--- /dev/null
+/*
+ * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
+ * Copyright (C) $$Year-Rel$$ The Jalview Authors
+ *
+ * This file is part of Jalview.
+ *
+ * Jalview is free software: you can redistribute it and/or
+ * modify it under the terms of the GNU General Public License
+ * as published by the Free Software Foundation, either version 3
+ * of the License, or (at your option) any later version.
+ *
+ * Jalview 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 General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
+ */
+package jalview.datamodel;
+
+import jalview.util.Comparison;
+import jalview.util.Format;
+import jalview.util.QuickSort;
+import jalview.util.SparseCount;
+
+/**
+ * A class to count occurrences of residues in a profile, optimised for speed
+ * and memory footprint.
+ *
+ * @author gmcarstairs
+ *
+ */
+public class SecondaryStructureCount
+{
+ /**
+ * A data bean to hold the results of counting symbols
+ */
+ public class SymbolCounts
+ {
+ /**
+ * the symbols seen (as char values), in no particular order
+ */
+ public final char[] symbols;
+
+ /**
+ * the counts for each symbol, in the same order as the symbols
+ */
+ public final int[] values;
+
+ SymbolCounts(char[] s, int[] v)
+ {
+ symbols = s;
+ values = v;
+ }
+ }
+
+ private static final int TOUPPERCASE = 'A' - 'a';
+
+ /*
+ * nucleotide symbols to count (including N unknown)
+ */
+ private static final String SS_SYMBOLS = "HEC";
+
+
+ static final int GAP_COUNT = 0;
+
+ /*
+ * fast lookup tables holding the index into our count
+ * arrays of each symbol; index 0 is reserved for gap counting
+ */
+ private static int[] SS_INDEX = new int[26];
+
+ static
+ {
+ for (int i = 0; i < SS_SYMBOLS.length(); i++)
+ {
+ SS_INDEX[SS_SYMBOLS.charAt(i) - 'A'] = i + 1;
+ }
+ }
+
+ /*
+ * counts array, just big enough for the nucleotide or peptide
+ * character set (plus gap counts in position 0)
+ */
+ private short[] counts;
+
+ /*
+ * alternative array of int counts for use if any count
+ * exceeds the maximum value of short (32767)
+ */
+ private int[] intCounts;
+
+ /*
+ * flag set if we switch from short to int counts
+ */
+ private boolean useIntCounts;
+
+ /*
+ * general-purpose counter, only for use for characters
+ * that are not in the expected alphabet
+ */
+ private SparseCount otherData;
+
+ /*
+ * keeps track of the maximum count value recorded
+ * (if this class ever allows decrements, would need to
+ * calculate this on request instead)
+ */
+ int maxCount;
+
+ /**
+ * Constructor that allocates an array just big enough for the anticipated
+ * characters, plus one position to count gaps
+ */
+ public SecondaryStructureCount()
+ {
+ //isSS = true;
+ int charsToCount = SS_SYMBOLS.length();
+ counts = new short[charsToCount + 1];
+ }
+
+ /**
+ * Increments the count for the given character. The supplied character may be
+ * upper or lower case but counts are for the upper case only. Gap characters
+ * (space, ., -) are all counted together.
+ *
+ * @param c
+ * @return the new value of the count for the character
+ */
+ public int add(final char c)
+ {
+ char u = toUpperCase(c);
+ int newValue = 0;
+ int offset = getOffset(u);
+
+ /*
+ * offset 0 is reserved for gap counting, so 0 here means either
+ * an unexpected character, or a gap character passed in error
+ */
+ if (offset == 0)
+ {
+ if (Comparison.isGap(u))
+ {
+ newValue = addGap();
+ }
+ else
+ {
+ newValue = addOtherCharacter(u);
+ }
+ }
+ else
+ {
+ newValue = increment(offset);
+ }
+ return newValue;
+ }
+
+ /**
+ * Increment the count at the specified offset. If this would result in short
+ * overflow, promote to counting int values instead.
+ *
+ * @param offset
+ * @return the new value of the count at this offset
+ */
+ int increment(int offset)
+ {
+ int newValue = 0;
+ if (useIntCounts)
+ {
+ newValue = intCounts[offset];
+ intCounts[offset] = ++newValue;
+ }
+ else
+ {
+ if (counts[offset] == Short.MAX_VALUE)
+ {
+ handleOverflow();
+ newValue = intCounts[offset];
+ intCounts[offset] = ++newValue;
+ }
+ else
+ {
+ newValue = counts[offset];
+ counts[offset] = (short) ++newValue;
+ }
+ }
+
+ if (offset != GAP_COUNT)
+ {
+ // update modal residue count
+ maxCount = Math.max(maxCount, newValue);
+ }
+ return newValue;
+ }
+
+ /**
+ * Switch from counting in short to counting in int
+ */
+ synchronized void handleOverflow()
+ {
+ intCounts = new int[counts.length];
+ for (int i = 0; i < counts.length; i++)
+ {
+ intCounts[i] = counts[i];
+ }
+ counts = null;
+ useIntCounts = true;
+ }
+
+ /**
+ * Returns this character's offset in the count array
+ *
+ * @param c
+ * @return
+ */
+ int getOffset(char c)
+ {
+ int offset = 0;
+ if ('A' <= c && c <= 'Z')
+ {
+ offset = SS_INDEX[c - 'A'];
+ }
+ return offset;
+ }
+
+ /**
+ * @param c
+ * @return
+ */
+ protected char toUpperCase(final char c)
+ {
+ char u = c;
+ if ('a' <= c && c <= 'z')
+ {
+ u = (char) (c + TOUPPERCASE);
+ }
+ return u;
+ }
+
+ /**
+ * Increment count for some unanticipated character. The first time this
+ * called, a SparseCount is instantiated to hold these 'extra' counts.
+ *
+ * @param c
+ * @return the new value of the count for the character
+ */
+ int addOtherCharacter(char c)
+ {
+ if (otherData == null)
+ {
+ otherData = new SparseCount();
+ }
+ int newValue = otherData.add(c, 1);
+ maxCount = Math.max(maxCount, newValue);
+ return newValue;
+ }
+
+ /**
+ * Set count for some unanticipated character. The first time this called, a
+ * SparseCount is instantiated to hold these 'extra' counts.
+ *
+ * @param c
+ * @param value
+ */
+ void setOtherCharacter(char c, int value)
+ {
+ if (otherData == null)
+ {
+ otherData = new SparseCount();
+ }
+ otherData.put(c, value);
+ }
+
+ /**
+ * Increment count of gap characters
+ *
+ * @return the new count of gaps
+ */
+ public int addGap()
+ {
+ int newValue = increment(GAP_COUNT);
+ return newValue;
+ }
+
+ /**
+ * Answers true if we are counting ints (only after overflow of short counts)
+ *
+ * @return
+ */
+ boolean isCountingInts()
+ {
+ return useIntCounts;
+ }
+
+ /**
+ * Sets the count for the given character. The supplied character may be upper
+ * or lower case but counts are for the upper case only.
+ *
+ * @param c
+ * @param count
+ */
+ public void put(char c, int count)
+ {
+ char u = toUpperCase(c);
+ int offset = getOffset(u);
+
+ /*
+ * offset 0 is reserved for gap counting, so 0 here means either
+ * an unexpected character, or a gap character passed in error
+ */
+ if (offset == 0)
+ {
+ if (Comparison.isGap(u))
+ {
+ set(0, count);
+ }
+ else
+ {
+ setOtherCharacter(u, count);
+ maxCount = Math.max(maxCount, count);
+ }
+ }
+ else
+ {
+ set(offset, count);
+ maxCount = Math.max(maxCount, count);
+ }
+ }
+
+ /**
+ * Sets the count at the specified offset. If this would result in short
+ * overflow, promote to counting int values instead.
+ *
+ * @param offset
+ * @param value
+ */
+ void set(int offset, int value)
+ {
+ if (useIntCounts)
+ {
+ intCounts[offset] = value;
+ }
+ else
+ {
+ if (value > Short.MAX_VALUE || value < Short.MIN_VALUE)
+ {
+ handleOverflow();
+ intCounts[offset] = value;
+ }
+ else
+ {
+ counts[offset] = (short) value;
+ }
+ }
+ }
+
+ /**
+ * Returns the count for the given character, or zero if no count held
+ *
+ * @param c
+ * @return
+ */
+ public int getCount(char c)
+ {
+ char u = toUpperCase(c);
+ int offset = getOffset(u);
+ if (offset == 0)
+ {
+ if (!Comparison.isGap(u))
+ {
+ // should have called getGapCount()
+ return otherData == null ? 0 : otherData.get(u);
+ }
+ }
+ return useIntCounts ? intCounts[offset] : counts[offset];
+ }
+
+ public int getGapCount()
+ {
+ return useIntCounts ? intCounts[0] : counts[0];
+ }
+
+ /**
+ * Answers true if this object wraps a counter for unexpected characters
+ *
+ * @return
+ */
+ boolean isUsingOtherData()
+ {
+ return otherData != null;
+ }
+
+ /**
+ * Returns the character (or concatenated characters) for the symbol(s) with
+ * the given count in the profile. Can be used to get the modal residue by
+ * supplying the modal count value. Returns an empty string if no symbol has
+ * the given count. The symbols are in alphabetic order of standard peptide or
+ * nucleotide characters, followed by 'other' symbols if any.
+ *
+ * @return
+ */
+ public String getSSForCount(int count)
+ {
+ if (count == 0)
+ {
+ return "";
+ }
+
+ /*
+ * find counts for the given value and append the
+ * corresponding symbol
+ */
+ StringBuilder modal = new StringBuilder();
+ if (useIntCounts)
+ {
+ for (int i = 1; i < intCounts.length; i++)
+ {
+ if (intCounts[i] == count)
+ {
+ modal.append(
+ SS_SYMBOLS.charAt(i - 1));
+ }
+ }
+ }
+ else
+ {
+ for (int i = 1; i < counts.length; i++)
+ {
+ if (counts[i] == count)
+ {
+ modal.append(
+ SS_SYMBOLS.charAt(i - 1));
+ }
+ }
+ }
+ if (otherData != null)
+ {
+ for (int i = 0; i < otherData.size(); i++)
+ {
+ if (otherData.valueAt(i) == count)
+ {
+ modal.append((char) otherData.keyAt(i));
+ }
+ }
+ }
+ return modal.toString();
+ }
+
+ /**
+ * Returns the highest count for any symbol(s) in the profile (excluding gap)
+ *
+ * @return
+ */
+ public int getModalCount()
+ {
+ return maxCount;
+ }
+
+ /**
+ * Returns the number of distinct symbols with a non-zero count (excluding the
+ * gap symbol)
+ *
+ * @return
+ */
+ public int size()
+ {
+ int size = 0;
+ if (useIntCounts)
+ {
+ for (int i = 1; i < intCounts.length; i++)
+ {
+ if (intCounts[i] > 0)
+ {
+ size++;
+ }
+ }
+ }
+ else
+ {
+ for (int i = 1; i < counts.length; i++)
+ {
+ if (counts[i] > 0)
+ {
+ size++;
+ }
+ }
+ }
+
+ /*
+ * include 'other' characters recorded (even if count is zero
+ * though that would be a strange use case)
+ */
+ if (otherData != null)
+ {
+ size += otherData.size();
+ }
+
+ return size;
+ }
+
+ /**
+ * Returns a data bean holding those symbols that have a non-zero count
+ * (excluding the gap symbol), with their counts.
+ *
+ * @return
+ */
+ public SymbolCounts getSymbolCounts()
+ {
+ int size = size();
+ char[] symbols = new char[size];
+ int[] values = new int[size];
+ int j = 0;
+
+ if (useIntCounts)
+ {
+ for (int i = 1; i < intCounts.length; i++)
+ {
+ if (intCounts[i] > 0)
+ {
+ char symbol = SS_SYMBOLS.charAt(i - 1);
+ symbols[j] = symbol;
+ values[j] = intCounts[i];
+ j++;
+ }
+ }
+ }
+ else
+ {
+ for (int i = 1; i < counts.length; i++)
+ {
+ if (counts[i] > 0)
+ {
+ char symbol = SS_SYMBOLS.charAt(i - 1);
+ symbols[j] = symbol;
+ values[j] = counts[i];
+ j++;
+ }
+ }
+ }
+ if (otherData != null)
+ {
+ for (int i = 0; i < otherData.size(); i++)
+ {
+ symbols[j] = (char) otherData.keyAt(i);
+ values[j] = otherData.valueAt(i);
+ j++;
+ }
+ }
+
+ return new SymbolCounts(symbols, values);
+ }
+
+ /**
+ * Returns a tooltip string showing residues in descending order of their
+ * percentage frequency in the profile
+ *
+ * @param normaliseBy
+ * the divisor for residue counts (may or may not include gapped
+ * sequence count)
+ * @param percentageDecPl
+ * the number of decimal places to show in percentages
+ * @return
+ */
+ public String getTooltip(int normaliseBy, int percentageDecPl)
+ {
+ SymbolCounts symbolCounts = getSymbolCounts();
+ char[] ca = symbolCounts.symbols;
+ int[] vl = symbolCounts.values;
+
+ /*
+ * sort characters into ascending order of their counts
+ */
+ QuickSort.sort(vl, ca);
+
+ /*
+ * traverse in reverse order (highest count first) to build tooltip
+ */
+ boolean first = true;
+ StringBuilder sb = new StringBuilder(64);
+ for (int c = ca.length - 1; c >= 0; c--)
+ {
+ final char residue = ca[c];
+ // TODO combine residues which share a percentage
+ // (see AAFrequency.completeCdnaConsensus)
+ float tval = (vl[c] * 100f) / normaliseBy;
+ sb.append(first ? "" : "; ").append(residue).append(" ");
+ Format.appendPercentage(sb, tval, percentageDecPl);
+ sb.append("%");
+ first = false;
+ }
+ return sb.toString();
+ }
+
+ /**
+ * Returns a string representation of the symbol counts, for debug purposes.
+ */
+ @Override
+ public String toString()
+ {
+ StringBuilder sb = new StringBuilder();
+ sb.append("[ ");
+ SymbolCounts sc = getSymbolCounts();
+ for (int i = 0; i < sc.symbols.length; i++)
+ {
+ sb.append(sc.symbols[i]).append(":").append(sc.values[i]).append(" ");
+ }
+ sb.append("]");
+ return sb.toString();
+ }
+}
--- /dev/null
+/*
+ * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
+ * Copyright (C) $$Year-Rel$$ The Jalview Authors
+ *
+ * This file is part of Jalview.
+ *
+ * Jalview is free software: you can redistribute it and/or
+ * modify it under the terms of the GNU General Public License
+ * as published by the Free Software Foundation, either version 3
+ * of the License, or (at your option) any later version.
+ *
+ * Jalview 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 General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
+ * The Jalview Authors are detailed in the 'AUTHORS' file.
+ */
+package jalview.workers;
+
+import jalview.analysis.AAFrequency;
+import jalview.api.AlignViewportI;
+import jalview.api.AlignmentViewPanel;
+import jalview.datamodel.AlignmentAnnotation;
+import jalview.datamodel.AlignmentI;
+import jalview.datamodel.Annotation;
+import jalview.datamodel.ProfilesI;
+import jalview.datamodel.SequenceI;
+import jalview.renderer.ResidueShaderI;
+
+public class SecondaryStructureConsensusThread extends AlignCalcWorker
+{
+ public SecondaryStructureConsensusThread(AlignViewportI alignViewport,
+ AlignmentViewPanel alignPanel)
+ {
+ super(alignViewport, alignPanel);
+ }
+
+ @Override
+ public void run()
+ {
+ if (calcMan.isPending(this))
+ {
+ return;
+ }
+ calcMan.notifyStart(this);
+ // long started = System.currentTimeMillis();
+ try
+ {
+ AlignmentAnnotation ssConsensus = getSSConsensusAnnotation();
+ AlignmentAnnotation gap = getGapAnnotation();
+ if ((ssConsensus == null && gap == null) || calcMan.isPending(this))
+ {
+ calcMan.workerComplete(this);
+ return;
+ }
+ while (!calcMan.notifyWorking(this))
+ {
+ try
+ {
+ if (ap != null)
+ {
+ ap.paintAlignment(false, false);
+ }
+ Thread.sleep(200);
+ } catch (Exception ex)
+ {
+ ex.printStackTrace();
+ }
+ }
+ if (alignViewport.isClosed())
+ {
+ abortAndDestroy();
+ return;
+ }
+ AlignmentI alignment = alignViewport.getAlignment();
+
+ int aWidth = -1;
+
+ if (alignment == null || (aWidth = alignment.getWidth()) < 0)
+ {
+ calcMan.workerComplete(this);
+ return;
+ }
+
+ eraseSSConsensus(aWidth);
+ computeSSConsensus(alignment);
+ updateResultAnnotation(true);
+
+ if (ap != null)
+ {
+ ap.paintAlignment(true, true);
+ }
+ } catch (OutOfMemoryError error)
+ {
+ calcMan.disableWorker(this);
+ ap.raiseOOMWarning("calculating consensus", error);
+ } finally
+ {
+ /*
+ * e.g. ArrayIndexOutOfBoundsException can happen due to a race condition
+ * - alignment was edited at same time as calculation was running
+ */
+ calcMan.workerComplete(this);
+ }
+ }
+
+ /**
+ * Clear out any existing consensus annotations
+ *
+ * @param aWidth
+ * the width (number of columns) of the annotated alignment
+ */
+ protected void eraseSSConsensus(int aWidth)
+ {
+ AlignmentAnnotation ssConsensus = getSSConsensusAnnotation();
+ if (ssConsensus != null)
+ {
+ ssConsensus.annotations = new Annotation[aWidth];
+ }
+ AlignmentAnnotation gap = getGapAnnotation();
+ if (gap != null)
+ {
+ gap.annotations = new Annotation[aWidth];
+ }
+ }
+
+ /**
+ * @param alignment
+ */
+ protected void computeSSConsensus(AlignmentI alignment)
+ {
+
+ SequenceI[] aseqs = getSequences();
+ int width = alignment.getWidth();
+ ProfilesI hSSConsensus = AAFrequency.calculateSS(aseqs, width, 0, width,
+ true);
+
+ alignViewport.setSequenceSSConsensusHash(hSSConsensus);
+ setColourSchemeConsensus(hSSConsensus);
+ }
+
+ /**
+ * @return
+ */
+ protected SequenceI[] getSequences()
+ {
+ return alignViewport.getAlignment().getSequencesArray();
+ }
+
+ /**
+ * @param hconsensus
+ */
+ protected void setColourSchemeConsensus(ProfilesI hSSconsensus)
+ {
+ ResidueShaderI cs = alignViewport.getResidueShading();
+ if (cs != null)
+ {
+ cs.setSsConsensus(hSSconsensus);
+ }
+ }
+
+ /**
+ * Get the Consensus annotation for the alignment
+ *
+ * @return
+ */
+ protected AlignmentAnnotation getSSConsensusAnnotation()
+ {
+ return alignViewport.getAlignmentSecondaryStructureConsensusAnnotation();
+ }
+
+ /**
+ * Get the Gap annotation for the alignment
+ *
+ * @return
+ */
+ protected AlignmentAnnotation getGapAnnotation()
+ {
+ return alignViewport.getAlignmentGapAnnotation();
+ }
+
+ /**
+ * update the consensus annotation from the sequence profile data using
+ * current visualization settings.
+ */
+ @Override
+ public void updateAnnotation()
+ {
+ updateResultAnnotation(false);
+ }
+
+ public void updateResultAnnotation(boolean immediate)
+ {
+ AlignmentAnnotation ssConsensus = getSSConsensusAnnotation();
+ ProfilesI hSSConsensus = (ProfilesI) getViewportSSConsensus();
+ if (immediate || !calcMan.isWorking(this) && ssConsensus != null
+ && hSSConsensus != null)
+ {
+ deriveSSConsensus(ssConsensus, hSSConsensus);
+ AlignmentAnnotation gap = getGapAnnotation();
+ if (gap != null)
+ {
+ deriveGap(gap, hSSConsensus);
+ }
+ }
+ }
+
+ /**
+ * Convert the computed consensus data into the desired annotation for
+ * display.
+ *
+ * @param consensusAnnotation
+ * the annotation to be populated
+ * @param hconsensus
+ * the computed consensus data
+ */
+ protected void deriveSSConsensus(AlignmentAnnotation ssConsensusAnnotation,
+ ProfilesI hSSConsensus)
+ {
+
+ long nseq = getSequences().length;
+ AAFrequency.completeSSConsensus(ssConsensusAnnotation, hSSConsensus,
+ hSSConsensus.getStartColumn(), hSSConsensus.getEndColumn() + 1,
+ alignViewport.isIgnoreGapsConsensus(),
+ alignViewport.isShowSequenceLogo(), nseq);
+ }
+
+ /**
+ * Convert the computed consensus data into a gap annotation row for display.
+ *
+ * @param gapAnnotation
+ * the annotation to be populated
+ * @param hconsensus
+ * the computed consensus data
+ */
+ protected void deriveGap(AlignmentAnnotation gapAnnotation,
+ ProfilesI hconsensus)
+ {
+ long nseq = getSequences().length;
+ AAFrequency.completeGapAnnot(gapAnnotation, hconsensus,
+ hconsensus.getStartColumn(), hconsensus.getEndColumn() + 1,
+ nseq);
+ }
+
+ /**
+ * Get the consensus data stored on the viewport.
+ *
+ * @return
+ */
+ protected Object getViewportSSConsensus()
+ {
+ // TODO convert ComplementConsensusThread to use Profile
+ return alignViewport.getSequenceSSConsensusHash();
+ }
+}
git://source.jalview.org / jalview.git / commitdiff