inprogress (not working)
[jalview.git] / forester / java / src / org / forester / msa_compactor / MsaCompactor.java
index 0356dec..689eb1c 100644 (file)
@@ -1,3 +1,26 @@
+// $Id:
+// FORESTER -- software libraries and applications
+// for evolutionary biology research and applications.
+//
+// Copyright (C) 2014 Christian M. Zmasek
+// Copyright (C) 2014 Sanford-Burnham Medical Research Institute
+// All rights reserved
+//
+// This library is free software; you can redistribute it and/or
+// modify it under the terms of the GNU Lesser General Public
+// License as published by the Free Software Foundation; either
+// version 2.1 of the License, or (at your option) any later version.
+//
+// This library 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
+// Lesser General Public License for more details.
+//
+// You should have received a copy of the GNU Lesser General Public
+// License along with this library; if not, write to the Free Software
+// Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA
+//
+// WWW: https://sites.google.com/site/cmzmasek/home/software/forester
 
 package org.forester.msa_compactor;
 
@@ -9,34 +32,45 @@ import java.text.DecimalFormat;
 import java.text.NumberFormat;
 import java.util.ArrayList;
 import java.util.Arrays;
-import java.util.Comparator;
 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.DeleteableMsa;
 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.util.BasicDescriptiveStatistics;
-import org.forester.util.DescriptiveStatistics;
+import org.forester.tools.ConfidenceAssessor;
 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 = true;
-    private Msa                       _msa;
+    final private static NumberFormat NF_3         = new DecimalFormat( "#.###" );
+    final private static NumberFormat NF_4         = new DecimalFormat( "#.####" );
+    //   private final String              _maffts_opts = "--retree 1";
+    private final String              _maffts_opts = "--auto";
+    private DeleteableMsa             _msa;
+    private File                      _out_file_base;
+    private String                    _path_to_mafft;
     private final SortedSet<String>   _removed_seq_ids;
     static {
         NF_4.setRoundingMode( RoundingMode.HALF_UP );
         NF_3.setRoundingMode( RoundingMode.HALF_UP );
     }
 
-    private MsaCompactor( final Msa msa ) {
+    private MsaCompactor( final DeleteableMsa msa ) {
         _msa = msa;
         _removed_seq_ids = new TreeSet<String>();
     }
@@ -49,11 +83,16 @@ public class MsaCompactor {
         return _removed_seq_ids;
     }
 
-    final public void writeMsa( final File outfile, final MSA_FORMAT format, final String suffix ) throws IOException {
+    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 );
-        writeMsa( outfile + "_" + _msa.getNumberOfSequences() + "_" + _msa.getLength() + "_"
-                          + ForesterUtil.roundToInt( gr * 100 ) + suffix,
-                  format );
+        final String s = outfile + "_" + _msa.getNumberOfSequences() + "_" + _msa.getLength() + "_"
+                + ForesterUtil.roundToInt( gr * 100 );
+        writeMsa( s + suffix, format );
+        return s;
     }
 
     final int calcNonGapResidues( final Sequence seq ) {
@@ -66,24 +105,22 @@ public class MsaCompactor {
         return ng;
     }
 
-    private final DescriptiveStatistics[] calcGapContribtionsX( final boolean normalize_for_effective_seq_length ) {
-        final double gappiness[] = calcGappiness();
-        final DescriptiveStatistics stats[] = new DescriptiveStatistics[ _msa.getNumberOfSequences() ];
-        for( int row = 0; row < _msa.getNumberOfSequences(); ++row ) {
-            stats[ row ] = new BasicDescriptiveStatistics( _msa.getIdentifier( row ) );
-            final double l = calculateEffectiveLengthRatio( row );
-            for( int col = 0; col < _msa.getLength(); ++col ) {
-                if ( !_msa.isGapAt( row, col ) ) {
-                    if ( normalize_for_effective_seq_length ) {
-                        stats[ row ].addValue( gappiness[ col ] / l );
-                    }
-                    else {
-                        stats[ row ].addValue( gappiness[ col ] );
-                    }
-                }
-            }
+    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( _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 );
         }
-        return stats;
+        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 ) {
@@ -97,10 +134,10 @@ public class MsaCompactor {
                 }
             }
             if ( normalize_for_effective_seq_length ) {
-                stats[ row ].divideValue( calculateEffectiveLengthRatio( row ) );
+                stats[ row ].divideValue( calcNonGapResidues( _msa.getSequence( row ) ) );
             }
             else {
-                // 
+                stats[ row ].divideValue( _msa.getLength() );
             }
         }
         return stats;
@@ -109,20 +146,6 @@ public class MsaCompactor {
     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;
     }
 
@@ -136,19 +159,82 @@ public class MsaCompactor {
         return gappiness;
     }
 
-    private double calculateEffectiveLengthRatio( final int row ) {
-        return ( double ) calcNonGapResidues( _msa.getSequence( row ) ) / _msa.getLength();
+    final private List<MsaProperties> chart( final int step,
+                                             final boolean realign,
+                                             final boolean norm,
+                                             final boolean verbose ) throws IOException, InterruptedException {
+        final GapContribution stats[] = calcGapContribtionsStats( norm );
+        final List<String> to_remove_ids = new ArrayList<String>();
+        final List<MsaProperties> msa_props = new ArrayList<MsaProperties>();
+        for( final GapContribution gap_gontribution : stats ) {
+            to_remove_ids.add( gap_gontribution.getId() );
+        }
+        if ( verbose ) {
+            printTableHeader();
+        }
+        int i = 0;
+        final int s = _msa.getNumberOfSequences();
+        final int x = ForesterUtil.roundToInt( s / 20.0 );
+        while ( _msa.getNumberOfSequences() > x ) {
+            final String id = to_remove_ids.get( i );
+            //~_msa = MsaMethods.removeSequence( _msa, id );
+            _msa.deleteRow( id );
+            if ( ( s < 500 ) || ( ( step > 0 ) && ( ( ( i + 1 ) % step ) == 0 ) ) ) {
+                removeGapColumns();
+                if ( realign && ( ( step > 0 ) && ( ( ( i + 1 ) % step ) == 0 ) ) ) {
+                    realignWithMafft();
+                    msa_props.add( new MsaProperties( _msa ) );
+                    if ( verbose ) {
+                        printMsaStats( id );
+                    }
+                    if ( verbose ) {
+                        System.out.print( "(realigned)" );
+                    }
+                }
+                else {
+                    msa_props.add( new MsaProperties( _msa ) );
+                    if ( verbose ) {
+                        printMsaStats( id );
+                    }
+                }
+                if ( verbose ) {
+                    System.out.println();
+                }
+            }
+            ++i;
+        }
+        return msa_props;
     }
 
-    final private void mafft() throws IOException, InterruptedException {
-        final MsaInferrer mafft = Mafft
-                .createInstance( "/home/czmasek/SOFTWARE/MSA/MAFFT/mafft-7.130-without-extensions/scripts/mafft" );
-        final List<String> opts = new ArrayList<String>();
-        // opts.add( "--maxiterate" );
-        // opts.add( "1000" );
-        // opts.add( "--localpair" );
-        opts.add( "--quiet" );
-        _msa = mafft.infer( _msa.asSequenceList(), opts );
+    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 ) {
+                e.printStackTrace();
+            }
+        }
+        final NeighborJoiningF nj = NeighborJoiningF.createInstance( false, 5 );
+        final Phylogeny phy = nj.execute( m );
+        return phy;
     }
 
     private StringBuilder msaStatsAsSB() {
@@ -157,186 +243,273 @@ public class MsaCompactor {
         sb.append( "\t" );
         sb.append( _msa.getLength() );
         sb.append( "\t" );
-        sb.append( NF_3.format( MsaMethods.calcGapRatio( _msa ) ) );
+        sb.append( NF_4.format( MsaMethods.calcGapRatio( _msa ) ) );
+        sb.append( "\t" );
+        sb.append( NF_4.format( MsaMethods.calculateIdentityRatio( 0, _msa.getLength() - 1, _msa ).arithmeticMean() ) );
         return sb;
     }
 
+    private final void printMsaStats( final String id ) {
+        System.out.print( ForesterUtil.pad( id, 20, ' ', false ) );
+        System.out.print( "\t" );
+        final StringBuilder sb = msaStatsAsSB();
+        System.out.print( sb );
+        System.out.print( "\t" );
+    }
+
+    final private void printMsaStatsWriteOutfileAndRealign( final boolean realign,
+                                                            final boolean verbose,
+                                                            final String id ) throws IOException, InterruptedException {
+        if ( realign ) {
+            realignWithMafft();
+        }
+        if ( verbose ) {
+            printMsaStats( id );
+        }
+        final String s = writeOutfile();
+        if ( verbose ) {
+            System.out.print( "-> " + s + ( realign ? "\t(realigned)" : "" ) );
+        }
+    }
+
+    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<String> opts = new ArrayList<String>();
+        for( final String o : _maffts_opts.split( "\\s" ) ) {
+            opts.add( o );
+        }
+        //opts.add( "--maxiterate" );
+        //opts.add( "1000" );
+        //opts.add( "--localpair" );
+        //opts.add( "--quiet" );
+        _msa = new DeleteableMsa( ( BasicMsa ) mafft.infer( _msa.asSequenceList(), opts ) );
+    }
+
     final private void removeGapColumns() {
-        _msa = MsaMethods.createInstance().removeGapColumns( 1, 0, _msa );
+        //~ _msa = MsaMethods.createInstance().removeGapColumns( 1, 0, _msa );
+        MsaMethods.removeGapColumns( 1, _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() );
-            }
+                                            final boolean norm,
+                                            final boolean verbose ) throws IOException, InterruptedException {
+        final GapContribution stats[] = calcGapContribtionsStats( norm );
+        final List<String> to_remove_ids = new ArrayList<String>();
+        for( final GapContribution gap_gontribution : stats ) {
+            to_remove_ids.add( gap_gontribution.getId() );
+        }
+        if ( verbose ) {
+            printTableHeader();
         }
-        int counter = step;
-        double gr;
-        do {
-            removeWorstOffenders( step, 1, false, false );
-            if ( realign ) {
-                mafft();
+        int i = 0;
+        while ( MsaMethods.calcGapRatio( _msa ) > mean_gapiness ) {
+            final String id = to_remove_ids.get( i );
+            //`_msa = MsaMethods.removeSequence( _msa, id );
+            _msa.deleteRow( id );
+            removeGapColumns();
+            if ( ( ( step > 0 ) && ( ( ( i + 1 ) % step ) == 0 ) )
+                    || ( MsaMethods.calcGapRatio( _msa ) <= mean_gapiness ) ) {
+                printMsaStatsWriteOutfileAndRealign( realign, verbose, id );
+            }
+            else if ( verbose ) {
+                printMsaStats( id );
             }
-            gr = MsaMethods.calcGapRatio( _msa );
-            if ( VERBOSE ) {
-                System.out.println( counter + ": " + msaStatsAsSB() );
+            if ( verbose ) {
+                System.out.println();
             }
-            //   write( outfile, gr );
-            counter += step;
-        } while ( gr > mean_gapiness );
-        if ( VERBOSE ) {
-            System.out.println( "final: " + msaStatsAsSB() );
+            ++i;
         }
     }
 
-    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" );
+    final private void removeViaLength( final int length,
+                                        final int step,
+                                        final boolean realign,
+                                        final boolean norm,
+                                        final boolean verbose ) throws IOException, InterruptedException {
+        final GapContribution stats[] = calcGapContribtionsStats( norm );
+        final List<String> to_remove_ids = new ArrayList<String>();
+        for( final GapContribution gap_gontribution : stats ) {
+            to_remove_ids.add( gap_gontribution.getId() );
         }
-        if ( VERBOSE ) {
-            System.out.println( "orig: " + msaStatsAsSB() );
+        if ( verbose ) {
+            printTableHeader();
         }
-        int counter = step;
+        int i = 0;
         while ( _msa.getLength() > length ) {
-            removeWorstOffenders( step, 1, false, false );
-            if ( realign ) {
-                mafft();
+            final String id = to_remove_ids.get( i );
+            //~_msa = MsaMethods.removeSequence( _msa, id );
+            _msa.deleteRow( id );
+            removeGapColumns();
+            if ( ( ( step > 0 ) && ( ( ( i + 1 ) % step ) == 0 ) ) || ( _msa.getLength() <= length ) ) {
+                printMsaStatsWriteOutfileAndRealign( realign, verbose, id );
+            }
+            else if ( verbose ) {
+                printMsaStats( id );
             }
-            if ( VERBOSE ) {
-                System.out.println( counter + ": " + msaStatsAsSB() );
+            if ( verbose ) {
+                System.out.println();
             }
-            counter += step;
+            ++i;
         }
     }
 
     final private void removeWorstOffenders( final int to_remove,
                                              final int step,
                                              final boolean realign,
-                                             final boolean norm ) throws IOException, InterruptedException {
+                                             final boolean norm,
+                                             final boolean verbose ) throws IOException, InterruptedException {
         final GapContribution stats[] = calcGapContribtionsStats( norm );
         final List<String> to_remove_ids = new ArrayList<String>();
         for( int j = 0; j < to_remove; ++j ) {
             to_remove_ids.add( stats[ j ].getId() );
             _removed_seq_ids.add( stats[ j ].getId() );
         }
-        //TODO if verbose/interactve
-        for( final String id : to_remove_ids ) {
-            _msa = MsaMethods.removeSequence( _msa, id );
+        if ( verbose ) {
+            printTableHeader();
+        }
+        for( int i = 0; i < to_remove_ids.size(); ++i ) {
+            final String id = to_remove_ids.get( i );
+            //~ _msa = MsaMethods.removeSequence( _msa, id );
+            _msa.deleteRow( id );
             removeGapColumns();
-            System.out.print( id );
-            System.out.print( "\t" );
-            final StringBuilder sb = msaStatsAsSB();
-            System.out.println( sb );
-        }
-        //TODO else:
-        //_msa = MsaMethods.removeSequences( _msa, to_remove_ids );
-        //removeGapColumns();
-        if ( realign ) {
-            mafft();
+            if ( ( ( step > 0 ) && ( ( ( i + 1 ) % step ) == 0 ) ) || ( i == ( to_remove_ids.size() - 1 ) ) ) {
+                printMsaStatsWriteOutfileAndRealign( realign, verbose, id );
+            }
+            else if ( verbose ) {
+                printMsaStats( id );
+            }
+            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();
     }
 
-    public final static MsaCompactor reduceGapAverage( final Msa msa,
+    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;
+    }
+
+    public final static MsaCompactor chart( final DeleteableMsa msa,
+                                            final int step,
+                                            final boolean realign,
+                                            final boolean norm,
+                                            final String path_to_mafft ) throws IOException, InterruptedException {
+        final int initial_number_of_seqs = msa.getNumberOfSequences();
+        final MsaCompactor mc = new MsaCompactor( msa );
+        if ( realign ) {
+            mc.setPathToMafft( path_to_mafft );
+        }
+        final List<MsaProperties> msa_props = mc.chart( step, realign, norm, true );
+        Chart.display( msa_props, initial_number_of_seqs );
+        return mc;
+    }
+
+    // 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 = "/home/czmasek/SOFTWARE/MSA/MAFFT/mafft-7.130-without-extensions/scripts/mafft";
+        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 DeleteableMsa msa,
                                                        final double max_gap_average,
                                                        final int step,
                                                        final boolean realign,
-                                                       final File out,
-                                                       final int minimal_effective_length ) throws IOException,
-            InterruptedException {
+                                                       final boolean norm,
+                                                       final String path_to_mafft,
+                                                       final File out ) throws IOException, InterruptedException {
         final MsaCompactor mc = new MsaCompactor( msa );
-        mc.removeViaGapAverage( max_gap_average, step, realign, out, minimal_effective_length );
+        if ( realign ) {
+            mc.setPathToMafft( path_to_mafft );
+        }
+        mc.setOutFileBase( out );
+        mc.removeViaGapAverage( max_gap_average, step, realign, norm, true );
         return mc;
     }
 
-    public final static MsaCompactor reduceLength( final Msa msa,
+    public final static MsaCompactor reduceLength( final DeleteableMsa msa,
                                                    final int length,
                                                    final int step,
-                                                   final boolean realign ) throws IOException, InterruptedException {
+                                                   final boolean realign,
+                                                   final boolean norm,
+                                                   final String path_to_mafft,
+                                                   final File out ) throws IOException, InterruptedException {
         final MsaCompactor mc = new MsaCompactor( msa );
-        mc.removeViaLength( length, step, realign );
+        if ( realign ) {
+            mc.setPathToMafft( path_to_mafft );
+        }
+        mc.setOutFileBase( out );
+        mc.removeViaLength( length, step, realign, norm, true );
         return mc;
     }
 
-    public final static MsaCompactor removeWorstOffenders( final Msa msa,
+    public final static MsaCompactor removeWorstOffenders( final DeleteableMsa msa,
                                                            final int worst_offenders_to_remove,
+                                                           final int step,
                                                            final boolean realign,
-                                                           final boolean norm ) throws IOException,
-            InterruptedException {
+                                                           final boolean norm,
+                                                           final String path_to_mafft,
+                                                           final File out ) throws IOException, InterruptedException {
         final MsaCompactor mc = new MsaCompactor( msa );
-        mc.removeWorstOffenders( worst_offenders_to_remove, 1, realign, norm );
+        if ( realign ) {
+            mc.setPathToMafft( path_to_mafft );
+        }
+        mc.setOutFileBase( out );
+        mc.removeWorstOffenders( worst_offenders_to_remove, step, realign, norm, true );
         return mc;
     }
 
-    public static enum SORT_BY {
-        MAX, MEAN, MEDIAN;
-    }
-
-    final static class DescriptiveStatisticsComparator implements Comparator<DescriptiveStatistics> {
-
-        final private boolean _ascending;
-        final private SORT_BY _sort_by;
-
-        public DescriptiveStatisticsComparator( final boolean ascending, final SORT_BY sort_by ) {
-            _ascending = ascending;
-            _sort_by = sort_by;
-        }
-
-        @Override
-        public final int compare( final DescriptiveStatistics s0, final DescriptiveStatistics s1 ) {
-            switch ( _sort_by ) {
-                case MAX:
-                    if ( s0.getMax() < s1.getMax() ) {
-                        return _ascending ? -1 : 1;
-                    }
-                    else if ( s0.getMax() > s1.getMax() ) {
-                        return _ascending ? 1 : -1;
-                    }
-                    return 0;
-                case MEAN:
-                    if ( s0.arithmeticMean() < s1.arithmeticMean() ) {
-                        return _ascending ? -1 : 1;
-                    }
-                    else if ( s0.arithmeticMean() > s1.arithmeticMean() ) {
-                        return _ascending ? 1 : -1;
-                    }
-                    return 0;
-                case MEDIAN:
-                    if ( s0.median() < s1.median() ) {
-                        return _ascending ? -1 : 1;
-                    }
-                    else if ( s0.median() > s1.median() ) {
-                        return _ascending ? 1 : -1;
-                    }
-                    return 0;
-                default:
-                    return 0;
-            }
-        }
+    private final static void printTableHeader() {
+        System.out.print( ForesterUtil.pad( "Id", 20, ' ', false ) );
+        System.out.print( "\t" );
+        System.out.print( "Seqs" );
+        System.out.print( "\t" );
+        System.out.print( "Length" );
+        System.out.print( "\t" );
+        System.out.print( "Gaps" );
+        System.out.print( "\t" );
+        System.out.print( "MSA qual" );
+        System.out.print( "\t" );
+        System.out.println();
     }
 }