trunk/proteinstructure/PdbfilePdb.java

package proteinstructure;

import java.io.BufferedReader;
import java.io.File;
import java.io.FileNotFoundException;
import java.io.FileReader;
import java.io.IOException;
import java.util.ArrayList;
import java.util.Collections;
import java.util.HashMap;
import java.util.regex.Matcher;
import java.util.regex.Pattern;

public class PdbfilePdb extends Pdb {
        
        private static final String UNKNOWN_STRING ="Unknown";
        private static final String NULL_chainCode = "A";
        
        private String pdbfile;

        /**
         * Constructs Pdb object reading from pdb file given pdb chain code. Model will be DEFAULT_MODEL
         * @param pdbfile
         * @param pdbChainCode
         * @throws FileNotFoundException
         * @throws IOException
         * @throws PdbfileFormatError
         * @throws PdbChainCodeNotFoundError 
         */
        public PdbfilePdb (String pdbfile, String pdbChainCode) throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
                this(pdbfile,pdbChainCode,DEFAULT_MODEL);
        }
        
        /**
         * Constructs Pdb object reading from pdb file given pdb chain code and model serial
         * @param pdbfile
         * @param pdbChainCode
         * @param model_serial
         * @throws FileNotFoundException
         * @throws IOException
         * @throws PdbfileFormatError
         * @throws PdbChainCodeNotFoundError 
         */
        public PdbfilePdb (String pdbfile, String pdbChainCode, int model_serial) throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
                this.pdbfile = pdbfile;
                this.model=model_serial;
                this.pdbCode=UNKNOWN_STRING; // we initialise to unknown in case we don't find it in pdb file 
                this.pdbChainCode=pdbChainCode.toUpperCase();   // our convention: chain codes are upper case
                // we set chainCode to pdbChainCode except for case NULL where we use "A"
                this.chainCode=pdbChainCode;
                if (pdbChainCode.equals("NULL")) this.chainCode=NULL_chainCode;
                
                this.sequence=""; // we initialise it to empty string, then is set inread_pdb_data_from_file 
                
                read_pdb_data_from_file();
                
                // when reading from pdb file we have no information of residue numbers or author's (original) pdb residue number, so we fill the mapping with the residue numbers we know
                //TODO eventually we could assign our own internal residue numbers when reading from pdb and thus this map would be used
                this.resser2pdbresser = new HashMap<Integer, String>();
                this.pdbresser2resser = new HashMap<String, Integer>();
                for (int resser:resser2restype.keySet()){
                        resser2pdbresser.put(resser, String.valueOf(resser));
                        pdbresser2resser.put(String.valueOf(resser), resser);
                }
        }

        
        
        /**
         * To read the pdb data (atom coordinates, residue serials, atom serials) from file
         * chainCode gets set to internal identifier: if input chain code NULL then chainCode will be ' '
         * pdbCode gets set to the one parsed in HEADER or to 'Unknown' if not found
         * sequence gets set to the sequence read from ATOM lines (i.e. observed resdiues only)
         * @param pdbfile
         * @throws FileNotFoundException
         * @throws IOException
         * @throws PdbfileFormatError
         * @throws PdbChainCodeNotFoundError  
         */
        private void read_pdb_data_from_file() throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
                resser_atom2atomserial = new HashMap<String,Integer>();
                resser2restype = new HashMap<Integer,String>();
                atomser2coord = new HashMap<Integer,Double[]>();
                atomser2resser = new HashMap<Integer,Integer>();
                boolean empty = true; // controls whether we don't find any atom line for given pdbChainCode and model
                // we set chainCodeStr (for regex) to pdbChainCode except for case NULL where we use " " (NULL is a blank chain code in pdb files)
                String chainCodeStr=pdbChainCode;
                if (pdbChainCode.equals("NULL")) chainCodeStr=" ";
                
                int thismodel=DEFAULT_MODEL; // we initialise to DEFAULT_MODEL, in case file doesn't have MODEL lines 
                BufferedReader fpdb = new BufferedReader(new FileReader(new File(pdbfile)));
                int linecount=0;
                String line;
                while ((line = fpdb.readLine() ) != null ) {
                        linecount++;
                        Pattern p = Pattern.compile("^HEADER");
                        Matcher m = p.matcher(line);
                        if (m.find()){
                                Pattern ph = Pattern.compile("^HEADER.{56}(\\d\\w{3})");
                                Matcher mh = ph.matcher(line);
                                if (mh.find()) {
                                        pdbCode=mh.group(1).toLowerCase();
                                }
                        } else if (linecount==1) { // header not found and we are in line 1
                                // a HEADER is the minimum we ask at the moment for a pdb file to have, if we don't find it in line 1 we throw an exception
                                throw new PdbfileFormatError("The pdb file "+pdbfile+" doesn't seem to have the right format");
                        }
                        p = Pattern.compile("^MODEL\\s+(\\d+)");
                        m = p.matcher(line);
                        if (m.find()){
                                thismodel=Integer.parseInt(m.group(1));
                        }
                        if (thismodel!=model) continue; // we skip reading of atom lines if we are not in the desired model
                        p = Pattern.compile("^ATOM");
                        m = p.matcher(line);
                        if (m.find()){
                                //                                 serial    atom   res_type      chain            res_ser     x     y     z
                                Pattern pl = Pattern.compile(".{6}(.....).{2}(...).{1}(...).{1}"+chainCodeStr+"(.{4}).{4}(.{8})(.{8})(.{8})",Pattern.CASE_INSENSITIVE);
                                Matcher ml = pl.matcher(line);
                                if (ml.find()) {
                                        empty=false;
                                        int atomserial=Integer.parseInt(ml.group(1).trim());
                                        String atom = ml.group(2).trim();
                                        String res_type = ml.group(3).trim();
                                        int res_serial = Integer.parseInt(ml.group(4).trim());
                                        double x = Double.parseDouble(ml.group(5).trim());
                                        double y = Double.parseDouble(ml.group(6).trim());
                                        double z = Double.parseDouble(ml.group(7).trim());
                                        Double[] coords = {x, y, z};
                                        ArrayList<String> aalist=AA.aas();
                                        if (aalist.contains(res_type)) {
                                                atomser2coord.put(atomserial, coords);
                                                atomser2resser.put(atomserial, res_serial);
                                                resser2restype.put(res_serial, res_type);
                                                ArrayList<String> atomlist = aas2atoms.get(res_type);
                                                if (atomlist.contains(atom)){
                                                        resser_atom2atomserial.put(res_serial+"_"+atom, atomserial);
                                                }
                                        }                                       
                                }
                        }
                }
                fpdb.close();
                if (empty) {
                        //System.err.println("Couldn't find any atom line for given pdbChainCode: "+pdbChainCode+", model: "+model);
                        throw new PdbChainCodeNotFoundError("Couldn't find any ATOM line for given pdbChainCode: "+pdbChainCode+", model: "+model);
                }
                // now we read the sequence from the resser2restype HashMap
                // NOTE: we must make sure elsewhere that there are no unobserved residues, we can't check that here!
                ArrayList<Integer> ressers = new ArrayList<Integer>();
                for (int resser:resser2restype.keySet()) {
                        ressers.add(resser);
                }
                Collections.sort(ressers);
                for (int resser:ressers){
                        String oneletter = AA.threeletter2oneletter(resser2restype.get(resser));
                        sequence += oneletter;
                }
        }

}
Revision:	217
Committed:	Fri Jun 29 09:04:00 2007 UTC (17 years, 3 months ago) by stehr
File size:	6777 byte(s)
Log Message:	now casting pdb codes to lower and pdb chain codes to upper in all constructors
Line	User	Rev	File contents
1	duarte	207	package proteinstructure;
2
3			import java.io.BufferedReader;
4			import java.io.File;
5			import java.io.FileNotFoundException;
6			import java.io.FileReader;
7			import java.io.IOException;
8			import java.util.ArrayList;
9			import java.util.Collections;
10			import java.util.HashMap;
11			import java.util.regex.Matcher;
12			import java.util.regex.Pattern;
13
14			public class PdbfilePdb extends Pdb {
15
16	duarte	208	private static final String UNKNOWN_STRING ="Unknown";
17			private static final String NULL_chainCode = "A";
18
19	duarte	207	private String pdbfile;
20
21			/**
22			* Constructs Pdb object reading from pdb file given pdb chain code. Model will be DEFAULT_MODEL
23			* @param pdbfile
24			* @param pdbChainCode
25			* @throws FileNotFoundException
26			* @throws IOException
27	duarte	208	* @throws PdbfileFormatError
28	stehr	215	* @throws PdbChainCodeNotFoundError
29	duarte	207	*/
30	stehr	215	public PdbfilePdb (String pdbfile, String pdbChainCode) throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
31	duarte	207	this(pdbfile,pdbChainCode,DEFAULT_MODEL);
32			}
33
34			/**
35			* Constructs Pdb object reading from pdb file given pdb chain code and model serial
36			* @param pdbfile
37			* @param pdbChainCode
38			* @param model_serial
39			* @throws FileNotFoundException
40			* @throws IOException
41	duarte	208	* @throws PdbfileFormatError
42	stehr	215	* @throws PdbChainCodeNotFoundError
43	duarte	207	*/
44	stehr	215	public PdbfilePdb (String pdbfile, String pdbChainCode, int model_serial) throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
45	duarte	207	this.pdbfile = pdbfile;
46			this.model=model_serial;
47	duarte	208	this.pdbCode=UNKNOWN_STRING; // we initialise to unknown in case we don't find it in pdb file
48	stehr	217	this.pdbChainCode=pdbChainCode.toUpperCase(); // our convention: chain codes are upper case
49	duarte	208	// we set chainCode to pdbChainCode except for case NULL where we use "A"
50			this.chainCode=pdbChainCode;
51			if (pdbChainCode.equals("NULL")) this.chainCode=NULL_chainCode;
52
53			this.sequence=""; // we initialise it to empty string, then is set inread_pdb_data_from_file
54
55	duarte	207	read_pdb_data_from_file();
56	duarte	208
57			// when reading from pdb file we have no information of residue numbers or author's (original) pdb residue number, so we fill the mapping with the residue numbers we know
58			//TODO eventually we could assign our own internal residue numbers when reading from pdb and thus this map would be used
59			this.resser2pdbresser = new HashMap<Integer, String>();
60			this.pdbresser2resser = new HashMap<String, Integer>();
61			for (int resser:resser2restype.keySet()){
62			resser2pdbresser.put(resser, String.valueOf(resser));
63			pdbresser2resser.put(String.valueOf(resser), resser);
64			}
65	duarte	207	}
66
67
68
69			/**
70			* To read the pdb data (atom coordinates, residue serials, atom serials) from file
71			* chainCode gets set to internal identifier: if input chain code NULL then chainCode will be ' '
72			* pdbCode gets set to the one parsed in HEADER or to 'Unknown' if not found
73			* sequence gets set to the sequence read from ATOM lines (i.e. observed resdiues only)
74			* @param pdbfile
75			* @throws FileNotFoundException
76			* @throws IOException
77	duarte	208	* @throws PdbfileFormatError
78	stehr	215	* @throws PdbChainCodeNotFoundError
79	duarte	207	*/
80	stehr	215	private void read_pdb_data_from_file() throws FileNotFoundException, IOException, PdbfileFormatError, PdbChainCodeNotFoundError {
81	duarte	207	resser_atom2atomserial = new HashMap<String,Integer>();
82			resser2restype = new HashMap<Integer,String>();
83			atomser2coord = new HashMap<Integer,Double[]>();
84			atomser2resser = new HashMap<Integer,Integer>();
85			boolean empty = true; // controls whether we don't find any atom line for given pdbChainCode and model
86	duarte	208	// we set chainCodeStr (for regex) to pdbChainCode except for case NULL where we use " " (NULL is a blank chain code in pdb files)
87			String chainCodeStr=pdbChainCode;
88			if (pdbChainCode.equals("NULL")) chainCodeStr=" ";
89
90	duarte	207	int thismodel=DEFAULT_MODEL; // we initialise to DEFAULT_MODEL, in case file doesn't have MODEL lines
91			BufferedReader fpdb = new BufferedReader(new FileReader(new File(pdbfile)));
92	duarte	208	int linecount=0;
93	duarte	207	String line;
94			while ((line = fpdb.readLine() ) != null ) {
95	duarte	208	linecount++;
96	duarte	207	Pattern p = Pattern.compile("^HEADER");
97			Matcher m = p.matcher(line);
98			if (m.find()){
99			Pattern ph = Pattern.compile("^HEADER.{56}(\\d\\w{3})");
100			Matcher mh = ph.matcher(line);
101			if (mh.find()) {
102			pdbCode=mh.group(1).toLowerCase();
103			}
104	duarte	208	} else if (linecount==1) { // header not found and we are in line 1
105			// a HEADER is the minimum we ask at the moment for a pdb file to have, if we don't find it in line 1 we throw an exception
106			throw new PdbfileFormatError("The pdb file "+pdbfile+" doesn't seem to have the right format");
107	duarte	207	}
108			p = Pattern.compile("^MODEL\\s+(\\d+)");
109			m = p.matcher(line);
110			if (m.find()){
111			thismodel=Integer.parseInt(m.group(1));
112			}
113			if (thismodel!=model) continue; // we skip reading of atom lines if we are not in the desired model
114			p = Pattern.compile("^ATOM");
115			m = p.matcher(line);
116			if (m.find()){
117	duarte	208	// serial atom res_type chain res_ser x y z
118			Pattern pl = Pattern.compile(".{6}(.....).{2}(...).{1}(...).{1}"+chainCodeStr+"(.{4}).{4}(.{8})(.{8})(.{8})",Pattern.CASE_INSENSITIVE);
119	duarte	207	Matcher ml = pl.matcher(line);
120			if (ml.find()) {
121			empty=false;
122			int atomserial=Integer.parseInt(ml.group(1).trim());
123			String atom = ml.group(2).trim();
124			String res_type = ml.group(3).trim();
125			int res_serial = Integer.parseInt(ml.group(4).trim());
126			double x = Double.parseDouble(ml.group(5).trim());
127			double y = Double.parseDouble(ml.group(6).trim());
128			double z = Double.parseDouble(ml.group(7).trim());
129			Double[] coords = {x, y, z};
130			ArrayList<String> aalist=AA.aas();
131			if (aalist.contains(res_type)) {
132			atomser2coord.put(atomserial, coords);
133			atomser2resser.put(atomserial, res_serial);
134			resser2restype.put(res_serial, res_type);
135			ArrayList<String> atomlist = aas2atoms.get(res_type);
136			if (atomlist.contains(atom)){
137			resser_atom2atomserial.put(res_serial+"_"+atom, atomserial);
138			}
139			}
140			}
141			}
142			}
143			fpdb.close();
144	stehr	215	if (empty) {
145			//System.err.println("Couldn't find any atom line for given pdbChainCode: "+pdbChainCode+", model: "+model);
146			throw new PdbChainCodeNotFoundError("Couldn't find any ATOM line for given pdbChainCode: "+pdbChainCode+", model: "+model);
147			}
148	duarte	207	// now we read the sequence from the resser2restype HashMap
149			// NOTE: we must make sure elsewhere that there are no unobserved residues, we can't check that here!
150			ArrayList<Integer> ressers = new ArrayList<Integer>();
151			for (int resser:resser2restype.keySet()) {
152			ressers.add(resser);
153			}
154			Collections.sort(ressers);
155			for (int resser:ressers){
156			String oneletter = AA.threeletter2oneletter(resser2restype.get(resser));
157			sequence += oneletter;
158			}
159			}
160
161			}