source: molecuilder/src/moleculelist.cpp

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Diff Rev Age Author Log Message
(edit) @eefb8e   17 years FrederikHeber OutputConfigForListOfFragments(): return of …
(edit) @5063f1   17 years FrederikHeber bit more verbosity on the FragmentNumber
(edit) @f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
(edit) @2700f5e   17 years FrederikHeber TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
(edit) @a3ff7b2   17 years FrederikHeber molecule::CheckOrderAtSite() now interprets negative Orders as …
(edit) @d88597   17 years FrederikHeber new function molecule::CreateMappingLabelsToConfigSequence() creates …
(edit) @2b79c3   17 years FrederikHeber new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
(edit) @84e88a   17 years FrederikHeber new function FillListOfLocalAtoms() checks whether List needs filling …
(edit) @255d13   17 years FrederikHeber FillBondStructureFromReference: previous == NULL was bad idea, new …
(edit) @b8eb3a   17 years FrederikHeber new function MoleculeLeafClass::FillBondStructureFromReference that …
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @7b1cea   17 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @e565a8   17 years FrederikHeber removed some output lines (commented-out) mostly in …
(edit) @d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @23409a   17 years FrederikHeber OutputConfigForListOfFragments(): various ofstream gathered into a …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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