owl/trunk/genGraph.java

import gnu.getopt.Getopt;

import java.io.BufferedReader;
import java.io.File;
import java.io.FileReader;
import java.io.IOException;
import java.sql.SQLException;


import proteinstructure.Graph;
import proteinstructure.Pdb;
import proteinstructure.PdbChainCodeNotFoundError;
import proteinstructure.PdbCodeNotFoundError;
import proteinstructure.PdbaseInconsistencyError;
import proteinstructure.PdbasePdb;
import proteinstructure.PdbfileFormatError;
import proteinstructure.PdbfilePdb;
import tools.MySQLConnection;


public class genGraph {
        /*------------------------------ constants ------------------------------*/
        
        public static final String                      PDB_DB = "pdbase";
        public static final String                      DB_HOST = "white";                                                              
        public static final String                      DB_USER = getUserName();
        public static final String                      DB_PWD = "nieve";
        public static final String                      DSSP_EXE = "/project/StruPPi/bin/dssp";
        public static final String                      DSSP_PARAMS = "--";

        //public static double                  cutoff = 4.2;
        //public static String                  edgeType = "ALL";
        
        /*---------------------------- private methods --------------------------*/
        /** 
         * Get user name from operating system (for use as database username). 
         * */
        private static String getUserName() {
                String user = null;
                user = System.getProperty("user.name");
                if(user == null) {
                        System.err.println("Could not get user name from operating system.");
                }
                return user;
        }
        
        public static void main(String[] args) throws IOException {
                
                
                String help = "Usage, 3 options:\n" +
                                "1)  genGraph -i <listfile> -d <distance_cutoff> -t <contact_type> -o <output_dir> [-D <pdbase_db>] \n" +
                                "2)  genGraph -p <pdb_code> -c <chain_pdb_code> -d <distance_cutoff> -t <contact_type> -o <output_dir> [-D <pdbase_db>] \n" +
                                "3)  genGraph -f <pdbfile> -c <chain_pdb_code> -d <distance_cutoff> -t <contact_type> -o <output_dir> \n" +
                                "In case 2) also a list of comma separated pdb codes and chain codes can be specified, e.g. -p 1bxy,1jos -c A,A\n" +
                                "If pdbase_db not specified, the default pdbase will be used\n"; 

                String listfile = "";
                String[] pdbCodes = null;
                String[] pdbChainCodes = null;
                String pdbfile = "";
                String pdbaseDb = PDB_DB;
                String edgeType = "";
                double cutoff = 0.0;
                String outputDir = "";
                
                Getopt g = new Getopt("genGraph", args, "i:p:c:f:d:t:o:D:h?");
                int c;
                while ((c = g.getopt()) != -1) {
                        switch(c){
                        case 'i':
                                listfile = g.getOptarg();
                                break;
                        case 'p':
                                pdbCodes = g.getOptarg().split(",");
                                break;
                        case 'c':
                                pdbChainCodes = g.getOptarg().split(",");
                                break;
                        case 'f':
                                pdbfile = g.getOptarg();
                                break;
                        case 'd':
                                cutoff = Double.valueOf(g.getOptarg());
                                break;
                        case 't':
                                edgeType = g.getOptarg();
                                break;
                        case 'o':
                                outputDir = g.getOptarg();
                                break;
                        case 'D':
                                pdbaseDb = g.getOptarg();
                                break;
                        case 'h':
                        case '?':
                                System.out.println(help);
                                System.exit(0);
                                break; // getopt() already printed an error
                        }
                }

                if (outputDir.equals("") || edgeType.equals("") || cutoff==0.0) {
                        System.err.println("Some missing option");
                        System.err.println(help);
                        System.exit(1);
                }
                if (listfile.equals("") && pdbCodes==null && pdbfile.equals("")){
                        System.err.println("Either a listfile, some pdb codes/chain codes or a pdbfile must be given");
                        System.err.println(help);
                        System.exit(1);
                }
                if ((!listfile.equals("") && pdbCodes!=null) || (!listfile.equals("") && !pdbfile.equals("")) || (pdbCodes!=null && !pdbfile.equals(""))) {
                        System.err.println("Options -p/-c, -i and -f/-c are exclusive. Use only one of them");
                        System.err.println(help);
                        System.exit(1);                 
                }

                
                MySQLConnection conn = null;            

                try{
                        conn = new MySQLConnection(DB_HOST, DB_USER, DB_PWD);
                } catch (Exception e) {
                        System.err.println("Error opening database connection. Exiting");
                        System.exit(1);
                }
                
                
                if (pdbfile.equals("")){
                        
                        if (!listfile.equals("")) {                     
                                BufferedReader fpdb = new BufferedReader(new FileReader(listfile));
                                String line = "";
                                int numLines = 0;
                                fpdb.mark(100000);
                                while ((line = fpdb.readLine() ) != null ) {
                                        numLines++;
                                }
                                fpdb.reset();
                                pdbCodes = new String[numLines];
                                pdbChainCodes = new String[numLines];
                                numLines = 0;
                                while ((line = fpdb.readLine() ) != null ) {
                                        pdbCodes[numLines] = line.split("\\s")[0].toLowerCase();
                                        pdbChainCodes[numLines] = line.split("\\s")[1];
                                        numLines++;
                                }
                        }

                        int numPdbs = 0;

                        for (int i=0;i<pdbCodes.length;i++) {
                                String pdbCode = pdbCodes[i];
                                String pdbChainCode = pdbChainCodes[i];

                                if(pdbChainCode == null) {
                                        pdbChainCode = "NULL";
                                }

                                
                                try {
                                        Pdb pdb = new PdbasePdb(pdbCode, pdbChainCode, pdbaseDb, conn);

                                        // get graph
                                        Graph graph = pdb.get_graph(edgeType, cutoff);

                                        File outputFile = new File(outputDir,pdbCode+"_"+pdbChainCode+"_"+edgeType+"_"+cutoff+".graph");
                                        graph.write_graph_to_file(outputFile.getAbsolutePath());

                                        System.out.println("Wrote "+outputFile.getAbsolutePath());
                                        numPdbs++;

                                } catch (PdbaseInconsistencyError e) {
                                        System.err.println("Inconsistency in " + pdbCode + pdbChainCode);
                                } catch (PdbCodeNotFoundError e) {
                                        System.err.println("Couldn't find pdb code "+pdbCode);
                                } catch (SQLException e) {
                                        e.printStackTrace();
                                } catch (PdbChainCodeNotFoundError e) {
                                        System.err.println("Couldn't find pdb chain code "+pdbChainCode+" for pdb code "+pdbCode);
                                }

                        }

                        // output results
                        System.out.println("Number of structures done successfully: " + numPdbs);


                } else {
                        String pdbChainCode = pdbChainCodes[0];
                        try {
                                Pdb pdb = new PdbfilePdb(pdbfile,pdbChainCode);
                                if (!pdb.hasSecondaryStructure()) {
                                        pdb.runDssp(DSSP_EXE, DSSP_PARAMS);
                                }
                                Graph graph = pdb.get_graph(edgeType, cutoff);

                                File outputFile = new File(outputDir,pdb.getPdbCode()+"_"+pdbChainCode+"_"+edgeType+"_"+cutoff+".graph");
                                graph.write_graph_to_file(outputFile.getAbsolutePath());
                                System.out.println("Wrote graph file "+outputFile.getAbsolutePath()+" from pdb file "+pdbfile);
                                
                        } catch (PdbfileFormatError e) {
                                System.err.println("pdb file "+pdbfile+" doesn't have right format");
                        } catch (PdbChainCodeNotFoundError e) {
                                System.err.println("chain code "+pdbChainCode+" wasn't found in file "+pdbfile);        
                        }
                }
        }

}
Revision:	277
Committed:	Tue Aug 14 10:54:24 2007 UTC (17 years, 1 month ago) by duarte
File size:	6413 byte(s)
Log Message:	New script genGraph (generates graph to files) Better error messages in both
Line	User	Rev	File contents
1	duarte	277	import gnu.getopt.Getopt;
2
3			import java.io.BufferedReader;
4			import java.io.File;
5			import java.io.FileReader;
6			import java.io.IOException;
7			import java.sql.SQLException;
8
9
10			import proteinstructure.Graph;
11			import proteinstructure.Pdb;
12			import proteinstructure.PdbChainCodeNotFoundError;
13			import proteinstructure.PdbCodeNotFoundError;
14			import proteinstructure.PdbaseInconsistencyError;
15			import proteinstructure.PdbasePdb;
16			import proteinstructure.PdbfileFormatError;
17			import proteinstructure.PdbfilePdb;
18			import tools.MySQLConnection;
19
20
21			public class genGraph {
22			/------------------------------ constants ------------------------------/
23
24			public static final String PDB_DB = "pdbase";
25			public static final String DB_HOST = "white";
26			public static final String DB_USER = getUserName();
27			public static final String DB_PWD = "nieve";
28			public static final String DSSP_EXE = "/project/StruPPi/bin/dssp";
29			public static final String DSSP_PARAMS = "--";
30
31			//public static double cutoff = 4.2;
32			//public static String edgeType = "ALL";
33
34			/---------------------------- private methods --------------------------/
35			/**
36			* Get user name from operating system (for use as database username).
37			* */
38			private static String getUserName() {
39			String user = null;
40			user = System.getProperty("user.name");
41			if(user == null) {
42			System.err.println("Could not get user name from operating system.");
43			}
44			return user;
45			}
46
47			public static void main(String[] args) throws IOException {
48
49
50			String help = "Usage, 3 options:\n" +
51			"1) genGraph -i <listfile> -d <distance_cutoff> -t <contact_type> -o <output_dir> [-D <pdbase_db>] \n" +
52			"2) genGraph -p <pdb_code> -c <chain_pdb_code> -d <distance_cutoff> -t <contact_type> -o <output_dir> [-D <pdbase_db>] \n" +
53			"3) genGraph -f <pdbfile> -c <chain_pdb_code> -d <distance_cutoff> -t <contact_type> -o <output_dir> \n" +
54			"In case 2) also a list of comma separated pdb codes and chain codes can be specified, e.g. -p 1bxy,1jos -c A,A\n" +
55			"If pdbase_db not specified, the default pdbase will be used\n";
56
57			String listfile = "";
58			String[] pdbCodes = null;
59			String[] pdbChainCodes = null;
60			String pdbfile = "";
61			String pdbaseDb = PDB_DB;
62			String edgeType = "";
63			double cutoff = 0.0;
64			String outputDir = "";
65
66			Getopt g = new Getopt("genGraph", args, "i:p:c:f:d:t:o:D:h?");
67			int c;
68			while ((c = g.getopt()) != -1) {
69			switch(c){
70			case 'i':
71			listfile = g.getOptarg();
72			break;
73			case 'p':
74			pdbCodes = g.getOptarg().split(",");
75			break;
76			case 'c':
77			pdbChainCodes = g.getOptarg().split(",");
78			break;
79			case 'f':
80			pdbfile = g.getOptarg();
81			break;
82			case 'd':
83			cutoff = Double.valueOf(g.getOptarg());
84			break;
85			case 't':
86			edgeType = g.getOptarg();
87			break;
88			case 'o':
89			outputDir = g.getOptarg();
90			break;
91			case 'D':
92			pdbaseDb = g.getOptarg();
93			break;
94			case 'h':
95			case '?':
96			System.out.println(help);
97			System.exit(0);
98			break; // getopt() already printed an error
99			}
100			}
101
102			if (outputDir.equals("") \|\| edgeType.equals("") \|\| cutoff==0.0) {
103			System.err.println("Some missing option");
104			System.err.println(help);
105			System.exit(1);
106			}
107			if (listfile.equals("") && pdbCodes==null && pdbfile.equals("")){
108			System.err.println("Either a listfile, some pdb codes/chain codes or a pdbfile must be given");
109			System.err.println(help);
110			System.exit(1);
111			}
112			if ((!listfile.equals("") && pdbCodes!=null) \|\| (!listfile.equals("") && !pdbfile.equals("")) \|\| (pdbCodes!=null && !pdbfile.equals(""))) {
113			System.err.println("Options -p/-c, -i and -f/-c are exclusive. Use only one of them");
114			System.err.println(help);
115			System.exit(1);
116			}
117
118
119			MySQLConnection conn = null;
120
121			try{
122			conn = new MySQLConnection(DB_HOST, DB_USER, DB_PWD);
123			} catch (Exception e) {
124			System.err.println("Error opening database connection. Exiting");
125			System.exit(1);
126			}
127
128
129			if (pdbfile.equals("")){
130
131			if (!listfile.equals("")) {
132			BufferedReader fpdb = new BufferedReader(new FileReader(listfile));
133			String line = "";
134			int numLines = 0;
135			fpdb.mark(100000);
136			while ((line = fpdb.readLine() ) != null ) {
137			numLines++;
138			}
139			fpdb.reset();
140			pdbCodes = new String[numLines];
141			pdbChainCodes = new String[numLines];
142			numLines = 0;
143			while ((line = fpdb.readLine() ) != null ) {
144			pdbCodes[numLines] = line.split("\\s")[0].toLowerCase();
145			pdbChainCodes[numLines] = line.split("\\s")[1];
146			numLines++;
147			}
148			}
149
150			int numPdbs = 0;
151
152			for (int i=0;i<pdbCodes.length;i++) {
153			String pdbCode = pdbCodes[i];
154			String pdbChainCode = pdbChainCodes[i];
155
156			if(pdbChainCode == null) {
157			pdbChainCode = "NULL";
158			}
159
160
161			try {
162			Pdb pdb = new PdbasePdb(pdbCode, pdbChainCode, pdbaseDb, conn);
163
164			// get graph
165			Graph graph = pdb.get_graph(edgeType, cutoff);
166
167			File outputFile = new File(outputDir,pdbCode+"_"+pdbChainCode+"_"+edgeType+"_"+cutoff+".graph");
168			graph.write_graph_to_file(outputFile.getAbsolutePath());
169
170			System.out.println("Wrote "+outputFile.getAbsolutePath());
171			numPdbs++;
172
173			} catch (PdbaseInconsistencyError e) {
174			System.err.println("Inconsistency in " + pdbCode + pdbChainCode);
175			} catch (PdbCodeNotFoundError e) {
176			System.err.println("Couldn't find pdb code "+pdbCode);
177			} catch (SQLException e) {
178			e.printStackTrace();
179			} catch (PdbChainCodeNotFoundError e) {
180			System.err.println("Couldn't find pdb chain code "+pdbChainCode+" for pdb code "+pdbCode);
181			}
182
183			}
184
185			// output results
186			System.out.println("Number of structures done successfully: " + numPdbs);
187
188
189			} else {
190			String pdbChainCode = pdbChainCodes[0];
191			try {
192			Pdb pdb = new PdbfilePdb(pdbfile,pdbChainCode);
193			if (!pdb.hasSecondaryStructure()) {
194			pdb.runDssp(DSSP_EXE, DSSP_PARAMS);
195			}
196			Graph graph = pdb.get_graph(edgeType, cutoff);
197
198			File outputFile = new File(outputDir,pdb.getPdbCode()+"_"+pdbChainCode+"_"+edgeType+"_"+cutoff+".graph");
199			graph.write_graph_to_file(outputFile.getAbsolutePath());
200			System.out.println("Wrote graph file "+outputFile.getAbsolutePath()+" from pdb file "+pdbfile);
201
202			} catch (PdbfileFormatError e) {
203			System.err.println("pdb file "+pdbfile+" doesn't have right format");
204			} catch (PdbChainCodeNotFoundError e) {
205			System.err.println("chain code "+pdbChainCode+" wasn't found in file "+pdbfile);
206			}
207			}
208			}
209
210			}