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@6ce722
|
17 years |
FrederikHeber |
Analyzer now produces data file with Frobenius norm of hessian matrix.
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@ab64f4
|
17 years |
FrederikHeber |
Added some commentary to HessianMatrix::SumSubHessians to ease debugging
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@95628a
|
17 years |
FrederikHeber |
Implemented Frobenius norm calculation for class HessianMatrix
…
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@f98e5a
|
17 years |
FrederikHeber |
HessianMatrix implemented fully, but not yet working, probably due to …
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@b4c71a
|
17 years |
FrederikHeber |
ColumnCounter -> *ColumnCounter
columns of the MatrixContainer class …
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@d87482
|
17 years |
FrederikHeber |
Introduced new class HessianMatrix derived from MatrixContainer, which …
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@59f86c
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
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@f5d7e1
|
17 years |
FrederikHeber |
molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
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@fa2d7d
|
17 years |
FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
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@f89a9e
|
17 years |
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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@136e89
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): All cases now make thorough checks …
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@88e31c
|
17 years |
FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
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@45105b
|
17 years |
FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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@93d0ee
|
17 years |
FrederikHeber |
Analyzer now prints usable ShieldingsPAS data and plot files (so that …
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@b248ca
|
17 years |
FrederikHeber |
new function AppendOutputFile() for appending to output files whereas …
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@a7e452
|
17 years |
FrederikHeber |
molecule::VerletForceIntegration() different code, same algorithm …
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@7a3724
|
17 years |
FrederikHeber |
new version of Tesselation::GuessStartingTriangle() seems to fix …
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@51d33c
|
17 years |
FrederikHeber |
BUGFIX: Tesselation::AddPoint() always increased …
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@45d5cc
|
17 years |
FrederikHeber |
changed basis set for mpqc from STO-3G to 3-21G (more stable with …
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@139f8c
|
17 years |
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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@1e5e16
|
17 years |
FrederikHeber |
molecule::AddHydrogenReplacementAtom() returns false on missing …
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@372c4cd
|
17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
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@31ed7d
|
17 years |
FrederikHeber |
BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
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@5a78f5
|
17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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@4917ddd
|
17 years |
FrederikHeber |
config::DoWannier implemented that is parsed from config file, default is 0
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@55ebd0
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): Command line option "-E" for changing an …
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@8e52aa
|
17 years |
FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
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@79cd79
|
17 years |
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
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@b21e1f
|
17 years |
FrederikHeber |
BUGFIX: molecule::...Scale(),Translate(),Mirror() and Align() did only …
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@d473c3
|
17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
|
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@f9cd68
|
17 years |
FrederikHeber |
BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
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|
@5887ed
|
17 years |
FrederikHeber |
SaveConfig() now also stores an MPQC input file.
…
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@dfc1c7
|
17 years |
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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@0f508c
|
17 years |
FrederikHeber |
BUGFIX: config::load() parses endlessly if there are no atoms in the …
|
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|
@55e916
|
17 years |
FrederikHeber |
FIX: ExitFlag not defaults to 0, and set specifically to 1 in the …
|
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@181f9e
|
17 years |
FrederikHeber |
fix: in config::edit() the loop asking for cell values had the wrong …
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@830971
|
17 years |
FrederikHeber |
molecule::ScanForPeriodicCorrection() two printfs were commented out
|
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@ff74f7
|
17 years |
FrederikHeber |
config::SaveMPQC() included in headers and used in …
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@2c536c
|
17 years |
FrederikHeber |
new function SaveMPQC(), bugfixes in ParseForParameter()
…
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@04c868
|
17 years |
FrederikHeber |
tiny comments and docu update for FragmentMolecule()
MDTrajectoriesAndVerlet
|
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@644ba1
|
17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@e6971b
|
17 years |
FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
|
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|
@7b67a3
|
17 years |
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
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@d24e8f0
|
17 years |
FrederikHeber |
Time analysis is back in
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@3d4088
|
17 years |
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
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|
@67f102
|
17 years |
FrederikHeber |
config::Save() and config::Load() parse MD steps into and out of …
|
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@8f8621
|
17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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|
@0a08df
|
17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
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|
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|
@e8dd4d
|
17 years |
FrederikHeber |
pcp.speed is parsed and analyzed again (Time matrices).
This was …
|
|
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|
@e6372f
|
17 years |
FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
|
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|
@7670cab
|
17 years |
FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
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|
@ec947b
|
17 years |
FrederikHeber |
CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't …
|
|
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|
@d49416
|
17 years |
FrederikHeber |
2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis()
…
|
|
|
|
@126934
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
|
|
|
|
@3f805d
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set …
|
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|
|
@39651f
|
17 years |
FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
|
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|
|
@747b10
|
17 years |
FrederikHeber |
CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
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|
|
|
@db3ea3
|
17 years |
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
JoinAnalysis_works_for_forces
|
|
|
|
@b3eb8e
|
17 years |
FrederikHeber |
adding atom: element is now first, not last parameter and output …
|
|
|
|
@0f7a85
|
17 years |
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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|
|
|
@ed5f58
|
17 years |
FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
|
|
|
|
@23b4aa
|
17 years |
FrederikHeber |
StoreKeySetFile(): removed unncessary iterator "ende" storing
|
|
|
|
@6beb99
|
17 years |
FrederikHeber |
changed verbosity a bit
|
|
|
|
@375dcf
|
17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
|
|
|
|
@d7b1bf
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): new option 'O' centers system at origin
…
|
|
|
|
@329d0f
|
17 years |
FrederikHeber |
StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
|
|
|
|
@7a40c8
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' …
|
|
|
|
@cccac6
|
17 years |
FrederikHeber |
Merge branch 'bisect' into AdaptiveMolecuilder
|
|
|
|
@42bdb2
|
17 years |
FrederikHeber |
MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof()
Bug was …
|
|
|
|
@b73d28
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
|
|
|
|
@1f9f1b
|
17 years |
FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
|
|
|
|
@0779a9
|
17 years |
FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
|
|
|
|
@3f0c46
|
17 years |
FrederikHeber |
Final touches for Create Clusters in water
repetition in …
|
|
|
|
@7fcea6
|
17 years |
FrederikHeber |
Smaller fixes
CreateClustersinWater is now PrepareClustersinWater (as …
|
|
|
|
@e292c10
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
|
|
|
|
@9185c8
|
17 years |
FrederikHeber |
cosmetics
|
|
|
|
@dcf51d
|
17 years |
FrederikHeber |
StorePeriodentafel(): BUGFIX - there still was elements.db instead of …
|
|
|
|
@364fc0
|
17 years |
FrederikHeber |
fastparse was not yet working for more than one ion type
moved …
|
|
|
|
@2259f4
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope() finished and tested with SiOH4, …
|
|
|
|
@ffcf49
|
17 years |
FrederikHeber |
fastparse enabled by "-n"
|
|
|
|
@b9a995
|
17 years |
FrederikHeber |
some new functions: vector::vector(), vector::ProjectOntoPlane(), …
|
|
|
|
@68fbb5
|
17 years |
FrederikHeber |
Revert "some new functions: vector::vector(), …
|
|
|
|
@c4a0a2
|
17 years |
FrederikHeber |
enabled fast parsing (-n)
config::Load(): the repetition and thereby …
|
|
|
|
@d11f22
|
17 years |
FrederikHeber |
some new functions: vector::vector(), vector::ProjectOntoPlane(), …
|
|
|
|
@32b6dc
|
17 years |
FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
|
|
|
|
@a89a22
|
17 years |
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
|
|
@75793b2
|
17 years |
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
|
|
@0cc323
|
17 years |
FrederikHeber |
<string.h> needed for strncat and companions for gcc-4.3.0
|
|
|
|
@eefb8e
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): return of …
|
|
|
|
@bdba3c
|
17 years |
FrederikHeber |
AM_CFLAGS thrown out as warnings are added to CFLAGS in …
|
|
|
|
@328544
|
17 years |
FrederikHeber |
LoadPeriodentafel() mixup of cat and cpy orders prevented loading of …
|
|
|
|
@9e831e
|
17 years |
FrederikHeber |
main(): periode is not printed anymore after parsing cmd options, …
|
|
|
|
@9bfb34
|
17 years |
FrederikHeber |
for bigger molecules listing of found keywords slows things done (yet, …
|
|
|
|
@cfaf42
|
17 years |
FrederikHeber |
renamed ElementsFileName to PathToDatabases, -e now gives path to …
|
|
|
|
@8b486e
|
17 years |
FrederikHeber |
renamed ElementsFileName to PathToDatabases, -e now gives path to …
|
|
|
|
@8dc9b3
|
17 years |
FrederikHeber |
BUGFIX: config files' path in the current working directory would not …
|
|
|
|
@3b1427
|
17 years |
FrederikHeber |
BUGFIX: single letter FragmentNumbers gave "\n" as return string.
…
|
|
|
|
@51483b
|
17 years |
FrederikHeber |
Some sensible starting values for element class construct
|
|
|
|
@38c017
|
17 years |
FrederikHeber |
new define LocalPath being the local path for pointers to set to (like …
|
|
|
|
@5063f1
|
17 years |
FrederikHeber |
bit more verbosity on the FragmentNumber
|
|
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|
