/* * Jalview - A Sequence Alignment Editor and Viewer (Version 2.8.2) * Copyright (C) 2014 The Jalview Authors * * This file is part of Jalview. * * 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 Jalview. If not, see . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.structure; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.SequenceI; public class StructureMapping { String mappingDetails; SequenceI sequence; String pdbfile; String pdbid; String pdbchain; // Mapping index 0 is resNum, index 1 is atomNo int[][] mapping; public StructureMapping(SequenceI seq, String pdbfile, String pdbid, String chain, int[][] mapping, String mappingDetails) { sequence = seq; this.pdbfile = pdbfile; this.pdbid = pdbid; this.pdbchain = chain; this.mapping = mapping; this.mappingDetails = mappingDetails; } public SequenceI getSequence() { return sequence; } public String getChain() { return pdbchain; } public String getPdbId() { return pdbid; } /** * * @param seqpos * @return 0 or corresponding atom number for the sequence position */ public int getAtomNum(int seqpos) { if (mapping.length > seqpos) { return mapping[seqpos][1]; } else { return 0; } } /** * * @param seqpos * @return 0 or the corresponding residue number for the sequence position */ public int getPDBResNum(int seqpos) { if (mapping.length > seqpos) { return mapping[seqpos][0]; } else { return 0; } } /** * * @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++) { if (mapping[i][0] == pdbResNum) { return i; } } return -1; } /** * 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(); } ala_copy.remap(ds, mapping, 0, -1, 1); 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; } }