From 8a90d6b989c1b7f3d06516be98a0a6837f80a4ab Mon Sep 17 00:00:00 2001 From: Cameron Gilchrist Date: Fri, 13 Sep 2024 11:38:38 +0900 Subject: [PATCH] don't use new for pair lddtcalculator --- src/strucclustutils/msa2lddt.cpp | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/strucclustutils/msa2lddt.cpp b/src/strucclustutils/msa2lddt.cpp index 7dd012a..f07eec2 100644 --- a/src/strucclustutils/msa2lddt.cpp +++ b/src/strucclustutils/msa2lddt.cpp @@ -160,14 +160,14 @@ double calculate_lddt_pair( // full alignment length, not just aligned region // also required for averaging LDDT at end size_t alnLength = result.alnLength + result.qStartPos + result.dbStartPos + (result.qLen - result.qEndPos) + (result.dbLen - result.dbEndPos); - LDDTCalculator *lddtcalculator = new LDDTCalculator(alnLength, alnLength); + LDDTCalculator lddtcalculator(alnLength, alnLength); Coordinate16 qcoords; size_t q_id = seqDbrCA->getId(q_key); char *qcadata = seqDbrCA->getData(q_id, thread_idx); size_t qCaLength = seqDbrCA->getEntryLen(q_id); float *queryCaData = qcoords.read(qcadata, result.qLen, qCaLength); - lddtcalculator->initQuery(result.qLen, queryCaData, &queryCaData[result.qLen], &queryCaData[result.qLen * 2]); + lddtcalculator.initQuery(result.qLen, queryCaData, &queryCaData[result.qLen], &queryCaData[result.qLen * 2]); Coordinate16 tcoords; size_t t_id = seqDbrCA->getId(t_key); @@ -175,7 +175,7 @@ double calculate_lddt_pair( size_t tCaLength = seqDbrCA->getEntryLen(t_id); float *targetCaData = tcoords.read(tcadata, result.dbLen, tCaLength); - LDDTCalculator::LDDTScoreResult lddtres = lddtcalculator->computeLDDTScore( + LDDTCalculator::LDDTScoreResult lddtres = lddtcalculator.computeLDDTScore( result.dbLen, result.qStartPos, result.dbStartPos, @@ -184,7 +184,6 @@ double calculate_lddt_pair( &targetCaData[result.dbLen], &targetCaData[result.dbLen * 2] ); - delete lddtcalculator; double sum = 0.0; for (int i = 0; i < lddtres.scoreLength; i++) {