Java tutorial
/************************************************************************* * * * This file is part of the 20n/act project. * * 20n/act enables DNA prediction for synthetic biology/bioengineering. * * Copyright (C) 2017 20n Labs, Inc. * * * * Please direct all queries to act@20n.com. * * * * This program 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. * * * * This program 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 this program. If not, see <http://www.gnu.org/licenses/>. * * * *************************************************************************/ package act.installer.reachablesexplorer; import act.shared.Chemical; import com.act.reachables.Cascade; import com.act.reachables.ReactionPath; import com.act.utils.CLIUtil; import com.github.benmanes.caffeine.cache.Cache; import com.github.benmanes.caffeine.cache.Caffeine; import com.mongodb.BasicDBObject; import com.mongodb.DB; import com.mongodb.MongoClient; import com.mongodb.ServerAddress; import freemarker.template.Configuration; import freemarker.template.Template; import freemarker.template.TemplateException; import freemarker.template.TemplateExceptionHandler; import org.apache.commons.cli.CommandLine; import org.apache.commons.cli.Option; import org.apache.commons.lang3.StringUtils; import org.apache.commons.lang3.tuple.Pair; import org.apache.logging.log4j.LogManager; import org.apache.logging.log4j.Logger; import org.mongojack.DBCursor; import org.mongojack.DBQuery; import org.mongojack.JacksonDBCollection; import org.twentyn.proteintodna.DNADesign; import org.twentyn.proteintodna.DNAOrgECNum; import org.twentyn.proteintodna.ProteinInformation; import java.io.File; import java.io.FileWriter; import java.io.IOException; import java.io.PrintWriter; import java.io.Writer; import java.util.ArrayList; import java.util.Arrays; import java.util.Collections; import java.util.HashMap; import java.util.LinkedList; import java.util.List; import java.util.Map; import java.util.Objects; import java.util.Set; import java.util.regex.Pattern; import java.util.stream.Collectors; public class FreemarkerRenderer { public class DnaDesignTableProperties { private String dnaConstructFileName; private String proteinConstructFileName; private String dnaSeqShortName; private DNAOrgECNum dnaSeq; public DnaDesignTableProperties(String dnaConstructFileName, String proteinConstructFileName, String dnaSeqShortName, DNAOrgECNum dnaSeq) { this.dnaConstructFileName = dnaConstructFileName; this.proteinConstructFileName = proteinConstructFileName; this.dnaSeq = dnaSeq; this.dnaSeqShortName = dnaSeqShortName; } public String getDnaConstructFileName() { return dnaConstructFileName; } public String getProteinConstructFileName() { return proteinConstructFileName; } public String getDnaSeqShortName() { return dnaSeqShortName; } public DNAOrgECNum getDnaSeq() { return dnaSeq; } } public static final Logger LOGGER = LogManager.getFormatterLogger(FreemarkerRenderer.class); private static final String OPTION_DB_HOST = "H"; private static final String OPTION_DB_PORT = "p"; private static final String OPTION_DB_NAME = "n"; private static final String OPTION_INSTALLER_SOURCE_DB = "i"; private static final String OPTION_REACHABLES_COLLECTION = "r"; private static final String OPTION_SEQUENCES_COLLECTION = "s"; private static final String OPTION_DNA_COLLECTION = "d"; private static final String OPTION_RENDERING_CACHE = "c"; private static final String OPTION_OUTPUT_DEST = "o"; private static final String OPTION_OMIT_PATHWAYS_AND_DESIGNS = "x"; private static final String OPTION_RENDER_SOME = "m"; private static final String OPTION_PATHWAY_COLLECTION = "g"; private static final String DEFAULT_HOST = "localhost"; private static final Integer DEFAULT_PORT = 27017; private static final String DEFAULT_DB_NAME = "wiki_reachables"; private static final String DEFAULT_RENDERING_CACHE = "data/reachables-explorer-rendering-cache"; private static final String DEFAULT_REACHABLES_COLLECTION = "SHOULD_COME_FROM_CMDLINE"; // "reachables_2016-12-26"; private static final String DEFAULT_CHEMICALS_DATABASE = "SHOULD_COME_FROM_CMDLINE"; // "jarvis_2016-12-09"; private static final String DEFAULT_SEQUENCES_COLLECTION = "SHOULD_COME_FROM_CMDLINE"; // "sequences_2016-12-26"; private static final String DEFAULT_DNA_COLLECTION = "SHOULD_COME_FROM_CMDLINE"; // "designs_2016-12-26"; private static final String DEFAULT_PATHWAY_COLLECTION = "SHOULD_COME_FROM_CMDLINE"; // "pathways_jarvis_dec21"; public static final String HELP_MESSAGE = StringUtils.join( new String[] { "This class consumes and renders a DB of reachable molecules, pathways, and DNA designs." }, " "); public static final List<Option.Builder> OPTION_BUILDERS = new ArrayList<Option.Builder>() { { add(Option.builder(OPTION_DB_HOST).argName("DB host") .desc(String.format("The database host to which to connect (default: %s)", DEFAULT_HOST)) .hasArg().longOpt("db-host")); add(Option.builder(OPTION_DB_PORT).argName("DB port") .desc(String.format("The port on which to connect to the database (default: %d)", DEFAULT_PORT)) .hasArg().longOpt("db-port")); add(Option.builder(OPTION_INSTALLER_SOURCE_DB).argName("DB name") .desc(String.format( "The name of the database from which to fetch chemicals and reactions (default: %s)", DEFAULT_CHEMICALS_DATABASE)) .hasArg().required().longOpt("source-db-name")); add(Option.builder(OPTION_DB_NAME).argName("DB name") .desc(String.format( "The name of the DB where reachables, pathways, and designs are located(default: %s)", DEFAULT_DB_NAME)) .hasArg().longOpt("dest-db-name")); add(Option.builder(OPTION_REACHABLES_COLLECTION).argName("collection name") .desc(String.format( "The name of the collection from which to read reachables data (default: %s)", DEFAULT_REACHABLES_COLLECTION)) .hasArg().required().longOpt("reachables-collection")); add(Option.builder(OPTION_SEQUENCES_COLLECTION).argName("collection name") .desc(String.format( "The name of the collection from which to read sequence documents (default: %s)", DEFAULT_SEQUENCES_COLLECTION)) .hasArg().required().longOpt("seq-collection")); add(Option.builder(OPTION_DNA_COLLECTION).argName("collection name") .desc(String.format("The name of the collection from which to read DNA designs (default: %s)", DEFAULT_DNA_COLLECTION)) .hasArg().required().longOpt("dna-collection")); add(Option.builder(OPTION_RENDERING_CACHE).argName("path to cache") .desc(String.format( "A directory in which to find rendered images for reachables documents (default: %s)", DEFAULT_RENDERING_CACHE)) .hasArg().longOpt("cache-dir")); add(Option.builder(OPTION_OUTPUT_DEST).argName("path").desc( "A directory into which to write wiki pages (subdirectories will be automatically created)") .hasArg().required().longOpt("output")); add(Option.builder(OPTION_OMIT_PATHWAYS_AND_DESIGNS) .desc("Omit pathways and designs, replacing them with an order link").longOpt("no-pathways")); add(Option.builder(OPTION_OMIT_PATHWAYS_AND_DESIGNS) .desc("Omit pathways and designs, replacing them with an order link").longOpt("no-pathways")); add(Option.builder(OPTION_RENDER_SOME).argName("molecule").desc( "Render pages for specified molecules; can be a numeric ids, InChIs, or InChI Keys, *separated by '|'* " + "for InChI compatibility. Molecules ust exist in chemical source DB if InChI or InChI Key is used.") .hasArgs().valueSeparator('|').longOpt("render-this")); add(Option.builder(OPTION_PATHWAY_COLLECTION).argName("pathways") .desc("The pathway collection to read pathways from").longOpt("pathways").hasArg().required()); } }; private static final String DEFAULT_REACHABLE_TEMPLATE_FILE = "Mediawiki.ftl"; private static final String DEFAULT_PATHWAY_TEMPLATE_FILE = "MediaWikiPathways.ftl"; private static final int MAX_SEQUENCE_LENGTH = 50; private static final int SEQUENCE_SAMPLE_START = 3000; private static final int SEQUENCE_SAMPLE_SIZE = 80; private static final Pattern REGEX_ID = Pattern.compile("^\\d+$"); private static final Pattern REGEX_INCHI = Pattern.compile("^InChI=1S?/"); // Based on https://en.wikipedia.org/wiki/International_Chemical_Identifier#InChIKey private static final Pattern REGEX_INCHI_KEY = Pattern.compile("^[A-Z]{14}-[A-Z]{10}-[A-Z]$"); private static final String ORDER_PATH = "/order"; private static final String ORDER_INCHI_KEY_PARAM = "inchi_key"; private String reachableTemplateName; private String pathwayTemplateName; private Loader loader; private File reachablesDest; private File pathsDest; private File seqsDest; private Boolean hidePathways = false; // Note: there should be one of these per process. TODO: make this a singleton. private Configuration cfg; private Template reachableTemplate; private Template pathwayTemplate; private JacksonDBCollection<DNADesign, String> dnaDesignCollection; private Map<Long, List<PathwayDoc>> completedPathways = new HashMap<>(); private Cache<Long, Reachable> reachablesCache = Caffeine.newBuilder().maximumSize(1000).build(); public static void main(String[] args) throws Exception { CLIUtil cliUtil = new CLIUtil(Loader.class, HELP_MESSAGE, OPTION_BUILDERS); CommandLine cl = cliUtil.parseCommandLine(args); File baseOutputDir = new File(cl.getOptionValue(OPTION_OUTPUT_DEST)); if (!baseOutputDir.exists()) { cliUtil.failWithMessage("Unable to find output directory at %s", baseOutputDir.getAbsolutePath()); return; } File reachablesOut = new File(baseOutputDir, "Reachables"); File pathsOut = new File(baseOutputDir, "Paths"); File seqsOut = new File(baseOutputDir, "Sequences"); for (File subdir : Arrays.asList(reachablesOut, pathsOut, seqsOut)) { if (!subdir.exists()) { LOGGER.info("Creating output directory at %s", subdir.getAbsolutePath()); subdir.mkdir(); } else if (!subdir.isDirectory()) { cliUtil.failWithMessage("Output directory at %s is not a directory", subdir.getAbsolutePath()); return; } } FreemarkerRenderer renderer = FreemarkerRendererFactory.build( cl.getOptionValue(OPTION_DB_HOST, DEFAULT_HOST), Integer.valueOf(cl.getOptionValue(OPTION_DB_PORT, DEFAULT_PORT.toString())), cl.getOptionValue(OPTION_DB_NAME, DEFAULT_DB_NAME), cl.getOptionValue(OPTION_REACHABLES_COLLECTION, DEFAULT_REACHABLES_COLLECTION), cl.getOptionValue(OPTION_SEQUENCES_COLLECTION, DEFAULT_SEQUENCES_COLLECTION), cl.getOptionValue(OPTION_DNA_COLLECTION, DEFAULT_DNA_COLLECTION), cl.getOptionValue(OPTION_RENDERING_CACHE, DEFAULT_RENDERING_CACHE), cl.getOptionValue(OPTION_INSTALLER_SOURCE_DB, DEFAULT_CHEMICALS_DATABASE), cl.getOptionValue(OPTION_PATHWAY_COLLECTION, DEFAULT_PATHWAY_COLLECTION), cl.hasOption(OPTION_OMIT_PATHWAYS_AND_DESIGNS), reachablesOut, pathsOut, seqsOut); LOGGER.info("Page generation starting"); List<Long> idsToRender = Collections.emptyList(); if (cl.hasOption(OPTION_RENDER_SOME)) { idsToRender = Arrays.stream(cl.getOptionValues(OPTION_RENDER_SOME)).map(renderer::lookupMolecule) .collect(Collectors.toList()); } renderer.generatePages(idsToRender); } private Long lookupMolecule(String someKey) { if (REGEX_ID.matcher(someKey).find()) { // Note: this doesn't verify that the chemical id is valid. Maybe we should do that? return Long.valueOf(someKey); } else if (REGEX_INCHI.matcher(someKey).find()) { Chemical c = loader.getChemicalSourceDB().getChemicalFromInChI(someKey); if (c != null) { return c.getUuid(); } } else if (REGEX_INCHI_KEY.matcher(someKey).find()) { Chemical c = loader.getChemicalSourceDB().getChemicalFromInChIKey(someKey); if (c != null) { return c.getUuid(); } } else { String msg = String.format("Unable to find key type for query '%s'", someKey); LOGGER.error(msg); throw new IllegalArgumentException(msg); } String msg = String.format("Unable to find matching chemical for query '%s'", someKey); LOGGER.error(msg); throw new IllegalArgumentException(msg); } private FreemarkerRenderer(Loader loader, Boolean hidePathways, File reachablesDest, File pathsDest, File seqsDest) { this.reachableTemplateName = DEFAULT_REACHABLE_TEMPLATE_FILE; this.pathwayTemplateName = DEFAULT_PATHWAY_TEMPLATE_FILE; this.loader = loader; this.hidePathways = hidePathways; this.reachablesDest = reachablesDest; this.pathsDest = pathsDest; this.seqsDest = seqsDest; } private void init(String dbHost, Integer dbPort, String dbName, String dnaCollection, String pathwayCollection) throws IOException { cfg = new Configuration(Configuration.VERSION_2_3_23); cfg.setClassLoaderForTemplateLoading(this.getClass().getClassLoader(), "/act/installer/reachablesexplorer/templates"); cfg.setDefaultEncoding("UTF-8"); cfg.setTemplateExceptionHandler(TemplateExceptionHandler.RETHROW_HANDLER); cfg.setLogTemplateExceptions(true); reachableTemplate = cfg.getTemplate(reachableTemplateName); pathwayTemplate = cfg.getTemplate(pathwayTemplateName); // TODO: move this elsewhere. MongoClient client = new MongoClient(new ServerAddress(dbHost, dbPort)); DB db = client.getDB(dbName); dnaDesignCollection = JacksonDBCollection.wrap(db.getCollection(dnaCollection), DNADesign.class, String.class); Cascade.setCollectionName(pathwayCollection); } public void generatePages(List<Long> idsToRender) throws IOException, TemplateException { // Limit iteration to only molecules we care about if any are specified. DBCursor<ReactionPath> cascadeCursor = idsToRender == null || idsToRender.size() == 0 ? Cascade.get_pathway_collection().find() : Cascade.get_pathway_collection().find(DBQuery.in("target", idsToRender)); int i = 0; while (cascadeCursor.hasNext()) { // Hacked cursor munging to only consider targets of pathways. ReactionPath thisPath = cascadeCursor.next(); Reachable r = getReachable(thisPath.getTarget()); /* Don't generate any pathway pages if we're instructed to skip pathways. We still have to make sure the * Reachable objects are constructed, however, so allow the loop to progress to this point before continuing. */ if (this.hidePathways) { continue; } String inchiKey = r.getInchiKey(); if (inchiKey != null) { PathwayDoc pathwayDoc = generatePathDoc(r, thisPath, this.pathsDest, this.seqsDest); List<PathwayDoc> attributions = completedPathways.get(thisPath.getTarget()); if (attributions == null) { attributions = new ArrayList<>(); completedPathways.put(thisPath.getTarget(), attributions); } attributions.add(pathwayDoc); i++; if (i % 100 == 0) { LOGGER.info("Completed %d pathways", i); } } else { LOGGER.error("page does not have an inchiKey"); } } LOGGER.info("Done generating pathway pages, moving on to reachables"); // No iterate over all the reachable documents we've created and generate pages for each using our pathway links. DBCursor<Reachable> reachableCursor = idsToRender == null || idsToRender.size() == 0 ? loader.getJacksonReachablesCollection().find() : loader.getJacksonReachablesCollection().find(DBQuery.in("_id", idsToRender)); i = 0; while (reachableCursor.hasNext()) { Reachable r = reachableCursor.next(); if (r.getInchiKey() == null || r.getInchiKey().isEmpty()) { LOGGER.error("Found reachable %d with no InChI key--skipping", r.getId()); continue; } try (Writer w = new PrintWriter(new File(this.reachablesDest, r.getInchiKey()))) { List<PathwayDoc> pathwayDocs = completedPathways.getOrDefault(r.getId(), new ArrayList<>()); Object model = buildReachableModel(r, pathwayDocs); reachableTemplate.process(model, w); } i++; if (i % 100 == 0) { LOGGER.info("Completed %d reachables", i); } } LOGGER.info("Page generation complete"); } private Reachable getReachable(Long id) { Reachable r = reachablesCache.getIfPresent(id); if (r == null) { /* Temporary fix: create reachables on the fly for pathway targets to ensure we have documents to use when * generating the molecule pages. This should not be necessary in a world where reachables are all loaded into * the DB before pathways. */ r = loader.constructOrFindReachableById(id); if (r == null) { // This should be impossible, but there was previously a check for this condition so... String msg = String.format("Could not construct reachable %d, because not found in the DB", id); LOGGER.error(msg); throw new RuntimeException(msg); } reachablesCache.put(r.getId(), r); } return r; } private Object buildReachableModel(Reachable r, List<PathwayDoc> pathwayDocs) { /* Freemarker's template language is based on a notion of "hashes," which are effectively just an untyped hierarchy * of maps and arrays culminating in scalar values (think of it like a JSON doc done up in plain Java types). * There are new facilities to run some Java accessors from within freemarker templates, but the language is * sufficiently brittle on its own that complicating things seems like a recipe for much pain. * * This is just how Freemarker works. Oh well. */ Map<String, Object> model = new HashMap<>(); model.put("pageTitle", r.getPageName()); model.put("inchi", r.getInchi()); model.put("smiles", r.getSmiles()); model.put("structureRendering", r.getStructureFilename()); model.put("cascade", r.getPathwayVisualization()); if (hidePathways) { model.put("hidePathways", true); // TODO: is there a cleaner way to make this URL? model.put("orderLink", String.format("{{SERVER}}%s?%s=%s", ORDER_PATH, ORDER_INCHI_KEY_PARAM, r.getInchiKey())); } if (r.getWordCloudFilename() != null) { model.put("wordcloudRendering", r.getWordCloudFilename()); } List<Object> pathways = new ArrayList<>(); for (PathwayDoc doc : pathwayDocs) { pathways.add(new HashMap<String, String>() { { put("link", doc.getPageName()); put("name", doc.getPathText()); // With help from http://stackoverflow.com/questions/13183982/html-entity-for-check-mark put("hasDna", doc.getHasDNA() ? "✓" : ""); } }); } if (pathways.size() > 0) { model.put("pathways", pathways); } List<PatentSummary> patentSummaries = r.getPatentSummaries(); if (patentSummaries != null && !patentSummaries.isEmpty()) { List<Map<String, String>> patentModel = patentSummaries.stream().map(p -> { return new HashMap<String, String>() { { put("title", p.getTitle()); put("link", p.generateUSPTOURL()); put("id", p.getId().replaceFirst("-.*$", "")); // Strip date + XML suffix, just leave grant number. } }; }).collect(Collectors.toList()); model.put("patents", patentModel); } Map<Chemical.REFS, BasicDBObject> xrefs = r.getXref(); // We check that xrefs is not null to avoid NPEs when a Reachable does not have xrefs (cross-references) populated. // It is expected that projections such as L3 or L4 are in that situation. if (xrefs != null) { // Each XREF being populated in a Reachable as DBObjects, serialization and deserialization causes funky problems // to appear. In particular, casting to BasicDBObjects fails because Jackson deserialized it as a LinkedHashMap // See http://stackoverflow.com/questions/28821715/java-lang-classcastexception-java-util-linkedhashmap-cannot-be-cast-to-com-test if (xrefs.containsKey(Chemical.REFS.BING)) { BasicDBObject bingXref = xrefs.get(Chemical.REFS.BING); Map<String, Object> bingMetadata = (Map) bingXref.get("metadata"); List<Map> bingUsageTerms = (List) bingMetadata.get("usage_terms"); if (bingUsageTerms.size() > 0) { List<Map<String, Object>> bingUsageTermsModel = bingUsageTerms.stream() .map(usageTerm -> new HashMap<String, Object>() { { put("usageTerm", usageTerm.get("usage_term")); put("urls", usageTerm.get("urls")); } }).collect(Collectors.toList()); Collections.sort(bingUsageTermsModel, (o1, o2) -> ((ArrayList) o2.get("urls")).size() - ((ArrayList) o1.get("urls")).size()); model.put("bingUsageTerms", bingUsageTermsModel); } } if (xrefs.containsKey(Chemical.REFS.WIKIPEDIA)) { BasicDBObject wikipediaXref = xrefs.get(Chemical.REFS.WIKIPEDIA); String wikipediaUrl = wikipediaXref.getString("dbid"); model.put("wikipediaUrl", wikipediaUrl); } } if (r.getSynonyms() != null) { if (r.getSynonyms().getPubchemSynonyms() != null) { List<Map<String, Object>> pubchemSynonymModel = r.getSynonyms().getPubchemSynonyms().entrySet() .stream().map(entry -> new HashMap<String, Object>() { { put("synonymType", entry.getKey().toString()); put("synonyms", entry.getValue().stream().collect(Collectors.toList())); } }).collect(Collectors.toList()); model.put("pubchemSynonyms", pubchemSynonymModel); } if (r.getSynonyms().getMeshHeadings() != null) { List<Map<String, Object>> meshHeadingModel = r.getSynonyms().getMeshHeadings().entrySet().stream() .map(entry -> new HashMap<String, Object>() { { String key = entry.getKey().toString(); put("synonymType", "NONE".equals(key) ? "MeSH" : key); put("synonyms", entry.getValue().stream().collect(Collectors.toList())); } }).collect(Collectors.toList()); model.put("meshHeadings", meshHeadingModel); } } if (r.getPhysiochemicalProperties() != null) { PhysiochemicalProperties physiochemicalProperties = r.getPhysiochemicalProperties(); model.put("physiochemicalProperties", new HashMap<String, String>() { { put("pka", String.format("%.2f", physiochemicalProperties.getPkaAcid1())); put("logp", String.format("%.2f", physiochemicalProperties.getLogPTrue())); put("hlb", String.format("%.2f", physiochemicalProperties.getHlbVal())); } }); } return model; } private static class PathwayDoc { String pageName; String pathText; Boolean hasDNA; public PathwayDoc(String pageName, String pathText, Boolean hasDNA) { this.pageName = pageName; this.pathText = pathText; this.hasDNA = hasDNA; } public String getPageName() { return pageName; } public String getPathText() { return pathText; } public Boolean getHasDNA() { return hasDNA; } } public PathwayDoc generatePathDoc(Reachable target, ReactionPath path, File pathDestination, File sequenceDestination) throws IOException, TemplateException { DBCursor<ReactionPath> cursor = Cascade.get_pathway_collection() .find(new BasicDBObject("target", target.getId())); String sourceDocName = makeSourceDocName(target); if (sourceDocName == null) { LOGGER.error("Target %d does not have inchiKey", path.getTarget()); return null; } String pathwayDocName = String.format("Pathway_%s_%d", sourceDocName, path.getRank()); List<DnaDesignTableProperties> designDocsAndSummaries = path.getDnaDesignRef() != null ? renderSequences(sequenceDestination, pathwayDocName, path.getDnaDesignRef()) : Collections.emptyList(); Pair<Object, String> model = buildPathModel(path, designDocsAndSummaries); if (model != null) { pathwayTemplate.process(model.getLeft(), new FileWriter(new File(pathDestination, pathwayDocName))); } return new PathwayDoc(pathwayDocName, model.getRight(), designDocsAndSummaries != null && designDocsAndSummaries.size() > 0); } private List<DnaDesignTableProperties> renderSequences(File sequenceDestination, String docPrefix, String seqRef) throws IOException { DNADesign designDoc = dnaDesignCollection.findOneById(seqRef); if (designDoc == null) { LOGGER.error("Could not find dna seq for id %s", seqRef); return Collections.emptyList(); } List<DnaDesignTableProperties> sequenceFilesAndSummaries = new ArrayList<>(); List<DNAOrgECNum> designs = new ArrayList<>(designDoc.getDnaDesigns()); Collections.sort(designs, (a, b) -> { int result = a.getNumProteins().compareTo(b.getNumProteins()); if (result != 0) { return result; } // Comparing org and ec number is expensive, so ignore it for now. return a.getDna().compareTo(b.getDna()); }); for (int i = 0; i < designs.size(); i++) { String design = designs.get(i).getDna(); if (design == null) { LOGGER.error("No DNA found for design %d, reference %s", i, seqRef); continue; } design = design.toUpperCase(); int designSize = design.length(); String shortVersion; if (designSize > SEQUENCE_SAMPLE_START + SEQUENCE_SAMPLE_SIZE) { shortVersion = design.substring(SEQUENCE_SAMPLE_START, SEQUENCE_SAMPLE_START + SEQUENCE_SAMPLE_SIZE); } else { shortVersion = design.substring(designSize / 2 - SEQUENCE_SAMPLE_SIZE / 2, designSize / 2 + SEQUENCE_SAMPLE_SIZE / 2); } // Hack to get the DNA design sequence to be displayed on 4 lines. Introduce <br> tags at each 4th of the string. shortVersion = StringUtils.join(new String[] { shortVersion.substring(0, SEQUENCE_SAMPLE_SIZE / 4), shortVersion.substring(SEQUENCE_SAMPLE_SIZE / 4, SEQUENCE_SAMPLE_SIZE / 2), shortVersion.substring(SEQUENCE_SAMPLE_SIZE / 2, 3 * SEQUENCE_SAMPLE_SIZE / 4), shortVersion.substring(3 * SEQUENCE_SAMPLE_SIZE / 4) }, "<br />"); String constructFilename = String.format("Design_%s_seq%d.txt", docPrefix, i + 1); try (FileWriter writer = new FileWriter(new File(sequenceDestination, constructFilename))) { writer.write(design); writer.write("\n"); } String proteinDataFileName = String.format("Protein_%s_seq%d.txt", docPrefix, i + 1); try (FileWriter writer = new FileWriter(new File(sequenceDestination, proteinDataFileName))) { for (Set<ProteinInformation> proteinSet : designs.get(i).getListOfProteinInformation()) { String header = ">"; String proteinSeq = ""; List<String> descriptions = new ArrayList<>(); List<String> organisms = new ArrayList<>(); Boolean isEcNumSet = false; Boolean proteinSeqSet = false; for (ProteinInformation proteinInformation : proteinSet) { if (!isEcNumSet && proteinInformation.getEcnum() != null && !proteinInformation.getEcnum().equals("")) { header += proteinInformation.getEcnum(); isEcNumSet = true; } if (!proteinSeqSet) { proteinSeq = proteinInformation.getProteinSeq(); proteinSeqSet = true; } if (proteinInformation.getOrganism() != null && !proteinInformation.getOrganism().equals("")) { organisms.add(proteinInformation.getOrganism()); } if (proteinInformation.getProteinDesc() != null && !proteinInformation.getProteinDesc().equals("")) { descriptions.add(proteinInformation.getProteinDesc()); } } if (!isEcNumSet) { header += "EC ?.?.?.?"; } header += " | ["; int counter = 0; for (String description : descriptions) { header += description; if (counter < descriptions.size() - 1) { header += ", "; } counter++; } header += "] ["; counter = 0; for (String organism : organisms) { header += organism; if (counter < organisms.size() - 1) { header += ", "; } counter++; } header += "]"; writer.write(header); writer.write("\n"); writer.write(proteinSeq); writer.write("\n"); } } sequenceFilesAndSummaries.add(new DnaDesignTableProperties(constructFilename, proteinDataFileName, shortVersion, designs.get(i))); } return sequenceFilesAndSummaries; } private String makeSourceDocName(Reachable r) throws IOException { String inchiKey = r.getInchiKey(); if (inchiKey == null) { LOGGER.error("Reachable %s does not have inchiKey", r.getInchi()); return null; } return inchiKey; } private Pair<Object, String> buildPathModel(ReactionPath p, List<DnaDesignTableProperties> designs) throws IOException { Map<String, Object> model = new HashMap<>(); LinkedList<Object> pathwayItems = new LinkedList<>(); List<String> chemicalNames = new ArrayList<>(); model.put("pathwayitems", pathwayItems); // Pathway nodes start at the target and work back, so reverse them to make page order go from start to finish. for (Cascade.NodeInformation i : p.getPath()) { Map<String, Object> nodeModel = new HashMap<>(); pathwayItems.push(nodeModel); nodeModel.put("isreaction", i.getIsReaction()); if (i.getIsReaction()) { String label = i.getLabel(); label = label.replaceAll("&+", " "); List<String> ecNums = Arrays.stream(label.split("\\s")).filter(s -> !s.isEmpty()) .collect(Collectors.toList()); nodeModel.put("ecnums", ecNums); // TODO: clean up this title to make mediawiki happy with it. List<String> organisms = new ArrayList<>(i.getOrganisms()); Collections.sort(organisms); nodeModel.put("organisms", organisms); List<String> pmids = new ArrayList<>(i.getPmids()); Collections.sort(pmids); nodeModel.put("pmids", pmids); } else { Reachable r = getReachable(i.getId()); if (r == null) { LOGGER.error("Unable to locate pathway chemical %d in reachables db", i.getId()); nodeModel.put("name", "(unknown)"); } else { nodeModel.put("link", r.getInchiKey()); // TODO: we really need a way of picking a good name for each molecule. // If the page name is the InChI, we reduce it to the formula for the purpose of pathway visualisation. String name = r.getPageName().startsWith("InChI") ? r.getPageName().split("/")[1] : r.getPageName(); nodeModel.put("name", name); chemicalNames.add(name); if (r.getStructureFilename() != null) { nodeModel.put("structureRendering", r.getStructureFilename()); } else { LOGGER.warn("No structure filename for %s", r.getPageName()); } } } } String pageTitle = StringUtils.join(chemicalNames, " <- "); model.put("pageTitle", pageTitle); List<Map<String, Object>> dna = new ArrayList<>(); int i = 1; for (DnaDesignTableProperties design : designs) { final int num = i; // Sigh, must be final to use in this initialization block. dna.add(new HashMap<String, Object>() { { put("file", design.getDnaConstructFileName()); put("sample", design.getDnaSeqShortName()); put("num", Integer.valueOf(num).toString()); put("proteinFile", design.getProteinConstructFileName()); put("org_ec", renderDNADesignMetadata(design.getDnaSeq())); } }); i++; } if (dna.size() > 0) { model.put("dna", dna); } return Pair.of(model, pageTitle); } private List<String> renderDNADesignMetadata(DNAOrgECNum dnaOrgECNum) { List<Set<ProteinInformation>> setOfOrgAndEcnum = dnaOrgECNum.getListOfProteinInformation(); return setOfOrgAndEcnum.stream().filter(Objects::nonNull).map(this::renderSetOfProteinDesignMetadata) .collect(Collectors.toList()); } private String renderSetOfProteinDesignMetadata(Set<ProteinInformation> proteinInformationSet) { List<String> listOfProteinMetaData = proteinInformationSet.stream().filter(Objects::nonNull) .map(this::renderProteinMetadata).collect(Collectors.toList()); String concatenatedListOfProteinMetaData = StringUtils.join(listOfProteinMetaData, ", "); return StringUtils.capitalize(concatenatedListOfProteinMetaData); } private String renderProteinMetadata(ProteinInformation proteinInformation) { String proteinMetadata = proteinInformation.getEcnum() == null ? String.format("from organism %s", proteinInformation.getOrganism()) : String.format("from organism %s, enzyme from EC# %s", proteinInformation.getOrganism(), proteinInformation.getEcnum()); return proteinMetadata; } public static class FreemarkerRendererFactory { public static FreemarkerRenderer build(String dbHost, Integer dbPort, String dbName, String reachablesCollection, String sequencesCollection, String dnaCollection, String renderingCache, String chemicalsDB, String pathwayCollection, Boolean hidePathways, File reachablesDest, File pathsDest, File seqsDest) throws IOException { Loader loader = new Loader(dbHost, dbPort, chemicalsDB, // sourceDB -- only needed if rendering a specific mol (to lookup id from inchikey) dbName, // targetDB -- wiki_reachables, from which the reachables/sequences/pathway data is read reachablesCollection, sequencesCollection, renderingCache); FreemarkerRenderer renderer = new FreemarkerRenderer(loader, hidePathways, reachablesDest, pathsDest, seqsDest); renderer.init(dbHost, dbPort, dbName, dnaCollection, pathwayCollection); return renderer; } } }