From 637cfe79987bf53bd4eb02444f4cbea0d4e30b69 Mon Sep 17 00:00:00 2001 From: rdk Date: Sun, 12 Dec 2021 11:07:11 +0100 Subject: [PATCH] add implementation of transform/reduce-to-chains command --- distro/test_data/1fbl.cif.gz | Bin 0 -> 95385 bytes distro/test_data/2W83.cif.gz | Bin 0 -> 145419 bytes distro/test_data/2W83.pdb.gz | Bin 0 -> 119602 bytes misc/test-scripts/testsets.sh | 30 ++++ misc/tutorials/hidden-commands.md | 25 +-- .../cz/siret/prank/domain/Protein.groovy | 6 +- .../groovy/cz/siret/prank/program/Main.groovy | 7 + .../siret/prank/program/params/Params.groovy | 16 +- .../routines/analyze/TransformRoutine.groovy | 158 ++++++++++++++++++ .../cz/siret/prank/utils/PdbUtils.groovy | 23 +++ 10 files changed, 250 insertions(+), 15 deletions(-) create mode 100644 distro/test_data/1fbl.cif.gz create mode 100644 distro/test_data/2W83.cif.gz create mode 100644 distro/test_data/2W83.pdb.gz create mode 100644 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-chains A,B # output: /2W83_A,B.cif.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif.gz -chains A,B -out_file distro/test_output/2W83_A,B.cif.gz # output: distro/test_output/2W83_A,B.cif.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains keep # output: /2W83.cif + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains keep -out_format pdb.gz # output: /2W83.pdb.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains all # output: /2W83_all.cif + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains A -out_format keep # output: /2W83_A.cif + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif.gz -chains A -out_format pdb.gz # output: /2W83_A.pdb.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/2W83.pdb.gz -chains A,B -out_format cif # output: /2W83_A,B.cif + + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif -chains A + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.pdb -chains A + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif.gz -chains A,B + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif.gz -chains A,B -out_file distro/test_output/1fbl_A,B.cif.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif -chains keep + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif -chains keep -out_format pdb.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif -chains all + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif -chains A -out_format keep + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.cif.gz -chains A -out_format pdb.gz + test ./prank.sh transform reduce-to-chains -f distro/test_data/1fbl.pdb.gz -chains A,B -out_format cif + +} + classifiers() { title TRAIN/EVAL USING DIFFERENT CLASSIFIERS @@ -283,6 +311,8 @@ feature_importances() { test ./prank.sh traineval -t chen11-fpocket.ds -e joined.ds -c config/train-default -feature_importances 1 -classifier FasterForest2 -label FF2 -loop 1 -cache_datasets 0 -out_subdir TEST/IMPORTANCES } + + ################################################################################################################### diff --git a/misc/tutorials/hidden-commands.md b/misc/tutorials/hidden-commands.md index 1133e3e3..29fdf6d4 100644 --- a/misc/tutorials/hidden-commands.md +++ b/misc/tutorials/hidden-commands.md @@ -60,7 +60,7 @@ Analyze a dataset with an explicitly specified residue labeling. ## Reduce structure to chains ~~~sh -./prank.sh analyze reduce-to-chains -f -chains -out_format +./prank.sh analyze reduce-to-chains -f -chains -out_format -out_file ~~~ * `-f <>` required, structure fie in one of the formats `pdb|pdb.gz|cif|cif.gz` * `-chains` required, coma separated list of chain names, wildcards: `keep`, `all` @@ -69,21 +69,24 @@ Analyze a dataset with an explicitly specified residue labeling. * `*` is not the same as keeping structure as is, but runs the reduction procedure with all the chains, useful for debugging * `-out_format` optional, default value is `keep` -- use the same format as the input * possible values: `keep|pdb|pdb.gz|cif|cif.gz` - +* `-out_file` optional, output structure file name, path relative to the shell working directory + * if specified, redced strucdure is saved under secified name and no other output is produced + * if not specified, default name is generated (see examples) and file is saved in the output directory specified with parameters `-o`, `-output_base_dir`, `-out_subdir` Examples: ~~~sh -./prank.sh analyze reduce-to-chains -f 2W83.cif -chains A # output file: 2W83_A.cif -./prank.sh analyze reduce-to-chains -f 2W83.cif.gz -chains A,B # output file: 2W83_A,B.cif.gz -./prank.sh analyze reduce-to-chains -f 2W83.cif -chains keep # output file: 2W83.cif -./prank.sh analyze reduce-to-chains -f 2W83.cif -chains keep -out_format pdb.gz # output file: 2W83.pdb.gz -./prank.sh analyze reduce-to-chains -f 2W83.cif -chains all # output file: 2W83_all.cif -./prank.sh analyze reduce-to-chains -f 2W83.cif -chains A -out_format keep # output file: 2W83_A.cif -./prank.sh analyze reduce-to-chains -f 2W83.cif.gz -chains A -out_format pdb.gz # output file: 2W83_A.pdb.gz -./prank.sh analyze reduce-to-chains -f 2W83.pdb.gz -chains A,B -out_format cif # output file: 2W83_A,B.cif +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains A # output: /2W83_A.cif +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.pdb -chains A # output: /2W83_A.pdb +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif.gz -chains A,B # output: /2W83_A,B.cif.gz +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif.gz -chains A,B -out_file distro/test_output/2W83_A,B.cif.gz # output: distro/test_output/2W83_A,B.cif.gz +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains keep # output: /2W83.cif +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains keep -out_format pdb.gz # output: /2W83.pdb.gz +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains all # output: /2W83_all.cif +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif -chains A -out_format keep # output: /2W83_A.cif +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.cif.gz -chains A -out_format pdb.gz # output: /2W83_A.pdb.gz +./prank.sh transform reduce-to-chains -f distro/test_data/2W83.pdb.gz -chains A,B -out_format cif # output: /2W83_A,B.cif ~~~ - ## Print diff --git a/src/main/groovy/cz/siret/prank/domain/Protein.groovy b/src/main/groovy/cz/siret/prank/domain/Protein.groovy index f0c447d3..8e5c0c4a 100644 --- a/src/main/groovy/cz/siret/prank/domain/Protein.groovy +++ b/src/main/groovy/cz/siret/prank/domain/Protein.groovy @@ -369,10 +369,10 @@ class Protein implements Parametrized { String saveToPdbFile(String fileName, boolean compressed = false) { if (compressed) { fileName += ".gz" - Futils.writeGzip fileName, structure.toPDB() - } else { - Futils.writeFile fileName, structure.toPDB() } + + PdbUtils.saveToFile(structure, "pdb", fileName, compressed) + return fileName } diff --git a/src/main/groovy/cz/siret/prank/program/Main.groovy b/src/main/groovy/cz/siret/prank/program/Main.groovy index 699812b5..0ec95ba3 100644 --- a/src/main/groovy/cz/siret/prank/program/Main.groovy +++ b/src/main/groovy/cz/siret/prank/program/Main.groovy @@ -9,6 +9,7 @@ import cz.siret.prank.program.params.Params import cz.siret.prank.program.routines.Routine import cz.siret.prank.program.routines.analyze.AnalyzeRoutine import cz.siret.prank.program.routines.analyze.PrintRoutine +import cz.siret.prank.program.routines.analyze.TransformRoutine import cz.siret.prank.program.routines.predict.PredictResiduesRoutine import cz.siret.prank.program.routines.predict.PredictRoutine import cz.siret.prank.program.routines.predict.RescoreRoutine @@ -339,6 +340,10 @@ class Main implements Parametrized, Writable { new AnalyzeRoutine(args, this).execute() } + private runTransform() { + new TransformRoutine(args, this).execute() + } + private runPrint() { new PrintRoutine(args, this).execute() } @@ -393,6 +398,8 @@ class Main implements Parametrized, Writable { break case 'analyze': runAnalyze() break + case 'transform': runTransform() + break case 'print': runPrint() break case 'run': runExperiment(args.unnamedArgs[0]) diff --git a/src/main/groovy/cz/siret/prank/program/params/Params.groovy b/src/main/groovy/cz/siret/prank/program/params/Params.groovy index 9f80aada..61006062 100644 --- a/src/main/groovy/cz/siret/prank/program/params/Params.groovy +++ b/src/main/groovy/cz/siret/prank/program/params/Params.groovy @@ -909,7 +909,7 @@ class Params { /** * Timestamp that will be added as a prefix to each message printed to stdout ("" = no timestamp) - * Example: "yyyy.MM.dd HHmm:" + * Example: "yyyy.MM.dd HH:mm:" */ @RuntimeParam String stdout_timestamp = "" @@ -1185,6 +1185,20 @@ class Params { @ModelParam boolean feat_csv_ignore_missing = false + + /** + * + */ + @RuntimeParam + String chains = "keep" + + @RuntimeParam + String out_format = "keep" + + @RuntimeParam + String out_file = null + + //===========================================================================================================// /** diff --git a/src/main/groovy/cz/siret/prank/program/routines/analyze/TransformRoutine.groovy b/src/main/groovy/cz/siret/prank/program/routines/analyze/TransformRoutine.groovy new file mode 100644 index 00000000..345b3c01 --- /dev/null +++ b/src/main/groovy/cz/siret/prank/program/routines/analyze/TransformRoutine.groovy @@ -0,0 +1,158 @@ +package cz.siret.prank.program.routines.analyze + +import com.google.common.base.Splitter +import com.google.common.collect.ImmutableMap +import cz.siret.prank.domain.* +import cz.siret.prank.domain.labeling.* +import cz.siret.prank.domain.loaders.LoaderParams +import cz.siret.prank.export.FastaExporter +import cz.siret.prank.geom.Atoms +import cz.siret.prank.geom.Struct +import cz.siret.prank.program.Main +import cz.siret.prank.program.PrankException +import cz.siret.prank.program.rendering.PymolRenderer +import cz.siret.prank.program.rendering.RenderingModel +import cz.siret.prank.program.routines.Routine +import cz.siret.prank.utils.BinCounter +import cz.siret.prank.utils.CmdLineArgs +import cz.siret.prank.utils.Futils +import cz.siret.prank.utils.PdbUtils +import cz.siret.prank.utils.Sutils +import groovy.transform.CompileStatic +import groovy.util.logging.Slf4j +import org.biojava.nbio.structure.ResidueNumber +import org.biojava.nbio.structure.Structure + +import static cz.siret.prank.geom.SecondaryStructureUtils.assignSecondaryStructure +import static cz.siret.prank.utils.Cutils.newSynchronizedList +import static cz.siret.prank.utils.Formatter.format +import static cz.siret.prank.utils.Futils.mkdirs +import static cz.siret.prank.utils.Futils.writeFile + +/** + * Various tools for analyzing datasets. + * Routine with sub-commands. + */ +@Slf4j +@CompileStatic +class TransformRoutine extends Routine { + + String subCommand + String label + Dataset dataset + CmdLineArgs args + + TransformRoutine(CmdLineArgs args, Main main) { + super(null) + + this.args = args + + subCommand = args.popFirstUnnamedArg() // next if present should be dataset + if (!commandRegister.containsKey(subCommand)) { + write "Invalid transform sub-command '$subCommand'! Available commands: " + commandRegister.keySet() + throw new PrankException("Invalid command.") + } + + dataset = main.loadDatasetOrFile() + + label = "transform_" + subCommand + "_" + dataset.label + outdir = main.findOutdir(label) + } + + void execute() { + write "executing transform $subCommand command" + + commandRegister.get(subCommand).call() + } + + //===========================================================================================================// + // Sub-Commands + //===========================================================================================================// + + final Map commandRegister = ImmutableMap.copyOf([ + "reduce-to-chains" : { cmdReduceToChains() } + ]) + +//===========================================================================================================// + + /** + * chain label = "()" + */ + private List chainLabels(Structure structure) { + return structure.chains.collect { Struct.getAuthorId(it) + "(" + Struct.getMmcifId(it) + ")" } + } + + private void cmdReduceToChains() { + String file = args.get("f") + String outFormatParam = params.out_format + String outFileParam = params.out_file + String chainsParam = params.chains + + def validVals = ["keep", "pdb", "pdb.gz", "cif", "cif.gz"] + if (!(outFormatParam in validVals)) { + throw new PrankException("Invalid value of out_format param: '$outFormatParam'. Valid values: $validVals") + } + + write "processing file [${Futils.absPath(file)}]" + + Structure structure = PdbUtils.loadFromFile(file) + String baseFileName = Futils.baseName(file) + String outFileBaseName // without extension + + List schains = structure.chains.collect { Struct.getAuthorId(it) }.toUnique().toSorted() + write "chains: " + chainLabels(structure) + write "atoms: " + Atoms.allFromStructure(structure).count + + if (chainsParam == "keep") { + write "keeping the structure as is / not reducing to chains" + outFileBaseName = baseFileName + } else { + List newChains + if (chainsParam == "all") { + write "selecting all the chains" + newChains = schains + outFileBaseName = baseFileName + "_all" + } else { + newChains = Sutils.split(chainsParam, ",") + outFileBaseName = baseFileName + "_" + newChains.join(",") + } + + write "reducing to chains: " + newChains + + structure = PdbUtils.reduceStructureToChains(structure, newChains) + write "chains (after reduction): " + chainLabels(structure) + write "atoms (after reduction): " + Atoms.allFromStructure(structure).count + } + + boolean compress = false + String outFormat = "pdb" + String outExt + if (outFormatParam == "keep") { + compress = Futils.isCompressed(file) + outFormat = Futils.realExtension(file) + outExt = Futils.realExtension(file) + ((compress) ? ".gz" : "") + if (outFormat == "ent") { + outFormat = "pdb" + } + } else { + compress = Futils.isCompressed(outFormatParam) + outFormat = Sutils.removeSuffix(outFormatParam, ".gz") + outExt = outFormat + ((compress) ? ".gz" : "") + } + + String outFilePath + if (outFileParam != null) { + outFilePath = outFileParam + } else { + mkdirs(outdir) + writeParams(outdir) + String outFileName = outFileBaseName + "." + outExt + outFilePath = outdir + "/" + outFileName + } + + write "Output file: " + Futils.absPath(outFilePath) + + PdbUtils.saveToFile(structure, outFormat, outFilePath, compress) + } + +} diff --git a/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy b/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy index 5ae3a4d1..908fde8c 100644 --- a/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy +++ b/src/main/groovy/cz/siret/prank/utils/PdbUtils.groovy @@ -110,6 +110,29 @@ class PdbUtils { return struc } + /** + * @param fileName + * @param format "cif" or "pdb" + * @param compressed - compress to gz + * @return file name used + */ + static String saveToFile(Structure structure, String format, String fileName, boolean compressed = false) { + String content + if (format == "cif") { + content = structure.toMMCIF() + } else { + content = structure.toPDB() + } + + if (compressed) { + Futils.writeGzip fileName, content + } else { + Futils.writeFile fileName, content + } + return fileName + } + +//===========================================================================================================// static String correctResidueCode(String residueCode) { //MSE is only found as a molecular replacement for MET