Changeset ff9879 for molecuilder/src/builder.cpp

Timestamp:

Oct 12, 2009, 12:10:43 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

cf4b78

Parents:

7c2f6b

git-author:

Frederik Heber <heber@…> (10/12/09 12:04:44)

git-committer:

Frederik Heber <heber@…> (10/12/09 12:10:43)

Message:

First half of molecule_fragmentation.cpp refactoring.

• new template helper function: IncrementalAbsoluteValue() which also increments itself (fixed by one)
• new template molecule function: SetAtomValueToIndexedArray() which sets an attribute of atom class according to some array
• Store/ParseKeySetFile() removed from class molecule, as there was no need
• molecule::StoreFragmentFromKeySet() split up into: StoreFragmentFromKeySet_Init() and CreateInducedSubgraphOfFragment()
• molecule::CreateMappingLabelsToConfigSequence() uses SetIndexedArrayForEachAtomTo() with new IncrementalAbsoluteValue()
• molecule::ParseOrderAtSiteFromFile() uses SetAtomValueToIndexedArray() on MaxOrder and Adaptive Order
• atom has new member function: OutputOrder()
• molecule::StoreOrderAtSiteFile() uses ActOnAllAtoms with above
• molecule::CheckOrderAtSite() rewritten, new helper functions are: GraphToIndexedKeySet(), ScanAdaptiveFileIntoMap() (therein InsertIntoAdaptiveCriteriaList()), ReMapAdaptiveCriteriaListToValue(), MarkUpdateCandidates(), PrintAtomMask()
• StoreKeySetFile split up, TEFactors are now stored in StoreTEFactorsFile, same goes with Parse...()

(No files)