Examples with Structure de.bioforscher.jstructure.model.structure.Structure used on opensource projects

Example 51 with Structure

use of de.bioforscher.jstructure.model.structure.Structure in project jstructure by JonStargaryen.

the class A05_WriteEarlyFoldingContactCsv method handleLineLocally.

private static Optional<String> handleLineLocally(String line) {
    try {
        System.out.println(line);
        String[] split = line.split(";");
        String entryId = split[0];
        String pdbId = split[1];
        List<Integer> experimentIds = Pattern.compile(",").splitAsStream(split[2].replaceAll("\\[", "").replaceAll("]", "")).map(Integer::valueOf).collect(Collectors.toList());
        Structure structure = StructureParser.fromPdbId(pdbId).parse();
        Chain chain = structure.chains().findFirst().get();
        Start2FoldXmlParser.parseSpecificExperiment(chain, Start2FoldConstants.XML_DIRECTORY.resolve(entryId + ".xml"), experimentIds);
        earlyFoldingResidues = chain.aminoAcids().filter(aminoAcid -> aminoAcid.getFeature(Start2FoldResidueAnnotation.class).isEarly()).collect(Collectors.toList());
        // filter for contacts of EFR
        PLIPInteractionContainer plipInteractionContainer = chain.getFeature(PLIPInteractionContainer.class);
        System.out.println(pdbId + "\t" + earlyFoldingResidues.size() + "\t" + StandardFormat.format(plipInteractionContainer.getInteractions().size() / (double) earlyFoldingResidues.size()) + "\t" + plipInteractionContainer.getInteractions().size());
        // ignore really small or non-interacting groups of EFR
        if (plipInteractionContainer.getInteractions().size() < 2) {
            return Optional.empty();
        }
        return Optional.of(plipInteractionContainer.getInteractions().stream().map(A05_WriteEarlyFoldingContactCsv::handleInteraction).collect(Collectors.joining(System.lineSeparator())));
    } catch (Exception e) {
        e.printStackTrace();
        logger.info("calculation failed for {}", line, e);
        return Optional.empty();
    }
}

Example 52 with Structure

use of de.bioforscher.jstructure.model.structure.Structure in project jstructure by JonStargaryen.

the class A01_ReportGeneralStatistics method handleStrongFile.

private static void handleStrongFile(Path path) {
    try {
        String pdbId = Jsoup.parse(path.toFile(), "UTF-8").getElementsByTag("protein").attr("pdb_id");
        Structure structure = StructureParser.fromPdbId(pdbId).parse();
        Chain chain = structure.chains().findFirst().get();
        Start2FoldXmlParser.parse(chain, path);
        boolean hasStabilityData = chain.aminoAcids().map(aminoAcid -> aminoAcid.getFeature(Start2FoldResidueAnnotation.class)).anyMatch(Start2FoldResidueAnnotation::isStrong);
        if (!hasStabilityData) {
            return;
        }
        long count = chain.aminoAcids().filter(aminoAcid -> aminoAcid.getFeature(Start2FoldResidueAnnotation.class).isStrong()).count();
        strong.add((int) count);
        weak.add((int) (chain.aminoAcids().count() - count));
    } catch (IOException e) {
        throw new UncheckedIOException(e);
    }
}

Example 53 with Structure

use of de.bioforscher.jstructure.model.structure.Structure in project jstructure by JonStargaryen.

the class A03_WriteFunctionalClassificationArff method handleLine.

private static Optional<String> handleLine(String line) {
    try {
        logger.info("handling {}", line);
        String[] split = line.split(";");
        String pdbId = split[1];
        Structure structure = StructureParser.fromPdbId(pdbId).parse();
        Chain chain = structure.getFirstChain();
        List<AminoAcid> aminoAcids = chain.aminoAcids().collect(Collectors.toList());
        aminoAcids.forEach(RawFeatureVector::assignRawFeatureVector);
        List<Integer> functionalResidueNumbers = Start2FoldConstants.extractFunctioanlResidueNumbers(split);
        List<AminoAcid> functionalResidues = new ArrayList<>();
        // do nothing if no annotation of functional residues exists
        if (!functionalResidueNumbers.isEmpty()) {
            FunctionalResidueParser.parse(chain, functionalResidueNumbers);
            chain.aminoAcids().filter(aminoAcid -> aminoAcid.getFeature(FunctionalResidueAnnotation.class).isFunctional()).forEach(functionalResidues::add);
        }
        // ignore proteins lacking annotation of functional residues
        if (functionalResidues.isEmpty()) {
            return Optional.empty();
        }
        // smooth features
        aminoAcids.forEach(aminoAcid -> SmoothedFeatureVector.assignSmoothedFeatureVector(aminoAcids, aminoAcid));
        return Optional.of(aminoAcids.stream().filter(aminoAcid -> !(aminoAcid instanceof Proline)).map(aminoAcid -> {
            SmoothedFeatureVector smoothedFeatureVector = aminoAcid.getFeature(SmoothedFeatureVector.class);
            return StandardFormat.format(smoothedFeatureVector.getEnergy()) + "," + StandardFormat.format(smoothedFeatureVector.getEgor()) + "," + StandardFormat.format(smoothedFeatureVector.getSecondaryStructureElementSize()) + "," + StandardFormat.format(aminoAcid.getFeature(LoopFraction.class).getLoopFraction()) + // already smoothed
            "," + StandardFormat.format(smoothedFeatureVector.getRasa()) + "," + StandardFormat.format(smoothedFeatureVector.getLocalInteractions()) + "," + StandardFormat.format(smoothedFeatureVector.getLocalHydrogen()) + "," + StandardFormat.format(smoothedFeatureVector.getLocalHydrophobic()) + "," + StandardFormat.format(smoothedFeatureVector.getLocalBackbone()) + "," + StandardFormat.format(smoothedFeatureVector.getNonLocalInteractions()) + "," + StandardFormat.format(smoothedFeatureVector.getNonLocalHydrogen()) + "," + StandardFormat.format(smoothedFeatureVector.getNonLocalHydrophobic()) + "," + StandardFormat.format(smoothedFeatureVector.getNonLocalBackbone()) + "," + StandardFormat.format(smoothedFeatureVector.getBetweenness()) + "," + StandardFormat.format(smoothedFeatureVector.getCloseness()) + "," + StandardFormat.format(smoothedFeatureVector.getClusteringCoefficient()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrogenBetweenness()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrogenCloseness()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrogenClusteringCoefficient()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrophobicBetweenness()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrophobicCloseness()) + "," + StandardFormat.format(smoothedFeatureVector.getHydrophobicClusteringCoefficient()) + "," + StandardFormat.format(smoothedFeatureVector.getConvBetweenness()) + "," + StandardFormat.format(smoothedFeatureVector.getConvCloseness()) + "," + StandardFormat.format(smoothedFeatureVector.getConvClusteringCoefficient()) + "," + StandardFormat.format(smoothedFeatureVector.getDistinctNeighborhoods()) + "," + StandardFormat.format(smoothedFeatureVector.getConvDistinctNeighborhoods()) + "," + (functionalResidues.contains(aminoAcid) ? "functional" : "non-functional");
        }).collect(Collectors.joining(System.lineSeparator())));
    } catch (Exception e) {
        logger.warn("computation for {} failed", line, e);
        return Optional.empty();
    }
}

Example 54 with Structure

use of de.bioforscher.jstructure.model.structure.Structure in project jstructure by JonStargaryen.

the class A06_EarlyFoldingFrequencies method handleLine.

private static void handleLine(String line) {
    System.out.println(line);
    String[] split = line.split(";");
    String entryId = split[0];
    String pdbId = split[1];
    List<Integer> experimentIds = Pattern.compile(",").splitAsStream(split[2].replaceAll("\\[", "").replaceAll("]", "")).map(Integer::valueOf).collect(Collectors.toList());
    Structure structure = StructureParser.fromPdbId(pdbId).parse();
    Chain chain = structure.chains().findFirst().get();
    Start2FoldXmlParser.parseSpecificExperiment(chain, Start2FoldConstants.XML_DIRECTORY.resolve(entryId + ".xml"), experimentIds);
    List<AminoAcid> earlyFoldingResidues = chain.aminoAcids().filter(aminoAcid -> aminoAcid.getFeature(Start2FoldResidueAnnotation.class).isEarly()).collect(Collectors.toList());
    chain.aminoAcids().forEach(aminoAcid -> {
        int ordinal = AminoAcid.Family.resolveOneLetterCode(aminoAcid.getOneLetterCode()).ordinal();
        aminoAcidFrequencies[ordinal]++;
    });
    earlyFoldingResidues.forEach(aminoAcid -> {
        int ordinal = AminoAcid.Family.resolveOneLetterCode(aminoAcid.getOneLetterCode()).ordinal();
        earlyFoldingFrequencies[ordinal]++;
    });
}

Example 55 with Structure

use of de.bioforscher.jstructure.model.structure.Structure in project jstructure by JonStargaryen.

the class A02_CreatePyMolRenderJobsForStrongResidues method composePyMolCommand.

private static Optional<String> composePyMolCommand(Path path) {
    try {
        String entryId = path.toFile().getName().split("\\.")[0];
        String pdbId = Jsoup.parse(path.toFile(), "UTF-8").getElementsByTag("protein").attr("pdb_id");
        Structure structure = StructureParser.fromPdbId(pdbId).parse();
        Chain chain = structure.chains().findFirst().get();
        Start2FoldXmlParser.parse(chain, Start2FoldConstants.XML_DIRECTORY.resolve(entryId + ".xml"));
        List<Integer> strongResidues = chain.aminoAcids().filter(aminoAcid -> aminoAcid.getFeature(Start2FoldResidueAnnotation.class).isStrong()).map(AminoAcid::getResidueIdentifier).map(ResidueIdentifier::getResidueNumber).collect(Collectors.toList());
        if (strongResidues.isEmpty()) {
            return Optional.empty();
        }
        return Optional.of("delete all" + System.lineSeparator() + "fetch " + pdbId + ", async=0" + System.lineSeparator() + // hide non-relevant stuff
        "hide everything" + System.lineSeparator() + "show cartoon, chain A" + System.lineSeparator() + // decolor everything
        "color grey80" + System.lineSeparator() + "zoom (chain A)" + System.lineSeparator() + strongResidues.stream().map(res -> "color efr, resi " + res).collect(Collectors.joining(System.lineSeparator())) + System.lineSeparator() + "ray" + System.lineSeparator() + "png " + Start2FoldConstants.PYMOL_DIRECTORY.resolve(entryId + "-strong.png") + System.lineSeparator());
    } catch (IOException e) {
        return Optional.empty();
    }
}