diff --git a/src/MolSetup.cpp b/src/MolSetup.cpp index 433115b80..42500b755 100644 --- a/src/MolSetup.cpp +++ b/src/MolSetup.cpp @@ -359,7 +359,7 @@ int createMapAndModifyPDBAtomDataStructure( const BondAdjacencyList & bondAdjLis /* Found molecules with the same size, now evaluate for atom equality */ } else { /* Iterate through all the size consistent map entries */ - for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); + for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); sizeConsistentEntries != sizeIt->second.cend(); sizeConsistentEntries++){ /* Iterate atom by atom of a given size consistent map entries with the candidate molecule*/ typedef std::vector::const_iterator atomIterator; @@ -426,7 +426,7 @@ int createMapAndModifyPDBAtomDataStructure( const BondAdjacencyList & bondAdjLis SizeMap::iterator sizeIt = sizeMap.find(it->size()); /* New Size */ if (sizeIt == sizeMap.end()) { - sizeMap[it->size()] = std::vector{fragName}; + sizeMap[it->size()] = std::vector{fragName}; } else { sizeMap[it->size()].push_back(fragName); } @@ -459,7 +459,7 @@ int createMapAndModifyPDBAtomDataStructure( const BondAdjacencyList & bondAdjLis /* Found molecules with the same size, now evaluate for atom equality */ } else { /* Iterate through all the size consistent map entries */ - for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); + for (std::vector::const_iterator sizeConsistentEntries = sizeIt->second.cbegin(); sizeConsistentEntries != sizeIt->second.cend(); sizeConsistentEntries++){ /* Iterate atom by atom of a given size consistent map entries with the candidate molecule*/ typedef std::vector::const_iterator atomIterator; @@ -544,7 +544,7 @@ int createMapAndModifyPDBAtomDataStructure( const BondAdjacencyList & bondAdjLis MolSetup::copyBondInfoIntoMapEntry(bondAdjList, kindMap, fragName); resKindIndex++; if (newSize){ - sizeMap[it->size()] = std::vector{fragName}; + sizeMap[it->size()] = std::vector{fragName}; } else { sizeMap[it->size()].push_back(fragName); } @@ -555,7 +555,7 @@ int createMapAndModifyPDBAtomDataStructure( const BondAdjacencyList & bondAdjLis pdbAtoms.lastResKindIndex = resKindIndex; } -typedef std::map MolMap; +typedef std::map MolMap; void MolSetup::copyBondInfoIntoMapEntry(const BondAdjacencyList & bondAdjList, mol_setup::MolMap & kindMap, std::string fragName){ unsigned int molBegin = kindMap[fragName].firstAtomID - 1; diff --git a/src/MolSetup.h b/src/MolSetup.h index f689a23f1..364f228ab 100644 --- a/src/MolSetup.h +++ b/src/MolSetup.h @@ -125,7 +125,7 @@ std::vector BondsAll(const MolKind& molKind); //first element (string) is name of molecule type typedef std::map MolMap; -typedef std::map > SizeMap; +typedef std::map > SizeMap; //! Reads one or more PSF files into kindMap /*!