/* * 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 . * The Jalview Authors are detailed in the 'AUTHORS' file. */ package jalview.ws.jws2; import jalview.api.AlignCalcWorkerI; import jalview.datamodel.AlignmentAnnotation; import jalview.datamodel.Annotation; import jalview.gui.AlignFrame; import jalview.ws.jws2.dm.AAConSettings; import jalview.ws.jws2.jabaws2.Jws2Instance; import jalview.ws.params.WsParamSetI; import jalview.ws.uimodel.AlignAnalysisUIText; import java.text.MessageFormat; import java.util.ArrayList; import java.util.LinkedHashMap; import java.util.List; import java.util.TreeSet; import java.util.regex.Pattern; import compbio.data.sequence.RNAStructReader.AlifoldResult; import compbio.data.sequence.FastaSequence; import compbio.data.sequence.RNAStructScoreManager; import compbio.data.sequence.Range; import compbio.data.sequence.Score; import compbio.metadata.Argument; /** * Client for the JABA RNA Alifold Service * * @author daluke - Daniel Barton * */ public class RNAalifoldClient extends JabawsCalcWorker implements AlignCalcWorkerI { String methodName; AlignFrame af; // keeps track of whether the RNAalifold result includes base contact // probabilities boolean bpScores; public RNAalifoldClient(Jws2Instance sh, AlignFrame alignFrame, WsParamSetI preset, List paramset) { super(sh, alignFrame, preset, paramset); af = alignFrame; methodName = sh.serviceType; alignedSeqs = true; submitGaps = true; nucleotidesAllowed = true; proteinAllowed = false; initViewportParams(); } public String getCalcId() { return CALC_ID; } private static String CALC_ID = "jalview.ws.jws2.RNAalifoldClient"; public static AlignAnalysisUIText getAlignAnalysisUITest() { return new AlignAnalysisUIText( compbio.ws.client.Services.RNAalifoldWS.toString(), jalview.ws.jws2.RNAalifoldClient.class, CALC_ID, true, false, true, "RNAAliFold Prediction", "When checked, RNA secondary structure predictions will be calculated for the alignment, and updated when edits are made.", "Change RNAAliFold settings...", "Modify settings for the RNAAliFold prediction. Use this to hide or show different results of the RNA calculation, and change RNA folding parameters"); } @Override public String getServiceActionText() { return "Submitting RNA alignment for Secondary Structure prediction using " + "RNAalifold Service"; } @Override boolean checkValidInputSeqs(boolean dynamic, List seqs) { return (seqs.size() > 1); } @Override public void updateResultAnnotation(boolean immediate) { if (immediate || !calcMan.isWorking(this) && scoremanager != null) { List ourAnnot = new ArrayList(); // Unpack the ScoreManager List structs = ((RNAStructScoreManager) scoremanager) .getStructs(); List> data = ((RNAStructScoreManager) scoremanager) .getData(); // test to see if this data object contains base pair contacts Score fscore = data.get(0).first(); this.bpScores = (fscore.getMethod() .equals(AlifoldResult.contactProbabilities.toString())); // add annotation for the consensus sequence alignment createAnnotationRowforScoreHolder(ourAnnot, getCalcId(), structs.get(0), null, null); // Add annotations for the mfe Structure createAnnotationRowforScoreHolder(ourAnnot, getCalcId(), structs.get(1), data.get(1), null); // decide whether to add base pair contact probability histogram int count = 2; if (bpScores) { createAnnotationRowforScoreHolder(ourAnnot, getCalcId(), structs.get(2), data.get(0), data.get(2)); count++; } // Now loop for the rest of the Annotations (if there it isn't stochastic // output // only the centroid and MEA structures remain anyway) for (int i = count; i < structs.size(); i++) { // The ensemble values should be displayed in the description of the // first (or all?) Stochastic Backtrack Structures. if (!data.get(i).first().getMethod() .equals(AlifoldResult.ensembleValues.toString())) { createAnnotationRowforScoreHolder(ourAnnot, getCalcId(), structs.get(i), data.get(i), null); } } if (ourAnnot.size() > 0) { updateOurAnnots(ourAnnot); ap.adjustAnnotationHeight(); } } } protected void createAnnotationRowforScoreHolder( List ourAnnot, String calcId, String struct, TreeSet data, TreeSet descriptionData) { /* * If contactProbability information is returned from RNAalifold it is * stored in the first TreeSet object corresponding to the String Id * which holds the consensus alignment. The method enumeration is then * updated to AlifoldResult.contactProbabilties. This line recreates the * same data object as was overwritten with the contact probabilites data. */ if (data == null) data = compbio.data.sequence.RNAStructReader .newEmptyScore(AlifoldResult.consensusAlignment); if (descriptionData == null) descriptionData = data; String[] typenameAndDescription = constructTypenameAndDescription(descriptionData .first()); String typename = typenameAndDescription[0]; String description = typenameAndDescription[1]; AlignmentAnnotation annotation = alignViewport.getAlignment() .findOrCreateAnnotation(typename, calcId, false, null, null); constructAnnotationFromScoreHolder(annotation, struct, data); /* * update annotation description with the free Energy, frequency in ensemble * or other data where appropriate. * * Doesnt deal with AlifoldResult.ensembleValues, the free energy of * ensemble and frequency of mfe structure in ensemble. How to deal with * these? */ annotation.description = description; annotation.belowAlignment = false; // annotation.showAllColLabels = true; alignViewport.getAlignment().validateAnnotation(annotation); af.setMenusForViewport(); ourAnnot.add(annotation); } private AlignmentAnnotation constructAnnotationFromScoreHolder( AlignmentAnnotation annotation, String struct, TreeSet data) { Annotation[] anns = new Annotation[gapMap != null ? gapMap.length + 1 : struct.length()]; if (data != null && data.size() > 1 && data.first().getMethod() .equals(AlifoldResult.contactProbabilities.toString())) { // The base pair probabilities are stored in a set in scoreholder. we want // a map LinkedHashMap basePairs = new LinkedHashMap(); for (Score score : data) { // The Score objects contain a set of size one containing the range and // an ArrayList of size one containing the probabilty basePairs.put(score.getRanges().first(), new Float(score .getScores().get(0))); } for (int i = 0, ri = 0, iEnd = struct.length(); i < iEnd; i++, ri++) { if (gapMap != null) { // skip any gapped columns in the input data while (!gapMap[ri]) { ri++; } } // Return all the contacts associated with position i LinkedHashMap contacts = isContact(basePairs, i + 1); String description = ""; float prob = 0f; if (contacts.size() == 0) { description = "No Data"; } else { for (Range contact : contacts.keySet()) { float t = contacts.get(contact); if (t > prob) prob = t; description += Integer.toString(contact.from) + "->" + Integer.toString(contact.to) + ": " + Float.toString(t) + "% | "; } } anns[ri] = new Annotation(struct.substring(i, i + 1), description, isSS(struct.charAt(i)), prob); } } else if (data == null || data.size() == 1) { for (int i = 0, ri = 0, iEnd = struct.length(); i < iEnd; i++, ri++) { if (gapMap != null) { // skip any gapped columns in the input data while (!gapMap[ri] && ri < gapMap.length) { ri++; } if (ri == gapMap.length) { break; } } anns[ri] = new Annotation(struct.substring(i, i + 1), "", isSS(struct.charAt(i)), Float.NaN); } annotation.graph = 0; // No graph } annotation.annotations = anns; return annotation; } private String[] constructTypenameAndDescription(Score score) { String description = ""; String typename = ""; String datatype = score.getMethod(); // Look up java switch syntax and use one here if (datatype.equals(AlifoldResult.mfeStructure.toString())) { description = MessageFormat.format( "Minimum Free Energy Structure. Energy: {0} = {1} + {2}", score.getScores().get(0), score.getScores().get(1), score .getScores().get(2)); typename = "MFE Structure"; } else if (datatype.equals(AlifoldResult.contactProbabilityStructure .toString())) { description = MessageFormat .format("Base Pair Contact Probabilities. " + "Energy of Ensemble: {0} Frequency of Ensemble: {1}", score.getScores().get(0), score.getScores().get(1)); typename = "Contact Probabilities"; } else if (datatype.equals(AlifoldResult.centroidStructure.toString())) { description = MessageFormat.format( "Centroid Structure. Energy: {0} = {1} + {2}", score .getScores().get(0), score.getScores().get(1), score .getScores().get(2)); typename = "Centroid Structure"; } else if (datatype.equals(AlifoldResult.stochBTStructure.toString())) { if (score.getScores().size() > 0) { description = MessageFormat.format("Probability: {0} Energy: {1}", score.getScores().get(0), score.getScores().get(1)); } else description = "Stochastic Backtrack Structure"; } else if (datatype.equals(AlifoldResult.MEAStucture.toString())) { description = MessageFormat.format( "Maximum Expected Accuracy Values: '{' {0} MEA={1} '}", score .getScores().get(0), score.getScores().get(1)); typename = "MEA Structure"; } else if (datatype.equals(AlifoldResult.consensusAlignment.toString())) { typename = "RNAalifold Consensus"; description = "Consensus Alignment Produced by RNAalifold"; } else { typename = datatype; description = typename; } return new String[] { typename, description }; } // Check whether, at position i there is a base contact and return all the // contacts at this position. Should be in order of descending probability. private LinkedHashMap isContact( LinkedHashMap basePairs, int i) { LinkedHashMap contacts = new LinkedHashMap(); for (Range contact : basePairs.keySet()) { // finds the contacts associtated with position i ordered by the natural // ordering of the Scores TreeSet in ScoreManager which is, descending // probability if (contact.from == i || contact.to == i) contacts.put(contact, basePairs.get(contact)); } return contacts; } private char isSS(char chr) { String regex = "\\(|\\)|\\{|\\}|\\[|\\]"; char ss = (Pattern.matches(regex, Character.toString(chr))) ? 'S' : ' '; return ss; } }