import java.util.List;
import jalview.api.StructureSelectionManagerProvider;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
import jalview.structure.AtomSpec;
import jalview.structure.StructureListener;
+import jalview.structure.StructureMapping;
import jalview.structure.StructureSelectionManager;
import jalview.util.Comparison;
import jalview.util.MessageManager;
private boolean nucleotide;
/**
+ * Data bean class to simplify parameterisation in superposeStructures
+ */
+ protected class SuperposeData
+ {
+ /**
+ * Constructor with alignment width argument
+ *
+ * @param width
+ */
+ public SuperposeData(int width)
+ {
+ pdbResNo = new int[width];
+ }
+
+ public String filename;
+
+ public String pdbId;
+
+ public String chain = "";
+
+ public boolean isRna;
+
+ /*
+ * The pdb residue number (if any) mapped to each column of the alignment
+ */
+ public int[] pdbResNo;
+ }
+
+ /**
* Constructor
*
* @param ssm
}
}
+ @Override
+ public abstract void highlightAtoms(List<AtomSpec> atoms);
+
+ protected boolean isNucleotide()
+ {
+ return this.nucleotide;
+ }
+
/**
* Returns a readable description of all mappings for the wrapped pdbfile to
* any mapped sequences
return sb.toString();
}
- @Override
- public void highlightAtoms(List<AtomSpec> atoms)
+ /**
+ * Returns the mapped structure position for a given aligned column of a given
+ * sequence, or -1 if the column is gapped, beyond the end of the sequence, or
+ * not mapped to structure.
+ *
+ * @param seq
+ * @param alignedPos
+ * @param mapping
+ * @return
+ */
+ protected int getMappedPosition(SequenceI seq, int alignedPos,
+ StructureMapping mapping)
{
- if (atoms != null)
+ if (alignedPos >= seq.getLength())
{
- for (AtomSpec atom : atoms)
+ return -1;
+ }
+
+ if (Comparison.isGap(seq.getCharAt(alignedPos)))
+ {
+ return -1;
+ }
+ int seqPos = seq.findPosition(alignedPos);
+ int pos = mapping.getPDBResNum(seqPos);
+ return pos;
+ }
+
+ /**
+ * Helper method to identify residues that can participate in a structure
+ * superposition command. For each structure, identify a sequence in the
+ * alignment which is mapped to the structure. Identify non-gapped columns in
+ * the sequence which have a mapping to a residue in the structure. Returns
+ * the index of the first structure that has a mapping to the alignment.
+ *
+ * @param alignment
+ * the sequence alignment which is the basis of structure
+ * superposition
+ * @param matched
+ * an array of booleans, indexed by alignment column, where true
+ * indicates that every structure has a mapped residue present in the
+ * column (so the column can participate in structure alignment)
+ * @param structures
+ * an array of data beans corresponding to pdb file index
+ * @return
+ */
+ protected int findSuperposableResidues(AlignmentI alignment,
+ boolean[] matched, SuperposeData[] structures)
+ {
+ int refStructure = -1;
+ String[] files = getPdbFile();
+ for (int pdbfnum = 0; pdbfnum < files.length; pdbfnum++)
+ {
+ StructureMapping[] mappings = getSsm().getMapping(files[pdbfnum]);
+ int lastPos = -1;
+
+ /*
+ * Find the first mapped sequence (if any) for this PDB entry which is in
+ * the alignment
+ */
+ final int seqCountForPdbFile = getSequence()[pdbfnum].length;
+ for (int s = 0; s < seqCountForPdbFile; s++)
{
- highlightAtom(atom.getAtomIndex(), atom.getPdbResNum(),
- atom.getChain(), atom.getPdbFile());
+ for (StructureMapping mapping : mappings)
+ {
+ final SequenceI theSequence = getSequence()[pdbfnum][s];
+ if (mapping.getSequence() == theSequence
+ && alignment.findIndex(theSequence) > -1)
+ {
+ if (refStructure < 0)
+ {
+ refStructure = pdbfnum;
+ }
+ for (int r = 0; r < matched.length; r++)
+ {
+ if (!matched[r])
+ {
+ continue;
+ }
+ int pos = getMappedPosition(theSequence, r, mapping);
+ if (pos < 1 || pos == lastPos)
+ {
+ matched[r] = false;
+ continue;
+ }
+ lastPos = pos;
+ structures[pdbfnum].pdbResNo[r] = pos;
+ }
+ String chain = mapping.getChain();
+ if (chain != null && chain.trim().length() > 0)
+ {
+ structures[pdbfnum].chain = chain;
+ }
+ structures[pdbfnum].pdbId = mapping.getPdbId();
+ structures[pdbfnum].isRna = theSequence.getRNA() != null;
+ // move on to next pdb file
+ s = seqCountForPdbFile;
+ break;
+ }
+ }
}
}
+ return refStructure;
}
- protected abstract void highlightAtom(int atomIndex, int pdbResNum,
- String chain, String pdbFile);
-
- protected boolean isNucleotide()
+ /**
+ * Returns true if the structure viewer has loaded all of the files of
+ * interest (identified by the file mapping having been set up), or false if
+ * any are still not loaded after a timeout interval.
+ *
+ * @param files
+ */
+ protected boolean waitForFileLoad(String[] files)
{
- return this.nucleotide;
+ /*
+ * give up after 10 secs plus 1 sec per file
+ */
+ long starttime = System.currentTimeMillis();
+ long endTime = 10000 + 1000 * files.length + starttime;
+ String notLoaded = null;
+
+ boolean waiting = true;
+ while (waiting && System.currentTimeMillis() < endTime)
+ {
+ waiting = false;
+ for (String file : files)
+ {
+ notLoaded = file;
+ try
+ {
+ StructureMapping[] sm = getSsm().getMapping(file);
+ if (sm == null || sm.length == 0)
+ {
+ waiting = true;
+ }
+ } catch (Throwable x)
+ {
+ waiting = true;
+ }
+ }
+ }
+
+ if (waiting)
+ {
+ System.err
+ .println("Timed out waiting for structure viewer to load file "
+ + notLoaded);
+ return false;
+ }
+ return true;
}
}
\ No newline at end of file
git://source.jalview.org / jalview.git / blobdiff