use of de.bioforscher.jstructure.si.model.ReconstructionResult in project jstructure by JonStargaryen.
the class A03_ReconstructByVariousStrategy method handleChain.
private static void handleChain(ExplorerChain explorerChain) {
logger.info("[{}] starting job", explorerChain.getStfId());
try {
Chain nativeChain = explorerChain.getChain();
Path nativeChainPath = Files.createTempFile("nativechain-", ".pdb");
Files.write(nativeChainPath, nativeChain.getPdbRepresentation().getBytes());
List<ContactStructuralInformation> contactStructuralInformation = explorerChain.getContacts();
// annotate with PLIP data
PLIPInteractionContainer plipInteractionContainer = nativeChain.getFeature(PLIPInteractionContainer.class);
for (ContactStructuralInformation csi : contactStructuralInformation) {
AminoAcid aminoAcid1 = nativeChain.select().residueNumber(csi.getResidueIdentifier1()).asAminoAcid();
AminoAcid aminoAcid2 = nativeChain.select().residueNumber(csi.getResidueIdentifier2()).asAminoAcid();
if (plipInteractionContainer.getHydrogenBonds().stream().anyMatch(hydrogenBond -> isContact(hydrogenBond, aminoAcid1, aminoAcid2))) {
csi.markAsHydrogenBond();
}
if (plipInteractionContainer.getHydrophobicInteractions().stream().anyMatch(hydrophobicInteraction -> isContact(hydrophobicInteraction, aminoAcid1, aminoAcid2))) {
csi.markAsHydrophobicInteraction();
}
}
int numberOfNativeContacts = contactStructuralInformation.size();
int numberOfContactsToSelect = (int) (numberOfNativeContacts * DEFAULT_COVERAGE);
List<ReconstructionContactMap> contactMaps = Stream.of(ReconstructionStrategyDefinition.values()).map(ReconstructionStrategyDefinition::getReconstructionStrategy).flatMap(reconstructionStrategy -> IntStream.range(0, REDUNDANCY).boxed().flatMap(i -> {
if (!reconstructionStrategy.isNegatable()) {
ReconstructionContactMap contactMap = reconstructionStrategy.composeReconstructionContactMap(nativeChain, contactStructuralInformation, numberOfContactsToSelect);
contactMap.setName(reconstructionStrategy.getName() + "-" + (i + 1));
return Stream.of(contactMap);
} else {
// short, long, hydrogen, and hydrophobic bins have to be negated explicitly to get comparable results
Pair<ReconstructionContactMap, ReconstructionContactMap> contactMapPair = reconstructionStrategy.composeReconstructionAndNegatedReconstructionContactMap(nativeChain, contactStructuralInformation, numberOfContactsToSelect);
contactMapPair.getLeft().setName(reconstructionStrategy.getName() + "-" + (i + 1));
contactMapPair.getRight().setName(reconstructionStrategy.getNegatedName() + "-" + (i + 1));
return Stream.of(contactMapPair.getLeft(), contactMapPair.getRight());
}
})).filter(reconstructionContactMap -> reconstructionContactMap.getNumberOfContacts() > 0).collect(Collectors.toList());
Map<String, List<Future<ReconstructionResult>>> reconstructionFutures = new HashMap<>();
for (ReconstructionContactMap contactMap : contactMaps) {
String name = contactMap.getName().split("-")[0];
logger.info("[{}] handling contact map definition {}", explorerChain.getStfId(), name);
if (!reconstructionFutures.containsKey(name)) {
reconstructionFutures.put(name, new ArrayList<>());
}
List<Future<ReconstructionResult>> bin = reconstructionFutures.get(name);
bin.add(executorService.submit(new ConfoldServiceWorker("/home/sb/programs/confold_v1.0/confold.pl", contactMap.getSequence(), contactMap.getSecondaryStructureElements(), contactMap.getCaspRRRepresentation(), contactMap.getConfoldRRType())));
}
for (Map.Entry<String, List<Future<ReconstructionResult>>> reconstructionFuture : reconstructionFutures.entrySet()) {
try {
String name = reconstructionFuture.getKey();
List<Chain> reconstructions = reconstructionFuture.getValue().stream().map(future -> {
try {
return future.get();
} catch (Exception e) {
throw new ComputationException(e);
}
}).map(ReconstructionResult::getChains).flatMap(Collection::stream).collect(Collectors.toList());
logger.info("[{}][{}] {} reconstructs in bin", explorerChain.getStfId(), name, reconstructions.size());
List<TMAlignAlignmentResult> alignmentResults = new ArrayList<>();
List<Path> tmpFiles = new ArrayList<>();
if (reconstructions.isEmpty()) {
throw new ComputationException("reconstruction did not yield any reconstructs");
}
for (Chain reconstructedChain : reconstructions) {
Path reconstructPath = Files.createTempFile("confoldservice-recon", ".pdb");
tmpFiles.add(reconstructPath);
Files.write(reconstructPath, reconstructedChain.getPdbRepresentation().getBytes());
alignmentResults.add(TM_ALIGN_SERVICE.process(new String[] { "/home/sb/programs/tmalign", nativeChainPath.toFile().getAbsolutePath(), reconstructPath.toFile().getAbsolutePath() }));
}
logger.info("[{}][{}] {} alignments in bin", explorerChain.getStfId(), name, alignmentResults.size());
if (alignmentResults.isEmpty()) {
throw new ComputationException("tmalign did not yield any alignments");
}
for (TMAlignAlignmentResult alignmentResult : alignmentResults) {
double rmsd = alignmentResult.getRootMeanSquareDeviation().getScore();
String line = explorerChain.getStfId() + "," + name + "," + rmsd;
logger.info("[{}][{}] {}", explorerChain.getStfId(), name, line);
fileWriter.write(line + System.lineSeparator());
fileWriter.flush();
}
// cleanup
for (Path tmpFile : tmpFiles) {
Files.delete(tmpFile);
}
} catch (IOException e) {
throw new ComputationException(e);
}
}
} catch (IOException | AlignmentException e) {
throw new ComputationException(e);
}
}
use of de.bioforscher.jstructure.si.model.ReconstructionResult in project jstructure by JonStargaryen.
the class A04_CreateRmsdVsCoveragePlot method handleChain.
private static void handleChain(ExplorerChain explorerChain) {
logger.info("handling chain {}", explorerChain.getStfId());
try {
Chain nativeChain = explorerChain.getChain();
Path nativeChainPath = Files.createTempFile("nativechain-", ".pdb");
Files.write(nativeChainPath, nativeChain.getPdbRepresentation().getBytes());
ReconstructionContactMap nativeContactMap = ReconstructionContactMap.createReconstructionContactMap(nativeChain, ContactDefinitionFactory.createAlphaCarbonContactDefinition(8.0));
List<AminoAcid> aminoAcids = nativeChain.getAminoAcids();
List<Pair<AminoAcid, AminoAcid>> contacts = nativeContactMap.getLongRangeContacts();
int numberNativeLongRangeContacts = contacts.size();
List<ReconstructionContactMap> reconstructionContactMaps = new ArrayList<>();
for (int coverage = 5; coverage <= 100; coverage = coverage + 5) {
int numberOfContactsToSelect = (int) Math.round(0.01 * coverage * numberNativeLongRangeContacts);
for (int run = 0; run < REDUNDANCY; run++) {
Collections.shuffle(contacts);
List<Pair<AminoAcid, AminoAcid>> selectedContacts = contacts.subList(0, numberOfContactsToSelect);
ReconstructionContactMap contactMap = new ReconstructionContactMap(aminoAcids, selectedContacts, nativeContactMap.getContactDefinition());
contactMap.setName("p" + coverage + "-" + (run + 1));
reconstructionContactMaps.add(contactMap);
}
}
Map<String, List<Future<ReconstructionResult>>> reconstructionFutures = new HashMap<>();
for (ReconstructionContactMap contactMap : reconstructionContactMaps) {
String name = contactMap.getName().split("-")[0];
logger.info("handling contact map with coverage {}", name);
if (!reconstructionFutures.containsKey(name)) {
reconstructionFutures.put(name, new ArrayList<>());
}
List<Future<ReconstructionResult>> bin = reconstructionFutures.get(name);
bin.add(executorService.submit(new ConfoldServiceWorker("/home/sb/programs/confold_v1.0/confold.pl", contactMap.getSequence(), contactMap.getSecondaryStructureElements(), contactMap.getCaspRRRepresentation(), nativeContactMap.getConfoldRRType())));
}
for (Map.Entry<String, List<Future<ReconstructionResult>>> reconstructionFuture : reconstructionFutures.entrySet()) {
try {
String name = reconstructionFuture.getKey();
List<Chain> reconstructions = reconstructionFuture.getValue().stream().map(future -> {
try {
return future.get();
} catch (Exception e) {
throw new ComputationException(e);
}
}).map(ReconstructionResult::getChains).flatMap(Collection::stream).collect(Collectors.toList());
List<TMAlignAlignmentResult> alignmentResults = new ArrayList<>();
List<Path> tmpFiles = new ArrayList<>();
for (Chain reconstructedChain : reconstructions) {
Path reconstructPath = Files.createTempFile("confoldservice-recon", ".pdb");
tmpFiles.add(reconstructPath);
Files.write(reconstructPath, reconstructedChain.getPdbRepresentation().getBytes());
alignmentResults.add(TM_ALIGN_SERVICE.process(new String[] { "/home/sb/programs/tmalign", nativeChainPath.toFile().getAbsolutePath(), reconstructPath.toFile().getAbsolutePath() }));
}
if (alignmentResults.isEmpty()) {
throw new ComputationException("tmalign did not yield any alignments");
}
for (TMAlignAlignmentResult alignmentResult : alignmentResults) {
double rmsd = alignmentResult.getRootMeanSquareDeviation().getScore();
String line = explorerChain.getStfId() + "," + name.replace("p", "") + "," + rmsd;
logger.info(line);
fileWriter.write(line + System.lineSeparator());
fileWriter.flush();
}
// cleanup
for (Path tmpFile : tmpFiles) {
Files.delete(tmpFile);
}
} catch (IOException e) {
throw new ComputationException(e);
}
}
} catch (IOException | AlignmentException e) {
throw new ComputationException(e);
}
}
use of de.bioforscher.jstructure.si.model.ReconstructionResult in project jstructure by JonStargaryen.
the class A04A_CreatePyMolRendering method handleChain.
private static void handleChain(ExplorerChain explorerChain) {
logger.info("handling chain {}", explorerChain.getStfId());
try {
Chain nativeChain = explorerChain.getChain();
Path nativeChainPath = Files.createTempFile("nativechain-", ".pdb");
Files.write(nativeChainPath, nativeChain.getPdbRepresentation().getBytes());
ReconstructionContactMap nativeContactMap = ReconstructionContactMap.createReconstructionContactMap(nativeChain, ContactDefinitionFactory.createAlphaCarbonContactDefinition(8.0));
List<AminoAcid> aminoAcids = nativeChain.getAminoAcids();
List<Pair<AminoAcid, AminoAcid>> contacts = nativeContactMap.getLongRangeContacts();
int numberNativeLongRangeContacts = contacts.size();
List<ReconstructionContactMap> reconstructionContactMaps = new ArrayList<>();
IntStream.of(5, 30, 100).forEach(coverage -> {
int numberOfContactsToSelect = (int) Math.round(0.01 * coverage * numberNativeLongRangeContacts);
for (int run = 0; run < REDUNDANCY; run++) {
Collections.shuffle(contacts);
List<Pair<AminoAcid, AminoAcid>> selectedContacts = contacts.subList(0, numberOfContactsToSelect);
ReconstructionContactMap contactMap = new ReconstructionContactMap(aminoAcids, selectedContacts, nativeContactMap.getContactDefinition());
contactMap.setName("p" + coverage + "-" + (run + 1));
reconstructionContactMaps.add(contactMap);
}
});
Map<String, List<Future<ReconstructionResult>>> reconstructionFutures = new HashMap<>();
for (ReconstructionContactMap contactMap : reconstructionContactMaps) {
String name = contactMap.getName().split("-")[0];
logger.info("handling contact map with coverage {}", name);
if (!reconstructionFutures.containsKey(name)) {
reconstructionFutures.put(name, new ArrayList<>());
}
List<Future<ReconstructionResult>> bin = reconstructionFutures.get(name);
bin.add(executorService.submit(new ConfoldServiceWorker("/home/sb/programs/confold_v1.0/confold.pl", contactMap.getSequence(), contactMap.getSecondaryStructureElements(), contactMap.getCaspRRRepresentation(), nativeContactMap.getConfoldRRType())));
}
for (Map.Entry<String, List<Future<ReconstructionResult>>> reconstructionFuture : reconstructionFutures.entrySet()) {
try {
String name = reconstructionFuture.getKey();
List<Chain> reconstructions = reconstructionFuture.getValue().stream().map(future -> {
try {
return future.get();
} catch (Exception e) {
throw new ComputationException(e);
}
}).map(ReconstructionResult::getChains).flatMap(Collection::stream).collect(Collectors.toList());
for (Chain reconstructedChain : reconstructions) {
Files.write(OUTPUT_PATH.resolve(name + ".pdb"), reconstructedChain.getPdbRepresentation().getBytes());
}
} catch (IOException e) {
throw new ComputationException(e);
}
}
} catch (IOException e) {
throw new ComputationException(e);
}
}
use of de.bioforscher.jstructure.si.model.ReconstructionResult in project jstructure by JonStargaryen.
the class ConfoldServiceWorker method call.
@Override
public ReconstructionResult call() {
long start = System.currentTimeMillis();
Path sequencePath = null;
Path mapPath = null;
Path secondaryStructurePath = null;
Path outputDirectory = null;
try {
sequencePath = Files.createTempFile("confoldworker-seq", ".fasta");
mapPath = Files.createTempFile("confoldworker-map", ".rr");
secondaryStructurePath = Files.createTempFile("confoldworker-sse", ".ss");
outputDirectory = Files.createTempDirectory("confoldworker-output");
Files.write(sequencePath, sequence.getBytes());
Files.write(mapPath, contacts.getBytes());
Files.write(secondaryStructurePath, secondaryStructure.getBytes());
String[] arguments = new String[] { serviceLocation, "-rrtype", confoldRRType, "-seq", sequencePath.toFile().getAbsolutePath(), "-rr", mapPath.toFile().getAbsolutePath(), "-ss", secondaryStructurePath.toFile().getAbsolutePath(), "-o", outputDirectory.toFile().getAbsolutePath() };
logger.debug("spawning confold process with arguments:{}{}", System.lineSeparator(), arguments);
ProcessBuilder processBuilder = new ProcessBuilder(arguments);
Process process = processBuilder.start();
process.waitFor();
List<Chain> chains = Files.list(outputDirectory.resolve("stage1")).filter(path -> path.toFile().getName().endsWith(".pdb")).filter(path -> path.toFile().getName().contains("_model")).map(path -> StructureParser.fromPath(path).parse()).map(Structure::getFirstChain).collect(Collectors.toList());
long time = System.currentTimeMillis() - start;
return new ReconstructionResult(chains, time);
} catch (IOException | InterruptedException e) {
throw new RuntimeException(e);
} finally {
// cleanup
tryDeleteFile(sequencePath);
tryDeleteFile(mapPath);
tryDeleteFile(secondaryStructurePath);
tryDeleteDirectory(outputDirectory);
}
}
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