Changeset 2614f83 for molecuilder/src/analyzer.cpp

Timestamp:

Apr 28, 2008, 9:22:38 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

34d37c

Parents:

bd8439

Message:

FragmentMolecule(): Adjacency store/check and parsing of KeySetFile incorporated

• StoreFragmentFromKey_S_et() renamed
• StoreFragmentFromKeySet() now does not get whole config structure as parameter but only needed IsAngstroem value
• two new functions: ScanBufferIntoKeySet() - scans a text line of numbers into a KeySet deque ParseKeySetFile() - parses a file of the above lines, fills each into a KeySet and spills out fragment molecules by calling StoreFragmentFromKeySet()
• FragmentMolecule(): Adjacency file written, read and checked if it matches the just created bond structure. If so, then we don't fragment again but parse the KeySetFile and reconstruct fragments thereby.

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