From e8c7f3c5a6df5aff3366fdc64533fa2dcd6185a8 Mon Sep 17 00:00:00 2001 From: Woosub-Kim Date: Thu, 24 Aug 2023 16:40:20 +0900 Subject: [PATCH] add new example files --- example/1tim.pdb.gz | Bin 0 -> 73544 bytes example/8tim.pdb.gz | Bin 0 -> 83826 bytes src/commons/LocalParameters.cpp | 4 ++- src/commons/LocalParameters.h | 2 ++ src/strucclustutils/createcomplexreport.cpp | 2 +- src/strucclustutils/createcomplexreport.h | 14 ++++----- src/strucclustutils/structureconvertalis.cpp | 30 +++++++++++-------- 7 files changed, 31 insertions(+), 21 deletions(-) create mode 100644 example/1tim.pdb.gz create mode 100644 example/8tim.pdb.gz diff --git a/example/1tim.pdb.gz b/example/1tim.pdb.gz new file mode 100644 index 0000000000000000000000000000000000000000..cbc71f16c2120e850358e2fcd697c038c2e00bcd GIT binary patch literal 73544 zcma&NbyOTr^gTF(!=S-~6WlEXhakZ{xO;GSn?R7@G7u8nNpN=<+}#7g-Q5P5<@5dR zSv$Mu?0;3SZoTfFdQ*Mxtq1D$h#CITQI 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(outformatSplit[i].compare("assignid")==0){code=LocalParameters::OUTFMT_ASSIGN_ID;} +// else if (outformatSplit[i].compare("complext")==0){code=LocalParameters::OUTFMT_COMPLEX_T;} +// else if (outformatSplit[i].compare("complexu")==0){code=LocalParameters::OUTFMT_COMPLEX_U;} else { Debug(Debug::ERROR) << "Format code " << outformatSplit[i] << " does not exist."; EXIT(EXIT_FAILURE); diff --git a/src/commons/LocalParameters.h b/src/commons/LocalParameters.h index e57cc87e..ef32c560 100644 --- a/src/commons/LocalParameters.h +++ b/src/commons/LocalParameters.h @@ -63,6 +63,8 @@ class LocalParameters : public Parameters { static const int OUTFMT_Q_COMPLEX_TMSCORE = 53; static const int OUTFMT_T_COMPLEX_TMSCORE = 54; static const int OUTFMT_ASSIGN_ID = 55; +// static const int OUTFMT_COMPLEX_T = 56; +// static const int OUTFMT_COMPLEX_U = 57; static const int COORD_STORE_MODE_CA_FLOAT = 1; static const int COORD_STORE_MODE_CA_DIFF = 2; diff --git a/src/strucclustutils/createcomplexreport.cpp b/src/strucclustutils/createcomplexreport.cpp index 738867e5..630c8f64 100644 --- a/src/strucclustutils/createcomplexreport.cpp +++ b/src/strucclustutils/createcomplexreport.cpp @@ -159,7 +159,7 @@ int createcomplexreport(int argc, const char **argv, const Command &command) { if (currIdx == complexAlignmentKeys.size()) { complexAlignmentKeys.emplace_back(key); complexAlignments.emplace_back( - ComplexAlignment(queryId,targetId,retComplex.qTmScore,retComplex.tTmScore,retComplex.t,retComplex.u) + ComplexAlignment(queryId,targetId,retComplex.qTmScore,retComplex.tTmScore,retComplex.tString, retComplex.uString) ); } else { complexAlignments[currIdx].qChainVector.emplace_back(queryId); diff --git a/src/strucclustutils/createcomplexreport.h b/src/strucclustutils/createcomplexreport.h index 1a5dff50..090429a7 100644 --- a/src/strucclustutils/createcomplexreport.h +++ b/src/strucclustutils/createcomplexreport.h @@ -29,13 +29,13 @@ static bool compareComplexResult(const ComplexResult &first, const ComplexResult struct ComplexDataHandler { ComplexDataHandler(): assId(UINT_MAX), qTmScore(0.0f), tTmScore(0.0f) {} ComplexDataHandler(bool isValid): assId(UINT_MAX), qTmScore(0.0f), tTmScore(0.0f), isValid(isValid) {} - ComplexDataHandler(unsigned int assId, double qTmScore, double tTmScore, std::string t, std::string u, bool isValid) - : assId(assId), qTmScore(qTmScore), tTmScore(tTmScore), t(t), u(u), isValid(isValid) {} + ComplexDataHandler(unsigned int assId, double qTmScore, double tTmScore, std::string tString, std::string uString, bool isValid) + : assId(assId), qTmScore(qTmScore), tTmScore(tTmScore), tString(tString), uString(uString), isValid(isValid) {} unsigned int assId; double qTmScore; double tTmScore; - std::string t; - std::string u; + std::string tString; + std::string uString; bool isValid; }; @@ -99,11 +99,11 @@ static ComplexDataHandler parseScoreComplexResult(const char *data, Matcher::res size_t alnLength = Matcher::computeAlnLength(adjustQstart, qEndPos, adjustDBstart, dbEndPos); double qTmScore = std::stod(entry[11]); double tTmScore = std::stod(entry[12]); - std::string t = std::string(entry[13], entry[14] - entry[13]-1); - std::string u = std::string(entry[14], entry[15] - entry[14]-1); + std::string tString = std::string(entry[13], entry[14] - entry[13]-1); + std::string uString = std::string(entry[14], entry[15] - entry[14]-1); unsigned int assId = Util::fast_atoi(entry[15]); res = Matcher::result_t(dbKey, score, qCov, dbCov, seqId, eval, alnLength, qStartPos, qEndPos, qLen, dbStartPos, dbEndPos, dbLen, -1, -1, -1, -1, backtrace); - return ComplexDataHandler(assId, qTmScore, tTmScore, t, u, true); + return ComplexDataHandler(assId, qTmScore, tTmScore, tString, uString, true); } #endif //FOLDSEEK_CREATECOMPLEXREPORT_H diff --git a/src/strucclustutils/structureconvertalis.cpp b/src/strucclustutils/structureconvertalis.cpp index 45404db2..c4f2a68a 100644 --- a/src/strucclustutils/structureconvertalis.cpp +++ b/src/strucclustutils/structureconvertalis.cpp @@ -233,7 +233,6 @@ int structureconvertalis(int argc, const char **argv, const Command &command) { bool needTaxonomyMapping = false; bool needTMaligner = false; bool needLDDT = false; - bool isScoreComplexDB = false; std::vector outcodes = LocalParameters::getOutputFormat(format, par.outfmt, needSequenceDB, needBacktrace, needFullHeaders, needLookup, needSource, needTaxonomyMapping, needTaxonomy, needCA, needTMaligner, needLDDT); @@ -433,11 +432,8 @@ int structureconvertalis(int argc, const char **argv, const Command &command) { } Debug::Progress progress(alnDbr.getSize()); -// std::vector complexResVec; -// unsigned int prevAssId; std::vector qChains; std::vector tChains; -// std::pair complexTMScores; #pragma omp parallel num_threads(localThreads) { unsigned int thread_idx = 0; @@ -552,8 +548,7 @@ int structureconvertalis(int argc, const char **argv, const Command &command) { const char *entry[255]; Util::getWordsOfLine(data, entry, 255); ComplexDataHandler retComplex = parseScoreComplexResult(data, res); - isScoreComplexDB = retComplex.isValid; - if (isScoreComplexDB == false) { + if (!retComplex.isValid) { res = Matcher::parseAlignmentRecord(data, true); } data = Util::skipLine(data); @@ -878,29 +873,40 @@ int structureconvertalis(int argc, const char **argv, const Command &command) { result.append(SSTR(CalcProbTP::calculate(res.score))); break; case LocalParameters::OUTFMT_Q_COMPLEX_TMSCORE: - if (!isScoreComplexDB) { - // TODO + if (!retComplex.isValid) { Debug(Debug::ERROR) << "The column qcomplextmscore is only for scorecomplex result.\n"; EXIT(EXIT_FAILURE); } result.append(SSTR(retComplex.qTmScore)); break; case LocalParameters::OUTFMT_T_COMPLEX_TMSCORE: - if (!isScoreComplexDB) { - // TODO + if (!retComplex.isValid) { Debug(Debug::ERROR) << "The column tcomplextmscore is only for scorecomplex result.\n"; EXIT(EXIT_FAILURE); } result.append(SSTR(retComplex.tTmScore)); break; case LocalParameters::OUTFMT_ASSIGN_ID: - if (!isScoreComplexDB) { - // TODO + if (!retComplex.isValid) { Debug(Debug::ERROR) << "The column assignid is only for scorecomplex result.\n"; EXIT(EXIT_FAILURE); } result.append(SSTR(retComplex.assId)); break; +// case LocalParameters::OUTFMT_COMPLEX_T: +// if (!retComplex.isValid) { +// Debug(Debug::ERROR) << "The column complext is only for scorecomplex result.\n"; +// EXIT(EXIT_FAILURE); +// } +// result.append(retComplex.tString); +// break; +// case LocalParameters::OUTFMT_COMPLEX_U: +// if (!retComplex.isValid) { +// Debug(Debug::ERROR) << "The column complexu is only for scorecomplex result.\n"; +// EXIT(EXIT_FAILURE); +// } +// result.append(retComplex.uString); +// break; } if (i < outcodes.size() - 1) { result.push_back('\t');