2 * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
3 * Copyright (C) $$Year-Rel$$ The Jalview Authors
5 * This file is part of Jalview.
7 * Jalview is free software: you can redistribute it and/or
8 * modify it under the terms of the GNU General Public License
9 * as published by the Free Software Foundation, either version 3
10 * of the License, or (at your option) any later version.
12 * Jalview is distributed in the hope that it will be useful, but
13 * WITHOUT ANY WARRANTY; without even the implied warranty
14 * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
15 * PURPOSE. See the GNU General Public License for more details.
17 * You should have received a copy of the GNU General Public License
18 * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
19 * The Jalview Authors are detailed in the 'AUTHORS' file.
21 package jalview.structure;
23 import jalview.datamodel.AlignmentAnnotation;
24 import jalview.datamodel.SequenceI;
26 import java.util.ArrayList;
27 import java.util.HashMap;
28 import java.util.List;
30 public class StructureMapping
33 * Space character constant, recommended for consistent representation when no
36 public static String NO_CHAIN = " ";
38 String mappingDetails;
48 public static final int UNASSIGNED_VALUE = -1;
50 private static final int PDB_RES_NUM_INDEX = 0;
52 private static final int PDB_ATOM_NUM_INDEX = 1;
54 // Mapping key is residue index while value is an array containing PDB resNum,
56 HashMap<Integer, int[]> mapping;
66 * a map from sequence to two values, { resNo, atomNo } in the
68 * @param mappingDetails
70 public StructureMapping(SequenceI seq, String pdbfile, String pdbid,
71 String chain, HashMap<Integer, int[]> mapping,
72 String mappingDetails)
75 this.pdbfile = pdbfile;
77 this.pdbchain = chain;
78 this.mapping = mapping;
79 this.mappingDetails = mappingDetails;
82 public SequenceI getSequence()
87 public String getChain()
92 public String getPdbId()
100 * @return 0 or corresponding atom number for the sequence position
102 public int getAtomNum(int seqpos)
104 int[] resNumAtomMap = mapping.get(seqpos);
105 if (resNumAtomMap != null)
107 return resNumAtomMap[PDB_ATOM_NUM_INDEX];
111 return UNASSIGNED_VALUE;
118 * @return 0 or the corresponding residue number for the sequence position
120 public int getPDBResNum(int seqpos)
122 int[] resNumAtomMap = mapping.get(seqpos);
123 if (resNumAtomMap != null)
125 return resNumAtomMap[PDB_RES_NUM_INDEX];
129 return UNASSIGNED_VALUE;
134 * Returns a (possibly empty) list of [start, end] residue positions in the
135 * mapped structure, corresponding to the given range of sequence positions
141 public List<int[]> getPDBResNumRanges(int fromSeqPos, int toSeqPos)
143 List<int[]> result = new ArrayList<int[]>();
147 for (int i = fromSeqPos; i <= toSeqPos; i++)
149 int resNo = getPDBResNum(i);
150 if (resNo == UNASSIGNED_VALUE)
152 continue; // no mapping from this sequence position
159 if (resNo >= startRes && resNo <= endRes)
161 // within the current range - no change
164 if (resNo == startRes - 1)
166 // extend beginning of current range
170 if (resNo == endRes + 1)
172 // extend end of current range
178 * resNo is not within or contiguous with last range,
179 * so write out the last range
181 result.add(new int[] { startRes, endRes });
187 * and add the last range
191 result.add(new int[] { startRes, endRes });
200 * @return -1 or the corresponding sequence position for a pdb residue number
202 public int getSeqPos(int pdbResNum)
204 for (Integer seqPos : mapping.keySet())
206 if (pdbResNum == getPDBResNum(seqPos))
211 return UNASSIGNED_VALUE;
215 * transfer a copy of an alignment annotation row in the PDB chain coordinate
216 * system onto the mapped sequence
219 * @return the copy that was remapped to the mapped sequence
220 * @note this method will create a copy and add it to the dataset sequence for
221 * the mapped sequence as well as the mapped sequence (if it is not a
224 public AlignmentAnnotation transfer(AlignmentAnnotation ana)
226 AlignmentAnnotation ala_copy = new AlignmentAnnotation(ana);
227 SequenceI ds = sequence;
228 while (ds.getDatasetSequence() != null)
230 ds = ds.getDatasetSequence();
232 // need to relocate annotation from pdb coordinates to local sequence
233 // -1,-1 doesn't look at pdbresnum but fails to remap sequence positions...
235 ala_copy.remap(ds, mapping, -1, -1, 0);
236 ds.addAlignmentAnnotation(ala_copy);
239 // mapping wasn't to an original dataset sequence, so we make a copy on
240 // the mapped sequence too
241 ala_copy = new AlignmentAnnotation(ala_copy);
242 sequence.addAlignmentAnnotation(ala_copy);
247 public String getMappingDetailsOutput()
249 return mappingDetails;