/* * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$) * Copyright (C) $$Year-Rel$$ 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.datamodel; import java.util.Collections; import java.util.Enumeration; import java.util.Hashtable; import jalview.io.StructureFile; import jalview.util.CaseInsensitiveString; public class PDBEntry { /** * constant for storing chain code in properties table */ private static final String CHAIN_ID = "chain_code"; private Hashtable properties; private static final int PDB_ID_LENGTH = 4; /** * property set when id is a 'manufactured' identifier from the structure * data's filename */ private static final String FAKED_ID = "faked_pdbid"; /** * property set when the id is authoritative, and should be used in preference * to any identifiers in the structure data */ private static final String AUTHORITATIVE_ID = "authoritative_pdbid"; private String file; private String type; private String id; private StructureFile sf = null; public enum Type { // TODO is FILE needed; if not is this enum needed, or can we // use FileFormatI for PDB, MMCIF? PDB("pdb", "pdb"), MMCIF("mmcif", "cif"), BCIF("bcif", "bcif"), FILE("?", "?"); /* * file extension for cached structure file; must be one that * is recognised by Chimera 'open' command * @see https://www.cgl.ucsf.edu/chimera/current/docs/UsersGuide/filetypes.html */ String ext; /* * format specifier used in dbfetch request * @see http://www.ebi.ac.uk/Tools/dbfetch/dbfetch/dbfetch.databases#pdb */ String format; private Type(String fmt, String ex) { format = fmt; ext = ex; } public String getFormat() { return format; } public String getExtension() { return ext; } /** * case insensitive matching for Type enum * * @param value * @return */ public static Type getType(String value) { for (Type t : Type.values()) { if (t.toString().equalsIgnoreCase(value)) { return t; } } return null; } /** * case insensitive equivalence for strings resolving to PDBEntry type * * @param t * @return */ public boolean matches(String t) { return (this.toString().equalsIgnoreCase(t)); } } /** * Answers true if obj is a PDBEntry with the same id and chain code (both * ignoring case), file, type and properties */ @Override public boolean equals(Object obj) { if (obj == null || !(obj instanceof PDBEntry)) { return false; } if (obj == this) { return true; } PDBEntry o = (PDBEntry) obj; /* * note that chain code is stored as a property wrapped by a * CaseInsensitiveString, so we are in effect doing a * case-insensitive comparison of chain codes */ boolean idMatches = id == o.id || (id != null && id.equalsIgnoreCase(o.id)); boolean fileMatches = file == o.file || (file != null && file.equals(o.file)); boolean typeMatches = type == o.type || (type != null && type.equals(o.type)); if (idMatches && fileMatches && typeMatches) { return properties == o.properties || (properties != null && properties.equals(o.properties)); } return false; } /** * Default constructor */ public PDBEntry() { } public PDBEntry(String pdbId, String chain, PDBEntry.Type type, String filePath) { init(pdbId, chain, type, filePath); } /** * @param pdbId * @param chain * @param entryType * @param filePath */ void init(String pdbId, String chain, PDBEntry.Type entryType, String filePath) { this.id = pdbId; this.type = entryType == null ? null : entryType.toString(); this.file = filePath; setChainCode(chain); } /** * Copy constructor. * * @param entry */ public PDBEntry(PDBEntry entry) { file = entry.file; type = entry.type; id = entry.id; if (entry.properties != null) { properties = (Hashtable) entry.properties.clone(); } } /** * Make a PDBEntry from a DBRefEntry. The accession code is used for the PDB * id, but if it is 5 characters in length, the last character is removed and * set as the chain code instead. * * @param dbr */ public PDBEntry(DBRefEntry dbr) { if (!DBRefSource.PDB.equals(dbr.getSource())) { throw new IllegalArgumentException( "Invalid source: " + dbr.getSource()); } String pdbId = dbr.getAccessionId(); String chainCode = null; if (pdbId.length() == PDB_ID_LENGTH + 1) { char chain = pdbId.charAt(PDB_ID_LENGTH); if (('a' <= chain && chain <= 'z') || ('A' <= chain && chain <= 'Z')) { pdbId = pdbId.substring(0, PDB_ID_LENGTH); chainCode = String.valueOf(chain); } } init(pdbId, chainCode, null, null); } public void setFile(String f) { this.file = f; } public String getFile() { return file; } public void setType(String t) { this.type = t; } public void setType(PDBEntry.Type type) { this.type = type == null ? null : type.toString(); } public String getType() { return type; } public void setId(String id) { this.id = id; } public String getId() { return id; } public void setProperty(String key, Object value) { if (this.properties == null) { this.properties = new Hashtable(); } properties.put(key, value); } public Object getProperty(String key) { return properties == null ? null : properties.get(key); } /** * Returns an enumeration of the keys of this object's properties (or an empty * enumeration if it has no properties) * * @return */ public Enumeration getProperties() { if (properties == null) { return Collections.emptyEnumeration(); } return properties.keys(); } /** * * @return null or a string for associated chain IDs */ public String getChainCode() { return (properties == null || properties.get(CHAIN_ID) == null) ? null : properties.get(CHAIN_ID).toString(); } /** * Sets a non-case-sensitive property for the given chain code. Two PDBEntry * objects which differ only in the case of their chain code are considered * equal. This avoids duplication of objects in lists of PDB ids. * * @param chainCode */ public void setChainCode(String chainCode) { if (chainCode == null) { deleteProperty(CHAIN_ID); } else { setProperty(CHAIN_ID, new CaseInsensitiveString(chainCode)); } } /** * Deletes the property with the given key, and returns the deleted value (or * null) */ Object deleteProperty(String key) { Object result = null; if (properties != null) { result = properties.remove(key); } return result; } @Override public String toString() { return id; } /** * Getter provided for Castor binding only. Application code should call * getProperty() or getProperties() instead. * * @deprecated * @see #getProperty(String) * @see #getProperties() * @see jalview.ws.dbsources.Uniprot#getUniprotEntries * @return */ @Deprecated public Hashtable getProps() { return properties; } /** * Setter provided for Castor binding only. Application code should call * setProperty() instead. * * @deprecated * @return */ @Deprecated public void setProps(Hashtable props) { properties = props; } /** * Answers true if this object is either equivalent to, or can be 'improved' * by, the given entry. *

* If newEntry has the same id (ignoring case), and doesn't have a conflicting * file spec or chain code, then update this entry from its file and/or chain * code. * * @param newEntry * @return true if modifications were made */ public boolean updateFrom(PDBEntry newEntry) { if (this.equals(newEntry)) { return true; } String newId = newEntry.getId(); if (newId == null || getId() == null) { return false; // shouldn't happen } boolean idMatches = getId().equalsIgnoreCase(newId); /* * Don't update if associated with different structure files */ String newFile = newEntry.getFile(); if (newFile != null && getFile() != null) { if (!newFile.equals(getFile())) { return false; } else { // files match. if (!idMatches) { // this shouldn't happen, but could do if the id from the // file is not the same as the id from the authority that provided // the file if (!newEntry.fakedPDBId() && !isAuthoritative()) { return false; } // otherwise we can update } } } else { // one has data, one doesn't .. if (!idMatches) { return false; } // otherwise maybe can update } /* * Don't update if associated with different chains (ignoring case) */ String newChain = newEntry.getChainCode(); if (newChain != null && newChain.length() > 0 && getChainCode() != null && getChainCode().length() > 0 && !getChainCode().equalsIgnoreCase(newChain)) { return false; } /* * set file path if not already set */ String newType = newEntry.getType(); if (getFile() == null && newFile != null) { setFile(newFile); setType(newType); } /* * set file type if new entry has it and we don't * (for the case where file was not updated) */ if (getType() == null && newType != null) { setType(newType); } /* * set chain if not already set (we excluded differing * chains earlier) (ignoring case change only) */ if (newChain != null && newChain.length() > 0 && !newChain.equalsIgnoreCase(getChainCode())) { setChainCode(newChain); } /* * copy any new or modified properties */ Enumeration newProps = newEntry.getProperties(); while (newProps.hasMoreElements()) { /* * copy properties unless value matches; this defends against changing * the case of chain_code which is wrapped in a CaseInsensitiveString */ String key = newProps.nextElement(); Object value = newEntry.getProperty(key); if (FAKED_ID.equals(key) || AUTHORITATIVE_ID.equals(key)) { // we never update the fake ID property continue; } if (!value.equals(getProperty(key))) { setProperty(key, value); } } return true; } public void setAuthoritative(boolean isAuthoritative) { setProperty(AUTHORITATIVE_ID, Boolean.valueOf(isAuthoritative)); } /** * * @return true if the identifier should be preferred over any identifiers * embedded in the structure data */ public boolean isAuthoritative() { if (_hasProperty(AUTHORITATIVE_ID)) { return ((Boolean) getProperty(AUTHORITATIVE_ID)); } return false; } /** * set when Jalview has manufactured the ID using a local filename * * @return */ public boolean fakedPDBId() { if (_hasProperty(FAKED_ID)) { return true; } return false; } public void setFakedPDBId(boolean faked) { if (faked) { setProperty(FAKED_ID, Boolean.TRUE); } else { if (properties != null) { properties.remove(FAKED_ID); } } } private boolean _hasProperty(final String key) { return (properties != null && properties.containsKey(key)); } private static final String RETRIEVE_FROM = "RETRIEVE_FROM"; private static final String PROVIDER = "PROVIDER"; private static final String MODELPAGE = "PROVIDERPAGE"; /** * Permanent URI for retrieving the original structure data * * @param urlStr */ public void setRetrievalUrl(String urlStr) { setProperty(RETRIEVE_FROM, urlStr); } public boolean hasRetrievalUrl() { return _hasProperty(RETRIEVE_FROM); } /** * get the Permanent URI for retrieving the original structure data */ public String getRetrievalUrl() { return (String) getProperty(RETRIEVE_FROM); } /** * Data provider name - from 3D Beacons * * @param provider */ public void setProvider(String provider) { setProperty(PROVIDER, provider); } /** * Get Data provider name - from 3D Beacons * */ public String getProvider() { return (String) getProperty(PROVIDER); } /** * Permanent URI for retrieving the original structure data * * @param urlStr */ public void setProviderPage(String urlStr) { setProperty(MODELPAGE, urlStr); } /** * get the Permanent URI for retrieving the original structure data */ public String getProviderPage() { return (String) getProperty(MODELPAGE); } public boolean hasProviderPage() { return _hasProperty(MODELPAGE); } public boolean hasProvider() { return _hasProperty(PROVIDER); } public StructureFile getStructureFile() { return sf; } public void setStructureFile(StructureFile f) { sf = f; } public boolean hasStructureFile() { return sf != null && sf.inFile != null && sf.inFile.exists(); } }