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@32b6dc
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17 years |
FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
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@94b458
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17 years |
FrederikHeber |
BUGFIX: line.erase() threw exception with illegal line end
Found by …
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@5eb05a
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17 years |
FrederikHeber |
molecule::CreateAdjacencyList() now needs IsAngstroem as parameter
…
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@f75030
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17 years |
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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@927aba
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17 years |
FrederikHeber |
new function CenterInBox, some char* converted to string
CenterInBox …
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@cc6dfb
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17 years |
FrederikHeber |
CyclicStructureAnalysis(): forget to check whether we actually have …
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@0716ff4
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17 years |
FrederikHeber |
MinimumRingSize is now an array over all atoms
Each entry in …
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@a3ff7b2
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17 years |
FrederikHeber |
molecule::CheckOrderAtSite() now interprets negative Orders as …
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@461e93
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17 years |
FrederikHeber |
molecule::CheckOrderAtSite() returns bool and used as threshold …
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@d88597
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17 years |
FrederikHeber |
new function molecule::CreateMappingLabelsToConfigSequence() creates …
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@2b79c3
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17 years |
FrederikHeber |
new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
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@ea84ed
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17 years |
FrederikHeber |
FragmentMolecule(): abstractized AssignKeySetsToFragments() and …
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@08fd83
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17 years |
FrederikHeber |
MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling of …
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@9c3496
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17 years |
FrederikHeber |
new function molecule::CheckOrderAtSite and …
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@a01955
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17 years |
FrederikHeber |
rewritten CyclicStructureAnalysis(): uses DFS spanning tree and …
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@d50d2a
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17 years |
FrederikHeber |
AtomStackClass -> template <typename T> StackClass<T> change in new …
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@0e8321
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17 years |
FrederikHeber |
KeySetFile is stored without an additional last tab on each line
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@115bf4
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17 years |
FrederikHeber |
ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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@30fda2
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17 years |
FrederikHeber |
commenting in header changed for the four main functions that …
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@c75363
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17 years |
FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
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@c510a7
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17 years |
FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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@307fd1
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17 years |
FrederikHeber |
Store/CheckAdj...() now also incorporate bond order to check against.
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@7b1cea
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17 years |
FrederikHeber |
configname is also stored in config structure, GetDefaultPath by …
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@661288
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17 years |
FrederikHeber |
Atoms in the fragments in the configs are again ordered as first …
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@e565a8
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17 years |
FrederikHeber |
removed some output lines (commented-out) mostly in …
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@8efbfc
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17 years |
FrederikHeber |
FragmentMolecule(): status variable used when checking adjacency file …
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@d982bb
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17 years |
FrederikHeber |
All filenames (const char *) have been transferred to defs.hpp
…
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@34d37c
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17 years |
FrederikHeber |
storing and comparing Adjacency outsourced into two new functions.
…
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@2614f83
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17 years |
FrederikHeber |
FragmentMolecule(): Adjacency store/check and parsing of KeySetFile …
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@16cd31
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17 years |
FrederikHeber |
AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements …
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@e58fcb7
|
17 years |
FrederikHeber |
FragmentMolecule(): debug messages removed for ADDHYDROGEN
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@da83f8
|
17 years |
FrederikHeber |
added --enable-optimization, thrown -g -O specifics out of …
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@090299
|
17 years |
FrederikHeber |
molecuilder reads and stored ion velocities
Class atom has new …
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@a0bcf1
|
17 years |
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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