*/
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;
public class ChimeraCommands
{
+ public static final String NAMESPACE_PREFIX = "jv_";
+
/**
- * utility to construct the commands to colour chains by the given alignment
- * for passing to Chimera
- *
- * @returns Object[] { Object[] { <model being coloured>,
+ * Constructs Chimera commands to colour residues as per the Jalview alignment
*
+ * @param ssm
+ * @param files
+ * @param sequence
+ * @param sr
+ * @param fr
+ * @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<Color, 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 };
}
/**
* @return
*/
protected static List<String> buildColourCommands(
- Map<Color, AtomSpecModel> colourMap)
+ Map<Object, AtomSpecModel> colourMap)
{
/*
* This version concatenates all commands into a single String (semi-colon
* 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 (Color colour : colourMap.keySet())
+ for (Object key : colourMap.keySet())
{
+ Color colour = (Color) key;
String colourCode = ColorUtils.toTkCode(colour);
if (!firstColour)
{
}
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
* Ordering is by order of addition (for colours and positions), natural ordering (for models and chains)
* </pre>
*/
- protected static Map<Color, AtomSpecModel> buildColoursMap(
+ 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<Color, AtomSpecModel> colourMap = new LinkedHashMap<Color, 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)
{
- addColourRange(colourMap, lastColour, pdbfnum, startPos,
+ addAtomSpecRange(colourMap, lastColour, pdbfnum, startPos,
lastPos, lastChain);
}
startPos = pos;
// final colour range
if (lastColour != null)
{
- addColourRange(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 colourMap
- * @param colour
+ * @param map
+ * @param value
* @param model
* @param startPos
* @param endPos
* @param chain
*/
- protected static void addColourRange(
-Map<Color, AtomSpecModel> colourMap,
- Color colour, 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)
{
- // refactor for reuse as addRange
/*
* Get/initialize map of data for the colour
*/
- AtomSpecModel colourData = colourMap.get(colour);
- if (colourData == null)
+ AtomSpecModel atomSpec = map.get(value);
+ if (atomSpec == null)
{
- colourData = new AtomSpecModel();
- colourMap.put(colour, colourData);
+ atomSpec = new AtomSpecModel();
+ map.put(value, atomSpec);
}
- colourData.addRange(model, startPos, endPos, chain);
+ atomSpec.addRange(model, startPos, endPos, chain);
}
/**
- * Constructs and returns a set of Chimera commands to set attributes on
- * residues corresponding to features in Jalview.
+ * 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 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<Integer, Map<String, List<int[]>>>> featureMap = buildFeaturesMap(
- ssm, files, seqs, fr, alignment);
+ Map<String, Map<Object, AtomSpecModel>> featureMap = buildFeaturesMap(
+ ssm, files, seqs, viewPanel);
- List<String> colourCommands = buildSetAttributeCommands(featureMap);
+ List<String> commands = buildSetAttributeCommands(featureMap);
StructureMappingcommandSet cs = new StructureMappingcommandSet(
ChimeraCommands.class, null,
- colourCommands.toArray(new String[colourCommands.size()]));
+ commands.toArray(new String[commands.size()]));
return cs;
}
/**
* <pre>
* Helper method to build a map of
- * { featureType, {modelNumber, {chain, {list of from-to ranges} } } }
+ * { featureType, { feature value, AtomSpecModel } }
* </pre>
*
* @param ssm
* @param files
* @param seqs
- * @param fr
- * @param alignment
+ * @param viewPanel
* @return
*/
- protected static Map<String, Map<Integer, Map<String, List<int[]>>>> buildFeaturesMap(
- StructureSelectionManager ssm, String[] files,
- SequenceI[][] seqs, FeatureRenderer fr, AlignmentI alignment)
+ protected static Map<String, Map<Object, AtomSpecModel>> buildFeaturesMap(
+ StructureSelectionManager ssm, String[] files, SequenceI[][] seqs,
+ AlignmentViewPanel viewPanel)
{
- Map<String, Map<Integer, Map<String, List<int[]>>>> theMap = new HashMap<String, Map<Integer, Map<String, List<int[]>>>>();
+ Map<String, Map<Object, AtomSpecModel>> theMap = new LinkedHashMap<>();
- List<String> visibleFeatures = fr.getDisplayedFeatureTypes();
- if (visibleFeatures.isEmpty())
+ FeatureRenderer fr = viewPanel.getFeatureRenderer();
+ if (fr == null)
{
return theMap;
}
-
+
+ AlignViewportI viewport = viewPanel.getAlignViewport();
+ List<String> visibleFeatures = fr.getDisplayedFeatureTypes();
+
/*
- * traverse mappings to structures
+ * 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]);
continue;
}
- int lastPos = -1;
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);
- if (mapping[m].getSequence() == seq && sp > -1)
+ StructureMapping structureMapping = mapping[m];
+ if (structureMapping.getSequence() == seq && sp > -1)
{
- SequenceI asp = alignment.getSequenceAt(sp);
-
/*
- * traverse each sequence for its mapped positions
+ * found a sequence with a mapping to a structure;
+ * now scan its features
*/
- for (int r = 0; r < asp.getLength(); r++)
+ if (!visibleFeatures.isEmpty())
{
- // no mapping to gaps in sequence
- if (Comparison.isGap(asp.getCharAt(r)))
- {
- continue;
- }
- int residuePos = asp.findPosition(r);
- int pos = mapping[m].getPDBResNum(residuePos);
+ scanSequenceFeatures(visibleFeatures, structureMapping, seq,
+ theMap, pdbfnum);
+ }
+ if (showLinkedFeatures)
+ {
+ scanComplementFeatures(complementRenderer, structureMapping,
+ seq, theMap, pdbfnum);
+ }
+ }
+ }
+ }
+ }
+ return theMap;
+ }
- if (pos < 1 || pos == lastPos)
- {
- continue;
- }
- final String chain = mapping[m].getChain();
+ /**
+ * 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();
- /*
- * record any features at this position, with the model, chain
- * and residue number they map to
- */
- List<SequenceFeature> features = fr.findFeaturesAtRes(asp,
- residuePos);
- for (SequenceFeature feature : features)
- {
- if (!visibleFeatures.contains(feature))
- {
- continue;
- }
- }
+ /*
+ * 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
+ * @param seq
+ * @param theMap
+ * @param modelNumber
+ */
+ protected static void scanSequenceFeatures(List<String> visibleFeatures,
+ StructureMapping mapping, SequenceI seq,
+ Map<String, Map<Object, AtomSpecModel>> theMap, int modelNumber)
+ {
+ List<SequenceFeature> 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;
}
- return theMap;
+
+ List<int[]> 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<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], mapping.getChain());
+ }
+ }
+ }
}
/**
- * Traverse the map of features/models/chains/positions to construct a list of
- * 'setattr' commands (one per feature type). The format of each command is
+ * Traverse the map of features/values/models/chains/positions to construct a
+ * list of 'setattr' commands (one per distinct feature type and value).
+ * <p>
+ * The format of each command is
*
* <pre>
* <blockquote> setattr r <featureName> " " #modelnumber:range.chain
- * e.g. setattr r jv:chain " " #0:2.B,4.B,9-12.B|#1:1.A,2-6.A,...
+ * e.g. setattr r jv:chain <value> #0:2.B,4.B,9-12.B|#1:1.A,2-6.A,...
* </blockquote>
* </pre>
- * <p>
- * Note we are not (currently) setting attribute values, only the type
- * (presence) of each attribute. This is to avoid overloading the Chimera REST
- * interface by sending too many distinct commands. Analysis by feature values
- * may still be performed in Jalview, on selections created in Chimera.
*
* @param featureMap
* @return
- * @see http
- * ://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/frameatom_spec
- * .html
*/
protected static List<String> buildSetAttributeCommands(
- Map<String, Map<Integer, Map<String, List<int[]>>>> featureMap)
+ Map<String, Map<Object, AtomSpecModel>> featureMap)
{
- List<String> commands = new ArrayList<String>();
+ List<String> commands = new ArrayList<>();
for (String featureType : featureMap.keySet())
{
- StringBuilder sb = new StringBuilder(128);
- featureType = featureType.replace(" ", "_");
- sb.append("setattr r jv:").append(featureType).append(" \" \" ");
- final Map<Integer, Map<String, List<int[]>>> featureData = featureMap
- .get(featureType);
- sb.append(getAtomSpec(featureData));
- commands.add(sb.toString());
+ String attributeName = makeAttributeName(featureType);
+
+ /*
+ * clear down existing attributes for this feature
+ */
+ // 'problem' - sets attribute to None on all residues - overkill?
+ // commands.add("~setattr r " + attributeName + " :*");
+
+ Map<Object, AtomSpecModel> values = featureMap.get(featureType);
+ for (Object value : values.keySet())
+ {
+ /*
+ * 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);
+ 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());
+ }
}
return commands;
}
+ /**
+ * Makes a prefixed and valid Chimera attribute name. A jv_ prefix is applied
+ * for a 'Jalview' namespace, and any non-alphanumeric character is converted
+ * to an underscore.
+ *
+ * @param featureType
+ * @return
+ *
+ * <pre>
+ * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/midas/setattr.html
+ * </pre>
+ */
+ protected static 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();
+
+ /*
+ * 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"))
+ {
+ attName += "_";
+ }
+
+ return attName;
+ }
+
}
git://source.jalview.org / jalview.git / blobdiff