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.struture;
23 import java.util.ArrayList;
24 import java.util.HashSet;
25 import java.util.List;
27 import java.util.regex.Matcher;
28 import java.util.regex.Pattern;
30 import com.google.common.collect.Lists;
32 import jalview.datamodel.PDBEntry;
33 import jalview.datamodel.SequenceI;
34 import jalview.io.StructureFile;
35 import mc_view.PDBChain;
37 public class PDBEntryUtils
40 public static String inferChainId(SequenceI seq)
43 if (seq.getName().indexOf("|") > -1)
45 targetChainId = seq.getName()
46 .substring(seq.getName().lastIndexOf("|") + 1);
47 if (targetChainId.length() > 1)
49 if (targetChainId.trim().length() == 0)
55 // not a valid chain identifier
66 protected static Pattern id_and_chain=Pattern.compile("(\\d[0-9A-Za-z]{3})[_:]?(.+)*");
68 public static List<PDBEntry> inferPDBEntry(SequenceI seq)
70 Matcher matcher = id_and_chain.matcher(seq.getName());
71 if (matcher.matches())
73 String id = matcher.group(1);
74 PDBEntry pdbe = new PDBEntry();
76 if (matcher.groupCount() > 1)
78 pdbe.setChainCode(matcher.group(2));
88 * generate likely PDB IDs & chain codes from seq and ds that fit pdb
92 * @return empty list or one or more PDBEntry which match pdb.getId()
94 public static List<PDBEntry> selectPutativePDBe(SequenceI seq,
95 SequenceI ds, StructureFile pdb)
97 List<PDBEntry> putativePDBe = new ArrayList<PDBEntry>();
98 Set<PDBEntry> possiblePDBe=PDBEntryUtils.gatherPDBEntries(seq,true);
99 for (PDBEntry infPDBe: possiblePDBe)
101 if (infPDBe.getId().equalsIgnoreCase(pdb.getId()))
103 putativePDBe.add(infPDBe);
110 public static Set<PDBEntry> gatherPDBEntries(SequenceI seq,boolean inferFromName)
112 Set<PDBEntry> possiblePDBe=new HashSet<PDBEntry>();
115 if (seq.getAllPDBEntries()!=null) {
116 possiblePDBe.addAll(seq.getAllPDBEntries());
120 possiblePDBe.addAll(PDBEntryUtils.inferPDBEntry(seq));
122 seq = seq.getDatasetSequence();
128 public static PDBEntry selectPutativePDBEntry(List<PDBEntry> putativePDBe,
131 if (putativePDBe.isEmpty())
136 // check if there's a chaincode
137 PDBEntry putativeEntry = null;
138 boolean hasChainCodes;
139 // check for a chaincode mapping
140 for (PDBEntry pdbe : putativePDBe)
142 if (pdbe.getChainCode() != null)
144 hasChainCodes = true;
145 if (pdbe.getChainCode().equals(chain.id))
147 putativeEntry = pdbe;
148 return putativeEntry;