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import java.io.File; |
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import java.io.FileNotFoundException; |
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import java.io.FileOutputStream; |
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import java.io.IOException; |
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import java.io.PrintWriter; |
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import java.sql.SQLException; |
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import java.util.Formatter; |
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import proteinstructure.AAinfo; |
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import proteinstructure.ConformationsNotSameSizeError; |
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import proteinstructure.Graph; |
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import proteinstructure.Pdb; |
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System.exit(1); |
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} |
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if (baseName.contains(".")) { |
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System.err.println("Basename can't contain a dot (not allowed by tinker). Exiting"); |
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System.exit(1); |
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} |
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if (!AAinfo.isValidContactType(ct) || ct.contains("ALL")) { |
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System.err.println("Invalid contact type specified. Exiting"); |
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System.exit(1); |
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} |
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if (n>999) { |
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System.err.println("Maximum number of models is 999. Specify a lower value. Exiting"); |
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System.exit(1); |
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} |
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boolean doublecm = false; |
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String ct1 = ct; |
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String ct2 = ct; |
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// defining files |
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File logFile = new File(outputDir,"tinker.log"); |
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File logFile = new File(outputDir,baseName+".tinker.log"); |
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File prmFile = new File(PRMFILE); |
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File xyzFile = new File(outputDir,baseName+".xyz"); |
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File seqFile = new File(outputDir,baseName+".seq"); |
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File pdbFile = new File(outputDir,baseName+".pdb"); |
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File keyFile = new File(outputDir,baseName+".key"); |
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File reportFile = new File(outputDir,baseName+".report"); |
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// creating TinkerRunner object |
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TinkerRunner tr = null; |
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System.err.println("pdb file "+pdbFile.getAbsolutePath()+" converted from "+xyzFile.getAbsolutePath()+" doesn't seem to be in the right format. Check log? ("+logFile.getAbsolutePath()+"). Exiting"); |
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System.exit(1); |
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} |
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try { |
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cm.createConstraints(graph1); |
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if (doublecm) cm.createConstraints(graph2); |
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if (cross) cm.createConstraints(graph3); |
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} catch (Exception e2) { |
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System.err.println("Invalid contact type for writing constraints."); |
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System.err.println("Error: "+e2.getMessage()); |
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System.err.println("Exiting"); |
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System.exit(1); |
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} |
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cm.createConstraints(graph1); |
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if (doublecm) cm.createConstraints(graph2); |
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if (cross) cm.createConstraints(graph3); |
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cm.closeKeyFile(); |
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// 3. run tinker's distgeom |
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System.err.println("Couldn't read files "+xyzFile.getAbsolutePath()+" or write 'distgeom' output files to output dir "+outputDir); |
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System.err.println("Exiting"); |
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System.exit(1); |
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} catch(InterruptedException e) { |
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System.err.println("Distgeom was interrupted:" + e.getMessage()); |
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System.err.println("Exiting."); |
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System.exit(1); |
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} |
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double[] mubv = tr.getMaxUpperBoundViol(); |
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double[] rmsds = new double[n+1]; |
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for (int i = 1; i<=n; i++) { |
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String ext = new Formatter().format(".%03d",i).toString(); |
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File outputXyzFile = new File(outputDir, baseName+ext); |
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File outputPdbFile = new File(outputDir, baseName+ext+".pdb"); |
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try { |
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tr.runXyzpdb(outputXyzFile, seqFile, outputPdbFile); |
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Pdb outputPdb = new PdbfilePdb(outputPdbFile.getAbsolutePath(),"NULL"); |
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rmsds[i] = pdb.rmsd(outputPdb, "Ca"); |
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} catch (IOException e) { |
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System.err.println("Couldn't read file "+outputXyzFile.getAbsolutePath()+", or "+seqFile.getAbsolutePath()+", or write to "+outputPdbFile.getAbsolutePath()+" while converting with 'xyzpdb'"); |
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System.err.println("Can't calculate rmsd for it"); |
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} catch (TinkerError e) { |
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System.err.println("Tinker error while running 'xyzpdb' to convert"+outputXyzFile.getAbsolutePath()+", check log file "+logFile.getAbsolutePath()); |
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System.err.println("Can't calculate rmsd for it"); |
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} |
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catch (PdbfileFormatError e) { |
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System.err.println("Output pdb file "+outputPdbFile.getAbsolutePath()+" doesn't seem to be in the correcet format. Can't calculate rmsd for it"); |
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} catch (PdbChainCodeNotFoundError e) { |
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// this shouldn't happen, chain code is hard coded, we throw stack trace and continue if it happens |
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e.printStackTrace(); |
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} catch (ConformationsNotSameSizeError e) { |
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System.err.println(pdbFile.getAbsolutePath()+" and "+outputPdbFile.getAbsolutePath()+" don't have the same conformation size, can't calculate rmsd for them."); |
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} |
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tr.closeLog(); |
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} |
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for (int i = 1; i<=n; i++) { |
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String ext = new Formatter().format(".%03d",i).toString(); |
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File outputXyzFile = new File(outputDir, baseName+ext); |
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File outputPdbFile = new File(outputDir, baseName+ext+".pdb"); |
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try { |
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tr.runXyzpdb(outputXyzFile, seqFile, outputPdbFile); |
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Pdb outputPdb = new PdbfilePdb(outputPdbFile.getAbsolutePath(),"NULL"); |
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rmsds[i] = pdb.rmsd(outputPdb, "Ca"); |
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} catch (IOException e) { |
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System.err.println("Couldn't read file "+outputXyzFile.getAbsolutePath()+", or "+seqFile.getAbsolutePath()+", or write to "+outputPdbFile.getAbsolutePath()+" while converting with 'xyzpdb'"); |
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System.err.println("Can't calculate rmsd for it"); |
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} catch (TinkerError e) { |
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System.err.println("Tinker error while running 'xyzpdb' to convert"+outputXyzFile.getAbsolutePath()+", check log file "+logFile.getAbsolutePath()); |
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System.err.println("Can't calculate rmsd for it"); |
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} |
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catch (PdbfileFormatError e) { |
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System.err.println("Output pdb file "+outputPdbFile.getAbsolutePath()+" doesn't seem to be in the correcet format. Can't calculate rmsd for it"); |
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} catch (PdbChainCodeNotFoundError e) { |
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// this shouldn't happen, chain code is hard coded, we throw stack trace and continue if it happens |
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e.printStackTrace(); |
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} catch (ConformationsNotSameSizeError e) { |
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System.err.println(pdbFile.getAbsolutePath()+" and "+outputPdbFile.getAbsolutePath()+" don't have the same conformation size, can't calculate rmsd for them."); |
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} |
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tr.closeLog(); |
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} |
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// 6. report |
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System.out.println("accession_code\tchain_pdb_code\tcutoff\tcutoff2\tcutoff3\tct\tct2\tct3" + |
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"\tresult_id\tup_bound_viol\tlow_bound_viol\tmax_bound_up\tmax_bound_low\trms_bound" + |
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"\tup_viol\tlow_viol\tmax_up\tmax_low\trms_viol\trmsd_to_orig"); |
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for (int i=1;i<=n;i++){ |
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System.out.println(pdbCode+"\t"+pdbChainCode+"\t"+cutoff1+"\t"+cutoff2+"\t"+cutoff3+"\t"+ct1+"\t"+ct2+"\t"+ct3+"\t"+ |
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i+"\t"+nubv[i]+"\t"+nlbv[i]+"\t"+mubv[i]+"\t"+mlbv[i]+"\t"+muv[i]+"\t"+mlv[i]+"\t"+rbv[i]+"\t"+ |
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"\t"+nuv[i]+"\t"+nlv[i]+"\t"+rrv[i]+"\t"+rmsds[i]); |
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try { |
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PrintWriter reportOut = new PrintWriter(new FileOutputStream(reportFile)); |
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reportOut.println("accession_code\tchain_pdb_code\tcutoff\tcutoff2\tcutoff3\tct\tct2\tct3" + |
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"\tresult_id\tup_bound_viol\tlow_bound_viol\tmax_bound_up\tmax_bound_low\trms_bound" + |
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"\tup_viol\tlow_viol\tmax_up\tmax_low\trms_viol\trmsd_to_orig"); |
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for (int i=1;i<=n;i++){ |
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reportOut.println(pdbCode+"\t"+pdbChainCode+"\t"+cutoff1+"\t"+cutoff2+"\t"+cutoff3+"\t"+ct1+"\t"+ct2+"\t"+ct3+"\t"+ |
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i+"\t"+nubv[i]+"\t"+nlbv[i]+"\t"+mubv[i]+"\t"+mlbv[i]+"\t"+muv[i]+"\t"+mlv[i]+"\t"+rbv[i]+"\t"+ |
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nuv[i]+"\t"+nlv[i]+"\t"+rrv[i]+"\t"+rmsds[i]); |
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} |
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reportOut.close(); |
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} catch (FileNotFoundException e) { |
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System.err.println("Couldn't write to report file "+reportFile.getAbsolutePath() +". Error: "+e.getMessage()); |
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} |
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} |