*/
package jalview.ext.rbvi.chimera;
+import jalview.api.AlignViewportI;
+import jalview.api.AlignmentViewPanel;
import jalview.api.FeatureRenderer;
import jalview.api.SequenceRenderer;
import jalview.datamodel.AlignmentI;
+import jalview.datamodel.HiddenColumns;
+import jalview.datamodel.MappedFeatures;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
+import jalview.gui.Desktop;
+import jalview.renderer.seqfeatures.FeatureColourFinder;
import jalview.structure.StructureMapping;
import jalview.structure.StructureMappingcommandSet;
import jalview.structure.StructureSelectionManager;
import java.util.List;
import java.util.Map;
-import MCview.PDBChain;
-
/**
* Routines for generating Chimera commands for Jalview/Chimera binding
*
public class ChimeraCommands
{
- private static final String NAMESPACE_PREFIX = "jv_";
+ public static final String NAMESPACE_PREFIX = "jv_";
/**
* Constructs Chimera commands to colour residues as per the Jalview alignment
* @param sequence
* @param sr
* @param fr
- * @param alignment
+ * @param viewPanel
* @return
*/
- public static StructureMappingcommandSet getColourBySequenceCommand(
+ public static StructureMappingcommandSet[] getColourBySequenceCommand(
StructureSelectionManager ssm, String[] files,
- SequenceI[][] sequence, SequenceRenderer sr, FeatureRenderer fr,
- AlignmentI alignment)
+ SequenceI[][] sequence, SequenceRenderer sr,
+ AlignmentViewPanel viewPanel)
{
- Map<Object, AtomSpecModel> colourMap = buildColoursMap(
- ssm, files, sequence, sr, fr, alignment);
+ Map<Object, AtomSpecModel> colourMap = buildColoursMap(ssm, files,
+ sequence, sr, viewPanel);
List<String> colourCommands = buildColourCommands(colourMap);
ChimeraCommands.class, null,
colourCommands.toArray(new String[colourCommands.size()]));
- return cs;
+ return new StructureMappingcommandSet[] { cs };
}
/**
* delimited). If length limit issues arise, refactor to return one color
* command per colour.
*/
- List<String> commands = new ArrayList<String>();
+ List<String> commands = new ArrayList<>();
StringBuilder sb = new StringBuilder(256);
boolean firstColour = true;
for (Object key : colourMap.keySet())
}
sb.append("color ").append(colourCode).append(" ");
firstColour = false;
- final AtomSpecModel colourData = colourMap
- .get(colour);
+ final AtomSpecModel colourData = colourMap.get(colour);
sb.append(colourData.getAtomSpec());
}
commands.add(sb.toString());
/**
* <pre>
- * Build a data structure which maps contiguous subsequences for each colour.
- * This generates a data structure from which we can easily generate the
- * Chimera command for colour by sequence.
+ * Build a data structure which records contiguous subsequences for each colour.
+ * From this we can easily generate the Chimera command for colour by sequence.
* Color
* Model number
* Chain
*/
protected static Map<Object, AtomSpecModel> buildColoursMap(
StructureSelectionManager ssm, String[] files,
- SequenceI[][] sequence, SequenceRenderer sr, FeatureRenderer fr,
- AlignmentI alignment)
+ SequenceI[][] sequence, SequenceRenderer sr,
+ AlignmentViewPanel viewPanel)
{
- Map<Object, AtomSpecModel> colourMap = new LinkedHashMap<Object, AtomSpecModel>();
+ FeatureRenderer fr = viewPanel.getFeatureRenderer();
+ FeatureColourFinder finder = new FeatureColourFinder(fr);
+ AlignViewportI viewport = viewPanel.getAlignViewport();
+ HiddenColumns cs = viewport.getAlignment().getHiddenColumns();
+ AlignmentI al = viewport.getAlignment();
+ Map<Object, AtomSpecModel> colourMap = new LinkedHashMap<>();
Color lastColour = null;
+
for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
{
StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
{
final SequenceI seq = sequence[pdbfnum][s];
if (mapping[m].getSequence() == seq
- && (sp = alignment.findIndex(seq)) > -1)
+ && (sp = al.findIndex(seq)) > -1)
{
- SequenceI asp = alignment.getSequenceAt(sp);
+ SequenceI asp = al.getSequenceAt(sp);
for (int r = 0; r < asp.getLength(); r++)
{
// no mapping to gaps in sequence
continue;
}
- Color colour = sr.getResidueColour(seq, r, fr);
+ Color colour = sr.getResidueColour(seq, r, finder);
+
+ /*
+ * darker colour for hidden regions
+ */
+ if (!cs.isVisible(r))
+ {
+ colour = Color.GRAY;
+ }
+
final String chain = mapping[m].getChain();
/*
{
if (startPos != -1)
{
- addRange(colourMap, lastColour, pdbfnum, startPos,
+ addAtomSpecRange(colourMap, lastColour, pdbfnum, startPos,
lastPos, lastChain);
}
startPos = pos;
// final colour range
if (lastColour != null)
{
- addRange(colourMap, lastColour, pdbfnum, startPos,
+ addAtomSpecRange(colourMap, lastColour, pdbfnum, startPos,
lastPos, lastChain);
}
// break;
}
/**
- * Helper method to add one contiguous colour range to the colour map.
+ * Helper method to add one contiguous range to the AtomSpec model for the given
+ * value (creating the model if necessary). As used by Jalview, {@code value} is
+ * <ul>
+ * <li>a colour, when building a 'colour structure by sequence' command</li>
+ * <li>a feature value, when building a 'set Chimera attributes from features'
+ * command</li>
+ * </ul>
*
* @param map
- * @param key
+ * @param value
* @param model
* @param startPos
* @param endPos
* @param chain
*/
- protected static void addRange(Map<Object, AtomSpecModel> map,
- Object key, int model, int startPos, int endPos, String chain)
+ protected static void addAtomSpecRange(Map<Object, AtomSpecModel> map,
+ Object value, int model, int startPos, int endPos, String chain)
{
/*
* Get/initialize map of data for the colour
*/
- AtomSpecModel atomSpec = map.get(key);
+ AtomSpecModel atomSpec = map.get(value);
if (atomSpec == null)
{
atomSpec = new AtomSpecModel();
- map.put(key, atomSpec);
+ map.put(value, atomSpec);
}
atomSpec.addRange(model, startPos, endPos, chain);
* @param ssm
* @param files
* @param seqs
- * @param fr
- * @param alignment
+ * @param viewPanel
* @return
*/
public static StructureMappingcommandSet getSetAttributeCommandsForFeatures(
- StructureSelectionManager ssm, String[] files,
- SequenceI[][] seqs, FeatureRenderer fr, AlignmentI alignment)
+ StructureSelectionManager ssm, String[] files, SequenceI[][] seqs,
+ AlignmentViewPanel viewPanel)
{
Map<String, Map<Object, AtomSpecModel>> featureMap = buildFeaturesMap(
- ssm, files, seqs, fr, alignment);
+ ssm, files, seqs, viewPanel);
List<String> commands = buildSetAttributeCommands(featureMap);
* @param ssm
* @param files
* @param seqs
- * @param fr
- * @param alignment
+ * @param viewPanel
* @return
*/
protected static Map<String, Map<Object, AtomSpecModel>> buildFeaturesMap(
- StructureSelectionManager ssm, String[] files,
- SequenceI[][] seqs, FeatureRenderer fr, AlignmentI alignment)
+ StructureSelectionManager ssm, String[] files, SequenceI[][] seqs,
+ AlignmentViewPanel viewPanel)
{
- Map<String, Map<Object, AtomSpecModel>> theMap = new LinkedHashMap<String, Map<Object, AtomSpecModel>>();
+ Map<String, Map<Object, AtomSpecModel>> theMap = new LinkedHashMap<>();
+
+ FeatureRenderer fr = viewPanel.getFeatureRenderer();
+ if (fr == null)
+ {
+ return theMap;
+ }
+ AlignViewportI viewport = viewPanel.getAlignViewport();
List<String> visibleFeatures = fr.getDisplayedFeatureTypes();
- if (visibleFeatures.isEmpty())
+
+ /*
+ * if alignment is showing features from complement, we also transfer
+ * these features to the corresponding mapped structure residues
+ */
+ boolean showLinkedFeatures = viewport.isShowComplementFeatures();
+ List<String> 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++)
{
StructureMapping[] mapping = ssm.getMapping(files[pdbfnum]);
{
final SequenceI seq = seqs[pdbfnum][seqNo];
int sp = alignment.findIndex(seq);
- if (mapping[m].getSequence() == seq && sp > -1)
+ StructureMapping structureMapping = mapping[m];
+ if (structureMapping.getSequence() == seq && sp > -1)
{
/*
* found a sequence with a mapping to a structure;
* now scan its features
*/
- SequenceI asp = alignment.getSequenceAt(sp);
-
- scanSequenceFeatures(visibleFeatures, mapping[m], asp, theMap,
- pdbfnum);
+ if (!visibleFeatures.isEmpty())
+ {
+ scanSequenceFeatures(visibleFeatures, structureMapping, seq,
+ theMap, pdbfnum);
+ }
+ if (showLinkedFeatures)
+ {
+ scanComplementFeatures(complementRenderer, structureMapping,
+ seq, theMap, pdbfnum);
+ }
}
}
}
}
/**
- * 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
+ * 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<String, Map<Object, AtomSpecModel>> theMap, int 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<int[]> 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<Object, AtomSpecModel> 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
StructureMapping mapping, SequenceI seq,
Map<String, Map<Object, AtomSpecModel>> theMap, int modelNumber)
{
- SequenceFeature[] sfs = seq.getSequenceFeatures();
- if (sfs == null)
- {
- return;
- }
-
+ List<SequenceFeature> sfs = seq.getFeatures().getPositionalFeatures(
+ visibleFeatures.toArray(new String[visibleFeatures.size()]));
for (SequenceFeature sf : sfs)
{
String type = sf.getType();
- if (!visibleFeatures.contains(type) || suppressFeature(type))
+
+ /*
+ * Don't copy features which originated from Chimera
+ */
+ if (JalviewChimeraBinding.CHIMERA_FEATURE_GROUP
+ .equals(sf.getFeatureGroup()))
{
continue;
}
+
List<int[]> mappedRanges = mapping.getPDBResNumRanges(sf.getBegin(),
sf.getEnd());
value = type;
}
float score = sf.getScore();
- if (score != 0f && score != Float.NaN)
+ if (score != 0f && !Float.isNaN(score))
{
value = Float.toString(score);
}
Map<Object, AtomSpecModel> featureValues = theMap.get(type);
if (featureValues == null)
{
- featureValues = new HashMap<Object, AtomSpecModel>();
+ featureValues = new HashMap<>();
theMap.put(type, featureValues);
}
for (int[] range : mappedRanges)
{
- addRange(featureValues, value, modelNumber, range[0], range[1],
- mapping.getChain());
+ addAtomSpecRange(featureValues, value, modelNumber, range[0],
+ range[1], mapping.getChain());
}
}
}
}
/**
- * Answers true if the feature type is one we don't wish to propagate to
- * Chimera - for now, RESNUM
- *
- * @param type
- * @return
- */
- static boolean suppressFeature(String type)
- {
- return PDBChain.RESNUM_FEATURE.equals(type);
- }
-
- /**
* Traverse the map of features/values/models/chains/positions to construct a
* list of 'setattr' commands (one per distinct feature type and value).
* <p>
protected static List<String> buildSetAttributeCommands(
Map<String, Map<Object, AtomSpecModel>> featureMap)
{
- List<String> commands = new ArrayList<String>();
+ List<String> commands = new ArrayList<>();
for (String featureType : featureMap.keySet())
{
String attributeName = makeAttributeName(featureType);
/*
* for each distinct value recorded for this feature type,
* add a command to set the attribute on the mapped residues
+ * Put values in single quotes, encoding any embedded single quotes
*/
StringBuilder sb = new StringBuilder(128);
- sb.append("setattr r ").append(attributeName).append(" \"")
- .append(value.toString()).append("\" ");
+ String featureValue = value.toString();
+ featureValue = featureValue.replaceAll("\\'", "'");
+ sb.append("setattr r ").append(attributeName).append(" '")
+ .append(featureValue).append("' ");
sb.append(values.get(value).getAtomSpec());
commands.add(sb.toString());
}
* to an underscore.
*
* @param featureType
- * @return <pre>
- * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
- * </pre>
+ * @return
+ *
+ * <pre>
+ * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
+ * </pre>
*/
protected static String makeAttributeName(String featureType)
{
git://source.jalview.org / jalview.git / blobdiff