X-Git-Url: http://source.jalview.org/gitweb/?a=blobdiff_plain;ds=sidebyside;f=src%2Fjalview%2Fstructure%2FStructureMapping.java;h=4174f5b8316eb82d900217207a4567d31ea1712d;hb=747167089ecf8d6afc70d417f5a20352e029bd95;hp=20c491ccc07be15affb4030f43c70b6ce357b422;hpb=2de8acfae59aced665e4c37ad0f7dcc2ed68818e;p=jalview.git
diff --git a/src/jalview/structure/StructureMapping.java b/src/jalview/structure/StructureMapping.java
index 20c491c..4174f5b 100644
--- a/src/jalview/structure/StructureMapping.java
+++ b/src/jalview/structure/StructureMapping.java
@@ -1,27 +1,41 @@
/*
- * Jalview - A Sequence Alignment Editor and Viewer (Development Version 2.4.1)
- * Copyright (C) 2009 AM Waterhouse, J Procter, G Barton, M Clamp, S Searle
+ * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
+ * Copyright (C) $$Year-Rel$$ The Jalview Authors
*
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
- * of the License, or (at your option) any later version.
+ * This file is part of Jalview.
*
- * This program is distributed in the hope that it will be useful,
- * but WITHOUT ANY WARRANTY; without even the implied warranty of
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- * GNU General Public License for more details.
+ * Jalview is free software: you can redistribute it and/or
+ * modify it under the terms of the GNU General Public License
+ * as published by the Free Software Foundation, either version 3
+ * of the License, or (at your option) any later version.
+ *
+ * Jalview is distributed in the hope that it will be useful, but
+ * WITHOUT ANY WARRANTY; without even the implied warranty
+ * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
+ * PURPOSE. See the GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
- * along with this program; if not, write to the Free Software
- * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA
+ * along with Jalview. If not, see .
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
*/
package jalview.structure;
-import jalview.datamodel.*;
+import jalview.datamodel.AlignmentAnnotation;
+import jalview.datamodel.Mapping;
+import jalview.datamodel.SequenceI;
+
+import java.util.ArrayList;
+import java.util.HashMap;
+import java.util.List;
public class StructureMapping
{
+ public static final int UNASSIGNED_VALUE = Integer.MIN_VALUE;
+
+ private static final int PDB_RES_NUM_INDEX = 0;
+
+ private static final int PDB_ATOM_NUM_INDEX = 1;
+
String mappingDetails;
SequenceI sequence;
@@ -32,11 +46,27 @@ public class StructureMapping
String pdbchain;
- // Mapping index 0 is resNum, index 1 is atomNo
- int[][] mapping;
+ // Mapping key is residue index while value is an array containing PDB resNum,
+ // and atomNo
+ HashMap mapping;
+ jalview.datamodel.Mapping seqToPdbMapping = null;
+
+ /**
+ * Constructor
+ *
+ * @param seq
+ * @param pdbfile
+ * @param pdbid
+ * @param chain
+ * @param mapping
+ * a map from sequence to two values, { resNo, atomNo } in the
+ * structure
+ * @param mappingDetails
+ */
public StructureMapping(SequenceI seq, String pdbfile, String pdbid,
- String chain, int[][] mapping, String mappingDetails)
+ String chain, HashMap mapping,
+ String mappingDetails)
{
sequence = seq;
this.pdbfile = pdbfile;
@@ -46,6 +76,14 @@ public class StructureMapping
this.mappingDetails = mappingDetails;
}
+ public StructureMapping(SequenceI seq, String pdbFile2, String pdbId2,
+ String chain, HashMap mapping2,
+ String mappingOutput, Mapping seqToPdbMapping)
+ {
+ this(seq, pdbFile2, pdbId2, chain, mapping2, mappingOutput);
+ this.seqToPdbMapping = seqToPdbMapping;
+ }
+
public SequenceI getSequence()
{
return sequence;
@@ -61,39 +99,270 @@ public class StructureMapping
return pdbid;
}
+ /**
+ *
+ * @param seqpos
+ * @return 0 or corresponding atom number for the sequence position
+ */
public int getAtomNum(int seqpos)
{
- if (mapping.length > seqpos)
+ int[] resNumAtomMap = mapping.get(seqpos);
+ if (resNumAtomMap != null)
{
- return mapping[seqpos][1];
+ return resNumAtomMap[PDB_ATOM_NUM_INDEX];
}
else
{
- return 0;
+ return UNASSIGNED_VALUE;
}
}
+ /**
+ *
+ * @param seqpos
+ * @return UNASSIGNED_VALUE or the corresponding residue number for the
+ * sequence position
+ */
public int getPDBResNum(int seqpos)
{
- if (mapping.length > seqpos)
+ int[] resNumAtomMap = mapping.get(seqpos);
+ if (resNumAtomMap != null)
{
- return mapping[seqpos][0];
+ return resNumAtomMap[PDB_RES_NUM_INDEX];
}
else
{
- return 0;
+ return UNASSIGNED_VALUE;
}
}
+ /**
+ * Returns a (possibly empty) list of [start, end] residue positions in the
+ * mapped structure, corresponding to the given range of sequence positions
+ *
+ * @param fromSeqPos
+ * @param toSeqPos
+ * @return
+ */
+ public List getPDBResNumRanges(int fromSeqPos, int toSeqPos)
+ {
+ List result = new ArrayList<>();
+ int startRes = -1;
+ int endRes = -1;
+
+ for (int i = fromSeqPos; i <= toSeqPos; i++)
+ {
+ int resNo = getPDBResNum(i);
+ if (resNo == UNASSIGNED_VALUE)
+ {
+ continue; // no mapping from this sequence position
+ }
+ if (startRes == -1)
+ {
+ startRes = resNo;
+ endRes = resNo;
+ }
+ if (resNo >= startRes && resNo <= endRes)
+ {
+ // within the current range - no change
+ continue;
+ }
+ if (resNo == startRes - 1)
+ {
+ // extend beginning of current range
+ startRes--;
+ continue;
+ }
+ if (resNo == endRes + 1)
+ {
+ // extend end of current range
+ endRes++;
+ continue;
+ }
+
+ /*
+ * resNo is not within or contiguous with last range,
+ * so write out the last range
+ */
+ result.add(new int[] { startRes, endRes });
+ startRes = resNo;
+ endRes = resNo;
+ }
+
+ /*
+ * and add the last range
+ */
+ if (startRes != -1)
+ {
+ result.add(new int[] { startRes, endRes });
+ }
+
+ return result;
+ }
+
+ /**
+ *
+ * @param pdbResNum
+ * @return -1 or the corresponding sequence position for a pdb residue number
+ */
public int getSeqPos(int pdbResNum)
{
- for (int i = 0; i < mapping.length; i++)
+ for (Integer seqPos : mapping.keySet())
{
- if (mapping[i][0] == pdbResNum)
+ if (pdbResNum == getPDBResNum(seqPos))
{
- return i;
+ return seqPos;
}
}
- return -1;
+ return UNASSIGNED_VALUE;
+ }
+
+ /**
+ * transfer a copy of an alignment annotation row in the PDB chain coordinate
+ * system onto the mapped sequence
+ *
+ * @param ana
+ * @return the copy that was remapped to the mapped sequence
+ * @note this method will create a copy and add it to the dataset sequence for
+ * the mapped sequence as well as the mapped sequence (if it is not a
+ * dataset sequence).
+ */
+ public AlignmentAnnotation transfer(AlignmentAnnotation ana)
+ {
+ AlignmentAnnotation ala_copy = new AlignmentAnnotation(ana);
+ SequenceI ds = sequence;
+ while (ds.getDatasetSequence() != null)
+ {
+ ds = ds.getDatasetSequence();
+ }
+ // need to relocate annotation from pdb coordinates to local sequence
+ // -1,-1 doesn't look at pdbresnum but fails to remap sequence positions...
+
+ ala_copy.remap(ds, mapping, -1, -1, 0);
+ ds.addAlignmentAnnotation(ala_copy);
+ if (ds != sequence)
+ {
+ // mapping wasn't to an original dataset sequence, so we make a copy on
+ // the mapped sequence too
+ ala_copy = new AlignmentAnnotation(ala_copy);
+ sequence.addAlignmentAnnotation(ala_copy);
+ }
+ return ala_copy;
+ }
+
+ public String getMappingDetailsOutput()
+ {
+ return mappingDetails;
+ }
+
+ public HashMap getMapping()
+ {
+ return mapping;
+ }
+
+ public Mapping getSeqToPdbMapping()
+ {
+ return seqToPdbMapping;
+ }
+
+ /**
+ * A hash function that satisfies the contract that if two mappings are
+ * equal(), they have the same hashCode
+ */
+ @Override
+ public int hashCode()
+ {
+ final int prime = 31;
+ int result = 1;
+ result = prime * result
+ + ((mappingDetails == null) ? 0 : mappingDetails.hashCode());
+ result = prime * result
+ + ((pdbchain == null) ? 0 : pdbchain.hashCode());
+ result = prime * result + ((pdbfile == null) ? 0 : pdbfile.hashCode());
+ result = prime * result + ((pdbid == null) ? 0 : pdbid.hashCode());
+ result = prime * result
+ + ((seqToPdbMapping == null) ? 0 : seqToPdbMapping.hashCode());
+ result = prime * result
+ + ((sequence == null) ? 0 : sequence.hashCode());
+ return result;
+ }
+
+ @Override
+ public boolean equals(Object obj)
+ {
+ if (this == obj)
+ {
+ return true;
+ }
+ if (obj == null)
+ {
+ return false;
+ }
+ if (getClass() != obj.getClass())
+ {
+ return false;
+ }
+ StructureMapping other = (StructureMapping) obj;
+ if (mappingDetails == null)
+ {
+ if (other.mappingDetails != null)
+ {
+ return false;
+ }
+ }
+ else if (!mappingDetails.equals(other.mappingDetails))
+ {
+ return false;
+ }
+ if (pdbchain == null)
+ {
+ if (other.pdbchain != null)
+ {
+ return false;
+ }
+ }
+ else if (!pdbchain.equals(other.pdbchain))
+ {
+ return false;
+ }
+ if (pdbfile == null)
+ {
+ if (other.pdbfile != null)
+ {
+ return false;
+ }
+ }
+ else if (!pdbfile.equals(other.pdbfile))
+ {
+ return false;
+ }
+ if (pdbid == null)
+ {
+ if (other.pdbid != null)
+ {
+ return false;
+ }
+ }
+ else if (!pdbid.equals(other.pdbid))
+ {
+ return false;
+ }
+ if (seqToPdbMapping == null)
+ {
+ if (other.seqToPdbMapping != null)
+ {
+ return false;
+ }
+ }
+ else if (!seqToPdbMapping.equals(other.seqToPdbMapping))
+ {
+ return false;
+ }
+ if (sequence != other.sequence)
+ {
+ return false;
+ }
+
+ return true;
}
}