source: molecuilder/src

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Diff Rev Age Author Log Message
(edit) @255d13   17 years FrederikHeber FillBondStructureFromReference: previous == NULL was bad idea, new …
(edit) @9c3496   17 years FrederikHeber new function molecule::CheckOrderAtSite and …
(edit) @b8eb3a   17 years FrederikHeber new function MoleculeLeafClass::FillBondStructureFromReference that …
(edit) @c901e3   17 years FrederikHeber new function CreateFatherLookupTable Creates a lookup table for true …
(edit) @7afa7e   17 years FrederikHeber Matrix::ParseMatrix()L: comment makes it clearer at what fragment with …
(edit) @a01955   17 years FrederikHeber rewritten CyclicStructureAnalysis(): uses DFS spanning tree and …
(edit) @d50d2a   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
(edit) @417bb5   17 years FrederikHeber changed comments a bit
(edit) @48efc3   17 years FrederikHeber MatrixContainer::MatrixContainer() debug message fixes only, …
(edit) @0e8321   17 years FrederikHeber KeySetFile is stored without an additional last tab on each line
(edit) @8449ed   17 years FrederikHeber joiner crashed due to incorrect destructing of MatrixContainer, …
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @38fc0d   18 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
(edit) @cffff8   18 years FrederikHeber ~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also …
(edit) @30fda2   18 years FrederikHeber commenting in header changed for the four main functions that …
(edit) @c75363   18 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(edit) @e936b3   18 years FrederikHeber Velocities were not correctly handled, also not in fragments First … non_adaptive_molecuilder
(edit) @c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @307fd1   18 years FrederikHeber Store/CheckAdj...() now also incorporate bond order to check against.
(edit) @9bd230   18 years FrederikHeber changed config file to first argument again and standard config name …
(edit) @7e2c5c   18 years FrederikHeber bugfix: configpath and -name are not set to empty string.
(edit) @584691   18 years FrederikHeber bugfix in main: without arguments, code would crash due to access of …
(edit) @7b1cea   18 years FrederikHeber configname is also stored in config structure, GetDefaultPath by …
(edit) @36b128   18 years FrederikHeber Comply with test again: help and version command options exit at once …
(edit) @f5306f   18 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
(edit) @661288   18 years FrederikHeber Atoms in the fragments in the configs are again ordered as first …
(edit) @e565a8   18 years FrederikHeber removed some output lines (commented-out) mostly in …
(edit) @8efbfc   18 years FrederikHeber FragmentMolecule(): status variable used when checking adjacency file …
(edit) @d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
(edit) @34d37c   18 years FrederikHeber storing and comparing Adjacency outsourced into two new functions. …
(edit) @2614f83   18 years FrederikHeber FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
(edit) @bd8439   18 years FrederikHeber main(): thrown out unused stringstreams prefix and line
(edit) @23409a   18 years FrederikHeber OutputConfigForListOfFragments(): various ofstream gathered into a …
(edit) @16cd31   18 years FrederikHeber AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
(edit) @c72cbe   18 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @a829d1   18 years FrederikHeber new elementsdb-switch and command line options parsing parts moved …
(edit) @b021e4   18 years FrederikHeber Load/StorePeriodentafel(): filename as parameter, if NULL default name …
(edit) @8129de   18 years FrederikHeber Huge rewrite of initial command line parsing config file argument is …
(edit) @370060   18 years FrederikHeber added VERSIONSTRING
(edit) @941b66   18 years FrederikHeber LoadPeriodentafel(): no more outputs of parsed elements
(edit) @77da65   18 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
(edit) @e58fcb7   18 years FrederikHeber FragmentMolecule(): debug messages removed for ADDHYDROGEN
(edit) @da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
(edit) @090299   18 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
(add) @a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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