package org.forester.msa_compactor; import java.io.File; import java.io.IOException; import java.io.Writer; import java.math.RoundingMode; import java.text.DecimalFormat; import java.text.NumberFormat; import java.util.ArrayList; import java.util.Arrays; import java.util.List; import java.util.SortedSet; import java.util.TreeSet; import org.forester.evoinference.distance.NeighborJoiningF; import org.forester.evoinference.distance.PairwiseDistanceCalculator; import org.forester.evoinference.distance.PairwiseDistanceCalculator.PWD_DISTANCE_METHOD; import org.forester.evoinference.matrix.distance.BasicSymmetricalDistanceMatrix; import org.forester.evoinference.tools.BootstrapResampler; import org.forester.msa.BasicMsa; import org.forester.msa.Mafft; import org.forester.msa.Msa; import org.forester.msa.Msa.MSA_FORMAT; import org.forester.msa.MsaInferrer; import org.forester.msa.MsaMethods; import org.forester.msa.ResampleableMsa; import org.forester.phylogeny.Phylogeny; import org.forester.phylogeny.PhylogenyMethods; import org.forester.sequence.Sequence; import org.forester.tools.ConfidenceAssessor; import org.forester.util.BasicDescriptiveStatistics; import org.forester.util.DescriptiveStatistics; import org.forester.util.ForesterUtil; public class MsaCompactor { final private static NumberFormat NF_3 = new DecimalFormat( "#.###" ); final private static NumberFormat NF_4 = new DecimalFormat( "#.####" ); private static final boolean VERBOSE = false; private Msa _msa; private File _out_file_base; private String _path_to_mafft; private final SortedSet _removed_seq_ids; static { NF_4.setRoundingMode( RoundingMode.HALF_UP ); NF_3.setRoundingMode( RoundingMode.HALF_UP ); } private MsaCompactor( final Msa msa ) { _msa = msa; _removed_seq_ids = new TreeSet(); } final public Msa getMsa() { return _msa; } final public SortedSet getRemovedSeqIds() { return _removed_seq_ids; } final public void setOutFileBase( final File out_file_base ) { _out_file_base = out_file_base; } final public String writeMsa( final File outfile, final MSA_FORMAT format, final String suffix ) throws IOException { final Double gr = MsaMethods.calcGapRatio( _msa ); final String s = outfile + "_" + _msa.getNumberOfSequences() + "_" + _msa.getLength() + "_" + ForesterUtil.roundToInt( gr * 100 ); writeMsa( s + suffix, format ); return s; } final int calcNonGapResidues( final Sequence seq ) { int ng = 0; for( int i = 0; i < seq.getLength(); ++i ) { if ( !seq.isGapAt( i ) ) { ++ng; } } return ng; } Phylogeny pi( final String matrix ) { final Phylogeny master_phy = inferNJphylogeny( PWD_DISTANCE_METHOD.KIMURA_DISTANCE, _msa, true, matrix ); final int seed = 15; final int n = 100; final ResampleableMsa resampleable_msa = new ResampleableMsa( ( BasicMsa ) _msa ); final int[][] resampled_column_positions = BootstrapResampler.createResampledColumnPositions( _msa.getLength(), n, seed ); final Phylogeny[] eval_phys = new Phylogeny[ n ]; for( int i = 0; i < n; ++i ) { resampleable_msa.resample( resampled_column_positions[ i ] ); eval_phys[ i ] = inferNJphylogeny( PWD_DISTANCE_METHOD.KIMURA_DISTANCE, resampleable_msa, false, null ); } ConfidenceAssessor.evaluate( "bootstrap", eval_phys, master_phy, true, 1 ); PhylogenyMethods.extractFastaInformation( master_phy ); return master_phy; } private final GapContribution[] calcGapContribtions( final boolean normalize_for_effective_seq_length ) { final double gappiness[] = calcGappiness(); final GapContribution stats[] = new GapContribution[ _msa.getNumberOfSequences() ]; for( int row = 0; row < _msa.getNumberOfSequences(); ++row ) { stats[ row ] = new GapContribution( _msa.getIdentifier( row ) ); for( int col = 0; col < _msa.getLength(); ++col ) { if ( !_msa.isGapAt( row, col ) ) { stats[ row ].addToValue( gappiness[ col ] ); } } if ( normalize_for_effective_seq_length ) { stats[ row ].divideValue( calcNonGapResidues( _msa.getSequence( row ) ) ); } else { stats[ row ].divideValue( _msa.getLength() ); } } return stats; } final private GapContribution[] calcGapContribtionsStats( final boolean norm ) { final GapContribution stats[] = calcGapContribtions( norm ); Arrays.sort( stats ); // for( final GapContribution stat : stats ) { // final StringBuilder sb = new StringBuilder(); // sb.append( stat.getId() ); // sb.append( "\t" ); // sb.append( NF_4.format( stat.getValue() ) ); // sb.append( "\t" ); // sb.append( NF_4.format( stat.median() ) ); // sb.append( "\t" ); // sb.append( NF_4.format( stat.getMin() ) ); // sb.append( "\t" ); // sb.append( NF_4.format( stat.getMax() ) ); //sb.append( "\t" ); //System.out.println( sb ); // } return stats; } private final double[] calcGappiness() { final int l = _msa.getLength(); final double gappiness[] = new double[ l ]; final int seqs = _msa.getNumberOfSequences(); for( int i = 0; i < l; ++i ) { gappiness[ i ] = ( double ) MsaMethods.calcGapSumPerColumn( _msa, i ) / seqs; } return gappiness; } private Phylogeny inferNJphylogeny( final PWD_DISTANCE_METHOD pwd_distance_method, final Msa msa, final boolean write_matrix, final String matrix_name ) { BasicSymmetricalDistanceMatrix m = null; switch ( pwd_distance_method ) { case KIMURA_DISTANCE: m = PairwiseDistanceCalculator.calcKimuraDistances( msa ); break; case POISSON_DISTANCE: m = PairwiseDistanceCalculator.calcPoissonDistances( msa ); break; case FRACTIONAL_DISSIMILARITY: m = PairwiseDistanceCalculator.calcFractionalDissimilarities( msa ); break; default: throw new IllegalArgumentException( "invalid pwd method" ); } if ( write_matrix ) { try { m.write( ForesterUtil.createBufferedWriter( matrix_name ) ); } catch ( final IOException e ) { // TODO Auto-generated catch block e.printStackTrace(); } } final NeighborJoiningF nj = NeighborJoiningF.createInstance( false, 5 ); final Phylogeny phy = nj.execute( m ); return phy; } private StringBuilder msaStatsAsSB() { final StringBuilder sb = new StringBuilder(); sb.append( _msa.getNumberOfSequences() ); sb.append( "\t" ); sb.append( _msa.getLength() ); sb.append( "\t" ); sb.append( NF_3.format( MsaMethods.calcGapRatio( _msa ) ) ); sb.append( "\t" ); sb.append( NF_3.format( calculateIdentityRatio( 0, _msa.getLength() - 1, _msa ).arithmeticMean() ) ); return sb; } final private void realignWithMafft() throws IOException, InterruptedException { // final MsaInferrer mafft = Mafft // .createInstance( "/home/czmasek/SOFTWARE/MSA/MAFFT/mafft-7.130-without-extensions/scripts/mafft" ); final MsaInferrer mafft = Mafft.createInstance( _path_to_mafft ); final List opts = new ArrayList(); opts.add( "--maxiterate" ); opts.add( "1000" ); opts.add( "--localpair" ); opts.add( "--quiet" ); _msa = mafft.infer( _msa.asSequenceList(), opts ); } final private void removeGapColumns() { _msa = MsaMethods.createInstance().removeGapColumns( 1, 0, _msa ); } final private void removeViaGapAverage( final double mean_gapiness, final int step, final boolean realign, final File outfile, final int minimal_effective_length ) throws IOException, InterruptedException { if ( step < 1 ) { throw new IllegalArgumentException( "step cannot be less than 1" ); } if ( mean_gapiness < 0 ) { throw new IllegalArgumentException( "target average gap ratio cannot be less than 0" ); } if ( VERBOSE ) { System.out.println( "orig: " + msaStatsAsSB() ); } if ( minimal_effective_length > 1 ) { _msa = MsaMethods.removeSequencesByMinimalLength( _msa, minimal_effective_length ); if ( VERBOSE ) { System.out.println( "short seq removal: " + msaStatsAsSB() ); } } int counter = step; double gr; do { removeWorstOffenders( step, 1, false, false, false ); if ( realign ) { realignWithMafft(); } gr = MsaMethods.calcGapRatio( _msa ); if ( VERBOSE ) { System.out.println( counter + ": " + msaStatsAsSB() ); } // write( outfile, gr ); counter += step; } while ( gr > mean_gapiness ); if ( VERBOSE ) { System.out.println( "final: " + msaStatsAsSB() ); } } final private void removeViaLength( final int length, final int step, final boolean realign ) throws IOException, InterruptedException { if ( step < 1 ) { throw new IllegalArgumentException( "step cannot be less than 1" ); } if ( length < 11 ) { throw new IllegalArgumentException( "target length cannot be less than 1" ); } if ( VERBOSE ) { System.out.println( "orig: " + msaStatsAsSB() ); } int counter = step; while ( _msa.getLength() > length ) { removeWorstOffenders( step, 1, false, false, false ); if ( realign ) { realignWithMafft(); } if ( VERBOSE ) { System.out.println( counter + ": " + msaStatsAsSB() ); } counter += step; } } final private void removeWorstOffenders( final int to_remove, final int step, final boolean realign, final boolean norm, final boolean verbose ) throws IOException, InterruptedException { final GapContribution stats[] = calcGapContribtionsStats( norm ); final List to_remove_ids = new ArrayList(); for( int j = 0; j < to_remove; ++j ) { to_remove_ids.add( stats[ j ].getId() ); _removed_seq_ids.add( stats[ j ].getId() ); } for( int i = 0; i < to_remove_ids.size(); ++i ) { final String id = to_remove_ids.get( i ); _msa = MsaMethods.removeSequence( _msa, id ); removeGapColumns(); if ( verbose ) { System.out.print( ForesterUtil.pad( id, 20, ' ', false ) ); System.out.print( "\t" ); final StringBuilder sb = msaStatsAsSB(); System.out.print( sb ); System.out.print( "\t" ); } if ( ( ( ( i + 1 ) % step ) == 0 ) || ( i == ( to_remove_ids.size() - 1 ) ) ) { if ( realign ) { realignWithMafft(); } final String s = writeOutfile(); if ( verbose ) { System.out.print( "-> " + s ); } } if ( verbose ) { System.out.println(); } } } private void setPathToMafft( final String path_to_mafft ) { _path_to_mafft = path_to_mafft; } final private void writeMsa( final String outfile, final MSA_FORMAT format ) throws IOException { final Writer w = ForesterUtil.createBufferedWriter( outfile ); _msa.write( w, format ); w.close(); } private String writeOutfile() throws IOException { final String s = writeMsa( _out_file_base, MSA_FORMAT.PHYLIP, ".aln" ); //writeMsa( _out_file_base, MSA_FORMAT.FASTA, ".fasta" ); return s; } // Returns null if not path found. final public static String guessPathToMafft() { String path; if ( ForesterUtil.OS_NAME.toLowerCase().indexOf( "win" ) >= 0 ) { path = "C:\\Program Files\\mafft-win\\mafft.bat"; if ( MsaInferrer.isInstalled( path ) ) { return path; } } path = "/usr/local/bin/mafft"; if ( MsaInferrer.isInstalled( path ) ) { return path; } path = "/usr/bin/mafft"; if ( MsaInferrer.isInstalled( path ) ) { return path; } path = "/bin/mafft"; if ( MsaInferrer.isInstalled( path ) ) { return path; } path = "mafft"; if ( MsaInferrer.isInstalled( path ) ) { return path; } return null; } public final static MsaCompactor reduceGapAverage( final Msa msa, final double max_gap_average, final int step, final boolean realign, final int minimal_effective_length, final String path_to_mafft, final File out ) throws IOException, InterruptedException { final MsaCompactor mc = new MsaCompactor( msa ); if ( realign ) { mc.setPathToMafft( path_to_mafft ); } mc.setOutFileBase( out ); mc.removeViaGapAverage( max_gap_average, step, realign, out, minimal_effective_length ); return mc; } public final static MsaCompactor reduceLength( final Msa msa, final int length, final int step, final boolean realign, final String path_to_mafft, final File out ) throws IOException, InterruptedException { final MsaCompactor mc = new MsaCompactor( msa ); if ( realign ) { mc.setPathToMafft( path_to_mafft ); } mc.setOutFileBase( out ); mc.removeViaLength( length, step, realign ); return mc; } public final static MsaCompactor removeWorstOffenders( final Msa msa, final int worst_offenders_to_remove, final int step, final boolean realign, final boolean norm, final String path_to_mafft, final File out ) throws IOException, InterruptedException { final MsaCompactor mc = new MsaCompactor( msa ); if ( realign ) { mc.setPathToMafft( path_to_mafft ); } mc.setOutFileBase( out ); mc.removeWorstOffenders( worst_offenders_to_remove, step, realign, norm, true ); return mc; } private static DescriptiveStatistics calculateIdentityRatio( final int from, final int to, final Msa msa ) { final DescriptiveStatistics stats = new BasicDescriptiveStatistics(); for( int c = from; c <= to; ++c ) { stats.addValue( MsaMethods.calculateIdentityRatio( msa, c ) ); } return stats; } }