070482ab0acdd96fada;hp=c9dbc1d7664b3ffd6b3fd55ac0687c8627de2f8d;hpb=27f24d1f14b8e8704d72797286f7a6e5f60b2119;p=jalview.git diff --git a/src/jalview/ext/rbvi/chimera/ChimeraCommands.java b/src/jalview/ext/rbvi/chimera/ChimeraCommands.java index c9dbc1d..829f092 100644 --- a/src/jalview/ext/rbvi/chimera/ChimeraCommands.java +++ b/src/jalview/ext/rbvi/chimera/ChimeraCommands.java @@ -23,25 +23,14 @@ package jalview.ext.rbvi.chimera; import java.awt.Color; import java.util.ArrayList; import java.util.Arrays; -import java.util.HashMap; -import java.util.LinkedHashMap; import java.util.List; +import java.util.Locale; import java.util.Map; -import jalview.api.AlignViewportI; -import jalview.api.AlignmentViewPanel; -import jalview.api.FeatureRenderer; -import jalview.datamodel.AlignmentI; -import jalview.datamodel.MappedFeatures; -import jalview.datamodel.SequenceFeature; -import jalview.datamodel.SequenceI; -import jalview.gui.Desktop; import jalview.structure.AtomSpecModel; import jalview.structure.StructureCommand; import jalview.structure.StructureCommandI; import jalview.structure.StructureCommandsBase; -import jalview.structure.StructureMapping; -import jalview.structure.StructureSelectionManager; import jalview.util.ColorUtils; /** @@ -52,14 +41,36 @@ import jalview.util.ColorUtils; */ public class ChimeraCommands extends StructureCommandsBase { + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/focus.html + private static final StructureCommand FOCUS_VIEW = new StructureCommand( + "focus"); + + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html#listresattr + private static final StructureCommand LIST_RESIDUE_ATTRIBUTES = new StructureCommand( + "list resattr"); + + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/stop.html + private static final StructureCommand CLOSE_CHIMERA = new StructureCommand( + "stop really"); + + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html + private static final StructureCommand STOP_NOTIFY_SELECTION = new StructureCommand( + "listen stop selection"); + + private static final StructureCommand STOP_NOTIFY_MODELS = new StructureCommand( + "listen stop models"); + + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html#listselection + private static final StructureCommand GET_SELECTION = new StructureCommand( + "list selection level residue"); + private static final StructureCommand SHOW_BACKBONE = new StructureCommand( "~display all;~ribbon;chain @CA|P"); - public static final String NAMESPACE_PREFIX = "jv_"; - private static final StructureCommandI COLOUR_BY_CHARGE = new StructureCommand( "color white;color red ::ASP,GLU;color blue ::LYS,ARG;color yellow ::CYS"); + // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/rainbow.html private static final StructureCommandI COLOUR_BY_CHAIN = new StructureCommand( "rainbow chain"); @@ -67,7 +78,7 @@ public class ChimeraCommands extends StructureCommandsBase private static final String NO_ALTLOCS = "&~@.B-Z&~@.2-9"; @Override - public StructureCommandI getColourCommand(String atomSpec, Color colour) + public StructureCommandI colourResidues(String atomSpec, Color colour) { // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/color.html String colourCode = getColourString(colour); @@ -86,256 +97,6 @@ public class ChimeraCommands extends StructureCommandsBase } /** - * Constructs and returns Chimera commands to set attributes on residues - * corresponding to features in Jalview. Attribute names are the Jalview feature - * type, with a "jv_" prefix. - * - * @param ssm - * @param files - * @param seqs - * @param viewPanel - * @return - */ - @Override - public List setAttributesForFeatures( - StructureSelectionManager ssm, String[] files, SequenceI[][] seqs, - AlignmentViewPanel viewPanel) - { - Map> featureMap = buildFeaturesMap( - ssm, files, seqs, viewPanel); - - return setAttributes(featureMap); - } - - /** - * 
-   * Helper method to build a map of 
-   *   { featureType, { feature value, AtomSpecModel } }
-   *
- * - * @param ssm - * @param files - * @param seqs - * @param viewPanel - * @return - */ - protected Map> buildFeaturesMap( - StructureSelectionManager ssm, String[] files, SequenceI[][] seqs, - AlignmentViewPanel viewPanel) - { - Map> theMap = new LinkedHashMap<>(); - - FeatureRenderer fr = viewPanel.getFeatureRenderer(); - if (fr == null) - { - return theMap; - } - - AlignViewportI viewport = viewPanel.getAlignViewport(); - List visibleFeatures = fr.getDisplayedFeatureTypes(); - - /* - * if alignment is showing features from complement, we also transfer - * these features to the corresponding mapped structure residues - */ - boolean showLinkedFeatures = viewport.isShowComplementFeatures(); - List complementFeatures = new ArrayList<>(); - FeatureRenderer complementRenderer = null; - if (showLinkedFeatures) - { - AlignViewportI comp = fr.getViewport().getCodingComplement(); - if (comp != null) - { - complementRenderer = Desktop.getAlignFrameFor(comp) - .getFeatureRenderer(); - complementFeatures = complementRenderer.getDisplayedFeatureTypes(); - } - } - if (visibleFeatures.isEmpty() && complementFeatures.isEmpty()) - { - return theMap; - } - - AlignmentI alignment = viewPanel.getAlignment(); - for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++) - { - final int modelNumber = pdbfnum + getModelStartNo(); - String modelId = String.valueOf(modelNumber); - StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]); - - if (mapping == null || mapping.length < 1) - { - continue; - } - - for (int seqNo = 0; seqNo < seqs[pdbfnum].length; seqNo++) - { - for (int m = 0; m < mapping.length; m++) - { - final SequenceI seq = seqs[pdbfnum][seqNo]; - int sp = alignment.findIndex(seq); - StructureMapping structureMapping = mapping[m]; - if (structureMapping.getSequence() == seq && sp > -1) - { - /* - * found a sequence with a mapping to a structure; - * now scan its features - */ - if (!visibleFeatures.isEmpty()) - { - scanSequenceFeatures(visibleFeatures, structureMapping, seq, - theMap, modelId); - } - if (showLinkedFeatures) - { - scanComplementFeatures(complementRenderer, structureMapping, - seq, theMap, modelId); - } - } - } - } - } - return theMap; - } - - /** - * Scans visible features in mapped positions of the CDS/peptide complement, and - * adds any found to the map of attribute values/structure positions - * - * @param complementRenderer - * @param structureMapping - * @param seq - * @param theMap - * @param modelNumber - */ - protected static void scanComplementFeatures( - FeatureRenderer complementRenderer, - StructureMapping structureMapping, SequenceI seq, - Map> theMap, - String modelNumber) - { - /* - * for each sequence residue mapped to a structure position... - */ - for (int seqPos : structureMapping.getMapping().keySet()) - { - /* - * find visible complementary features at mapped position(s) - */ - MappedFeatures mf = complementRenderer - .findComplementFeaturesAtResidue(seq, seqPos); - if (mf != null) - { - for (SequenceFeature sf : mf.features) - { - String type = sf.getType(); - - /* - * Don't copy features which originated from Chimera - */ - if (JalviewChimeraBinding.CHIMERA_FEATURE_GROUP - .equals(sf.getFeatureGroup())) - { - continue; - } - - /* - * record feature 'value' (score/description/type) as at the - * corresponding structure position - */ - List mappedRanges = structureMapping - .getPDBResNumRanges(seqPos, seqPos); - - if (!mappedRanges.isEmpty()) - { - String value = sf.getDescription(); - if (value == null || value.length() == 0) - { - value = type; - } - float score = sf.getScore(); - if (score != 0f && !Float.isNaN(score)) - { - value = Float.toString(score); - } - Map featureValues = theMap.get(type); - if (featureValues == null) - { - featureValues = new HashMap<>(); - theMap.put(type, featureValues); - } - for (int[] range : mappedRanges) - { - addAtomSpecRange(featureValues, value, modelNumber, range[0], - range[1], structureMapping.getChain()); - } - } - } - } - } - } - - /** - * Inspect features on the sequence; for each feature that is visible, - * determine its mapped ranges in the structure (if any) according to the - * given mapping, and add them to the map. - * - * @param visibleFeatures - * @param mapping - * @param seq - * @param theMap - * @param modelId - */ - protected static void scanSequenceFeatures(List visibleFeatures, - StructureMapping mapping, SequenceI seq, - Map> theMap, String modelId) - { - List sfs = seq.getFeatures().getPositionalFeatures( - visibleFeatures.toArray(new String[visibleFeatures.size()])); - for (SequenceFeature sf : sfs) - { - String type = sf.getType(); - - /* - * Don't copy features which originated from Chimera - */ - if (JalviewChimeraBinding.CHIMERA_FEATURE_GROUP - .equals(sf.getFeatureGroup())) - { - continue; - } - - List mappedRanges = mapping.getPDBResNumRanges(sf.getBegin(), - sf.getEnd()); - - if (!mappedRanges.isEmpty()) - { - String value = sf.getDescription(); - if (value == null || value.length() == 0) - { - value = type; - } - float score = sf.getScore(); - if (score != 0f && !Float.isNaN(score)) - { - value = Float.toString(score); - } - Map featureValues = theMap.get(type); - if (featureValues == null) - { - featureValues = new HashMap<>(); - theMap.put(type, featureValues); - } - for (int[] range : mappedRanges) - { - addAtomSpecRange(featureValues, value, modelId, range[0], - range[1], mapping.getChain()); - } - } - } - } - - /** * Traverse the map of features/values/models/chains/positions to construct a * list of 'setattr' commands (one per distinct feature type and value). *

@@ -350,7 +111,8 @@ public class ChimeraCommands extends StructureCommandsBase * @param featureMap * @return */ - protected List setAttributes( + @Override + public List setAttributes( Map> featureMap) { List commands = new ArrayList<>(); @@ -398,13 +160,12 @@ public class ChimeraCommands extends StructureCommandsBase * @return */ protected StructureCommandI setAttribute(String attributeName, - String attributeValue, - AtomSpecModel atomSpecModel) + String attributeValue, AtomSpecModel atomSpecModel) { StringBuilder sb = new StringBuilder(128); sb.append("setattr res ").append(attributeName).append(" '") .append(attributeValue).append("' "); - sb.append(getAtomSpec(atomSpecModel, false)); + sb.append(getAtomSpec(atomSpecModel, AtomSpecType.RESIDUE_ONLY)); return new StructureCommand(sb.toString()); } @@ -417,23 +178,16 @@ public class ChimeraCommands extends StructureCommandsBase * @return * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html */ - protected static String makeAttributeName(String featureType) + @Override + protected String makeAttributeName(String featureType) { - StringBuilder sb = new StringBuilder(); - if (featureType != null) - { - for (char c : featureType.toCharArray()) - { - sb.append(Character.isLetterOrDigit(c) ? c : '_'); - } - } - String attName = NAMESPACE_PREFIX + sb.toString(); + String attName = super.makeAttributeName(featureType); /* * Chimera treats an attribute name ending in 'color' as colour-valued; * Jalview doesn't, so prevent this by appending an underscore */ - if (attName.toUpperCase().endsWith("COLOR")) + if (attName.toUpperCase(Locale.ROOT).endsWith("COLOR")) { attName += "_"; } @@ -469,8 +223,7 @@ public class ChimeraCommands extends StructureCommandsBase @Override public StructureCommandI focusView() { - // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/focus.html - return new StructureCommand("focus"); + return FOCUS_VIEW; } @Override @@ -510,7 +263,7 @@ public class ChimeraCommands extends StructureCommandsBase @Override public List superposeStructures(AtomSpecModel ref, - AtomSpecModel spec) + AtomSpecModel spec, AtomSpecType backbone) { /* * Form Chimera match command to match spec to ref @@ -521,15 +274,16 @@ public class ChimeraCommands extends StructureCommandsBase * @see https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/match.html */ StringBuilder cmd = new StringBuilder(); - String atomSpecAlphaOnly = getAtomSpec(spec, true); - String refSpecAlphaOnly = getAtomSpec(ref, true); - cmd.append("match ").append(atomSpecAlphaOnly).append(" ").append(refSpecAlphaOnly); + String atomSpecAlphaOnly = getAtomSpec(spec, backbone); + String refSpecAlphaOnly = getAtomSpec(ref, backbone); + cmd.append("match ").append(atomSpecAlphaOnly).append(" ") + .append(refSpecAlphaOnly); /* * show superposed residues as ribbon */ - String atomSpec = getAtomSpec(spec, false); - String refSpec = getAtomSpec(ref, false); + String atomSpec = getAtomSpec(spec, AtomSpecType.RESIDUE_ONLY); + String refSpec = getAtomSpec(ref, AtomSpecType.RESIDUE_ONLY); cmd.append("; ribbon "); cmd.append(atomSpec).append("|").append(refSpec).append("; focus"); @@ -570,12 +324,12 @@ public class ChimeraCommands extends StructureCommandsBase * 

    * 
    * @param model
-   * @param alphaOnly
+   * @param specType
    * @return
    * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/frameatom_spec.html
    */
   @Override
-  public String getAtomSpec(AtomSpecModel atomSpec, boolean alphaOnly)
+  public String getAtomSpec(AtomSpecModel atomSpec, AtomSpecType specType)
   {
     StringBuilder sb = new StringBuilder(128);
     boolean firstModel = true;
@@ -586,7 +340,7 @@ public class ChimeraCommands extends StructureCommandsBase
         sb.append("|");
       }
       firstModel = false;
-      appendModel(sb, model, atomSpec, alphaOnly);
+      appendModel(sb, model, atomSpec, specType);
     }
     return sb.toString();
   }
@@ -600,7 +354,7 @@ public class ChimeraCommands extends StructureCommandsBase
    * @param alphaOnly
    */
   protected void appendModel(StringBuilder sb, String model,
-          AtomSpecModel atomSpec, boolean alphaOnly)
+          AtomSpecModel atomSpec, AtomSpecType specType)
   {
     sb.append("#").append(model).append(":");
 
@@ -618,15 +372,18 @@ public class ChimeraCommands extends StructureCommandsBase
         firstPositionForModel = false;
       }
     }
-    if (alphaOnly)
+    if (specType == AtomSpecType.ALPHA)
     {
       /*
        * restrict to alpha carbon, no alternative locations
        * (needed to ensuring matching atom counts for superposition)
        */
-      // TODO @P instead if RNA - add nucleotide flag to AtomSpecModel?
       sb.append("@CA").append(NO_ALTLOCS);
     }
+    if (specType == AtomSpecType.PHOSPHATE)
+    {
+      sb.append("@P").append(NO_ALTLOCS);
+    }
   }
 
   @Override
@@ -641,31 +398,67 @@ public class ChimeraCommands extends StructureCommandsBase
     return new StructureCommand("open " + file);
   }
 
-  /**
-   * Overrides the default method to concatenate colour commands into one
-   */
   @Override
-  public List colourBySequence(
-          Map colourMap)
+  public StructureCommandI openSession(String filepath)
   {
-    List commands = new ArrayList<>();
-    StringBuilder sb = new StringBuilder(colourMap.size() * 20);
-    boolean first = true;
-    for (Object key : colourMap.keySet())
-    {
-      Color colour = (Color) key;
-      final AtomSpecModel colourData = colourMap.get(colour);
-      StructureCommandI command = getColourCommand(colourData, colour);
-      if (!first)
-      {
-        sb.append(getCommandSeparator());
-      }
-      first = false;
-      sb.append(command.getCommand());
-    }
+    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html
+    // this version of the command has no dependency on file extension
+    return new StructureCommand("open chimera:" + filepath);
+  }
 
-    commands.add(new StructureCommand(sb.toString()));
-    return commands;
+  @Override
+  public StructureCommandI closeViewer()
+  {
+    return CLOSE_CHIMERA;
+  }
+
+  @Override
+  public List startNotifications(String uri)
+  {
+    // https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/listen.html
+    List cmds = new ArrayList<>();
+    cmds.add(new StructureCommand("listen start models url " + uri));
+    cmds.add(new StructureCommand(
+            "listen start select prefix SelectionChanged url " + uri));
+    return cmds;
+  }
+
+  @Override
+  public List stopNotifications()
+  {
+    List cmds = new ArrayList<>();
+    cmds.add(STOP_NOTIFY_MODELS);
+    cmds.add(STOP_NOTIFY_SELECTION);
+    return cmds;
+  }
+
+  @Override
+  public StructureCommandI getSelectedResidues()
+  {
+    return GET_SELECTION;
+  }
+
+  @Override
+  public StructureCommandI listResidueAttributes()
+  {
+    return LIST_RESIDUE_ATTRIBUTES;
+  }
+
+  @Override
+  public StructureCommandI getResidueAttributes(String attName)
+  {
+    // this alternative command
+    // list residues spec ':*/attName' attr attName
+    // doesn't report 'None' values (which is good), but
+    // fails for 'average.bfactor' (which is bad):
+    return new StructureCommand("list residues attr '" + attName + "'");
+  }
+
+  @Override
+  public List centerViewOn(List residues)
+  {
+    // TODO Auto-generated method stub
+    return null;
   }
 
 }