diff --git a/src/commons/LocalParameters.cpp b/src/commons/LocalParameters.cpp index 81c43350..5ee43166 100644 --- a/src/commons/LocalParameters.cpp +++ b/src/commons/LocalParameters.cpp @@ -286,6 +286,24 @@ LocalParameters::LocalParameters() : convert2pdb.push_back(&PARAM_THREADS); convert2pdb.push_back(&PARAM_V); + // set masking + maskMode = 0; + maskNrepeats = 10; + maskProb = 0.999995; + maskLowerCaseMode = 1; + + // createdb + maskBfactorThreshold = 0; + chainNameMode = 0; + writeMapping = 0; + coordStoreMode = COORD_STORE_MODE_CA_DIFF; + inputFormat = 0; // auto detect + fileInclude = ".*"; + fileExclude = "^$"; + prostt5SplitLength = 1024; + prostt5Model = ""; + + // search parameter alignmentType = ALIGNMENT_TYPE_3DI_AA; tmScoreThr = 0.0; tmScoreThrMode = TMSCORE_THRESHOLD_MODE_ALIGNMENT; @@ -293,29 +311,21 @@ LocalParameters::LocalParameters() : lddtThr = 0.0; evalThr = 10; sortByStructureBits = 1; + clusterSearch = 0; minDiagScoreThr = 30; - maskBfactorThreshold = 0; - chainNameMode = 0; minAssignedChainsThreshold = 0.0; monomerIncludeMode = 0; - writeMapping = 0; tmAlignFast = 1; exactTMscore = 0; gapOpen = 10; gapExtend = 1; nsample = 5000; - maskLowerCaseMode = 1; - coordStoreMode = COORD_STORE_MODE_CA_DIFF; - clusterSearch = 0; - inputFormat = 0; // auto detect - fileInclude = ".*"; - fileExclude = "^$"; dbSuffixList = "_h,_ss,_ca"; indexExclude = 0; - multimerReportMode = 1; + + // multimer eValueThrExpandMultimer = 10000.0; - prostt5SplitLength = 1024; - prostt5Model = ""; + multimerReportMode = 1; dbExtractionMode = DB_EXTRACT_MODE_CHAIN; distanceThreshold = 8.0; filtMultimerTmThr = 0.0; diff --git a/src/workflow/EasyStructureSearch.cpp b/src/workflow/EasyStructureSearch.cpp index ac1ed10a..faeb4abd 100644 --- a/src/workflow/EasyStructureSearch.cpp +++ b/src/workflow/EasyStructureSearch.cpp @@ -12,24 +12,15 @@ void setEasyStructureSearchDefaults(Parameters *p) { // TODO: 7-mer sensitivity is not optimized yet p->kmerSize = 6; - p->maskMode = 0; - p->maskProb = 0.99995; p->sensitivity = 9.5; p->maxResListLen = 1000; - p->gapOpen = 10; - p->gapExtend = 1; p->alignmentMode = Parameters::ALIGNMENT_MODE_SCORE_COV_SEQID; p->removeTmpFiles = true; p->reportMode = 2; } void setEasyStructureSearchMustPassAlong(Parameters *p) { p->PARAM_K.wasSet = true; - p->PARAM_MASK_RESIDUES.wasSet = true; - p->PARAM_MASK_PROBABILTY.wasSet = true; - p->PARAM_NO_COMP_BIAS_CORR.wasSet = true; p->PARAM_S.wasSet = true; - p->PARAM_GAP_OPEN.wasSet = true; - p->PARAM_GAP_EXTEND.wasSet = true; p->PARAM_ALIGNMENT_MODE.wasSet = true; p->PARAM_REMOVE_TMP_FILES.wasSet = true; } diff --git a/src/workflow/StructureCluster.cpp b/src/workflow/StructureCluster.cpp index 34fa5468..0d6a43e4 100644 --- a/src/workflow/StructureCluster.cpp +++ b/src/workflow/StructureCluster.cpp @@ -16,10 +16,7 @@ void setStructureClusterWorkflowDefaults(LocalParameters *p) { p->maxResListLen = 1000; p->kmersPerSequence = 300; p->alignmentMode = Parameters::ALIGNMENT_MODE_SCORE_COV_SEQID; - p->maskMode = 0; p->compBiasCorrection = 0; - p->gapOpen = 10; - p->gapExtend = 1; } //TODO this makes no sense for structures diff --git a/src/workflow/StructureIndex.cpp b/src/workflow/StructureIndex.cpp index 0eb75271..eb281280 100644 --- a/src/workflow/StructureIndex.cpp +++ b/src/workflow/StructureIndex.cpp @@ -35,7 +35,7 @@ int structureindex(int argc, const char **argv, const Command& command) { par.parseParameters(argc, argv, command, true, 0, 0); setStructureSearchMustPassAlong(&par); - + par.PARAM_MASK_RESIDUES.wasSet = true; std::string tmpDir = par.db2; std::string hash = SSTR(par.hashParameter(command.databases, par.filenames, par.createindex)); if (par.reuseLatest) { diff --git a/src/workflow/StructureRbh.cpp b/src/workflow/StructureRbh.cpp index ef2c0da6..a3ce2dbc 100644 --- a/src/workflow/StructureRbh.cpp +++ b/src/workflow/StructureRbh.cpp @@ -11,10 +11,7 @@ namespace structureRbh{ void setStructureRbhDefaults(LocalParameters *p) { - p->maskMode = 0; - p->compBiasCorrection = 0; p->sortByStructureBits = 0; - p->maskProb = 0.99995; p->sensitivity = 9.5; p->maxResListLen = 1000; p->gapOpen = 10; diff --git a/src/workflow/StructureSearch.cpp b/src/workflow/StructureSearch.cpp index 48de24f5..e5e63d54 100644 --- a/src/workflow/StructureSearch.cpp +++ b/src/workflow/StructureSearch.cpp @@ -11,27 +11,16 @@ void setStructureSearchWorkflowDefaults(LocalParameters *p) { p->kmerSize = 0; - p->maskMode = 0; - p->maskNrepeats = 10; - p->maskProb = 0.999995; p->sensitivity = 9.5; p->maxResListLen = 1000; - p->gapOpen = 10; - p->gapExtend = 1; p->alignmentMode = Parameters::ALIGNMENT_MODE_SCORE_COV_SEQID; p->removeTmpFiles = true; - } void setStructureSearchMustPassAlong(LocalParameters *p) { p->PARAM_K.wasSet = true; - p->PARAM_MASK_RESIDUES.wasSet = true; - p->PARAM_MASK_PROBABILTY.wasSet = true; - p->PARAM_MASK_N_REPEAT.wasSet = true; - p->PARAM_NO_COMP_BIAS_CORR.wasSet = true; p->PARAM_S.wasSet = true; - p->PARAM_GAP_OPEN.wasSet = true; - p->PARAM_GAP_EXTEND.wasSet = true; + p->PARAM_MAX_SEQS.wasSet = true; p->PARAM_ALIGNMENT_MODE.wasSet = true; p->PARAM_REMOVE_TMP_FILES.wasSet = true; }