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@0ab37b
|
17 years |
FrederikHeber |
new helper BOSSMatcher compares config files against results to check …
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@74baec
|
17 years |
FrederikHeber |
fft_3d_create_plan: small BUGFIX - local_data was free'd twice and …
|
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@375dcf
|
17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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@d7b1bf
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): new option 'O' centers system at origin
…
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@329d0f
|
17 years |
FrederikHeber |
StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
|
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|
|
@7a40c8
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' …
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|
@cccac6
|
17 years |
FrederikHeber |
Merge branch 'bisect' into AdaptiveMolecuilder
|
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@73bc6b
|
17 years |
FrederikHeber |
printing 'final torus radius' on last message to be distinguishable …
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@bd3839
|
17 years |
FrederikHeber |
increase epsilons for finding integer factor a bit and added check …
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|
@e2f3fde
|
17 years |
FrederikHeber |
Finally, NanoCreator is working correctly!
Sheet has correct lengths …
|
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@1b192d
|
17 years |
FrederikHeber |
Newest tries to get NanoCreator finally working for all chiral angles. …
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@c6a100
|
17 years |
FrederikHeber |
added eclipse dotfiles and extended build dirs to git ignore file
|
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@2811b3
|
17 years |
FrederikHeber |
doxygen.m4 file was missing so far
|
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@0f44198
|
17 years |
FrederikHeber |
ReadSrcPsiDensity() and OutputSrcPsiDensity(): WarningFix - size_t was …
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@42bdb2
|
17 years |
FrederikHeber |
MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof()
Bug was …
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@b73d28
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
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@1f9f1b
|
17 years |
FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
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@0779a9
|
17 years |
FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
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@3f0c46
|
17 years |
FrederikHeber |
Final touches for Create Clusters in water
repetition in …
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|
@41c2f1
|
17 years |
FrederikHeber |
Two new shell scripts to calculate mass (with elements.db) and the …
|
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@7fcea6
|
17 years |
FrederikHeber |
Smaller fixes
CreateClustersinWater is now PrepareClustersinWater (as …
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|
|
|
@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 …
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|
|
|
@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 …
|
|
|
|
@a1c448
|
17 years |
FrederikHeber |
removed some old EXTRA_DIST remnants which actually belonged to util …
|
|
|
|
@1f4209
|
17 years |
FrederikHeber |
util now has a src dir too which was necessary due to Makefile.am problems
|
|
|
|
@02bc3c
|
17 years |
FrederikHeber |
new aclocal macro with controles all the …
|
|
|
|
@79290f
|
17 years |
FrederikHeber |
config.h is included in each and every file. After trying to compile …
|
|
|
|
@a97897
|
17 years |
FrederikHeber |
new macro to set warning, debugging and optimization flags
|
|
|
|
@0cc323
|
17 years |
FrederikHeber |
<string.h> needed for strncat and companions for gcc-4.3.0
|
|
|
|
@5a0f8e
|
17 years |
FrederikHeber |
LIBS instead of MPILIBS is the place where something like "-lmpich" …
|
|
|
|
@9842d8
|
17 years |
FrederikHeber |
AC_SEARCH_LIBS is used to find the right blas in the following order: …
|
|
|
|
@807e8a
|
17 years |
FrederikHeber |
libblas needed for libgsl is now found via AC_SEARCH_LIB and list blas …
|
|
|
|
@0fe2ca
|
17 years |
FrederikHeber |
atoi() and atof() were replaced by stringstream construct (g++-4.3.0 …
|
|
|
|
@f7d12e
|
17 years |
FrederikHeber |
some more on the helpfulness of command line variables such as CC or …
|
|
|
|
@724819
|
17 years |
FrederikHeber |
incount in MPI_Pack_size() is not unsigned int as stated in the …
|
|
|
|
@eefb8e
|
17 years |
FrederikHeber |
OutputConfigForListOfFragments(): return of …
|
|
|
|
@bdba3c
|
17 years |
FrederikHeber |
AM_CFLAGS thrown out as warnings are added to CFLAGS in …
|
|
|
|
@ae0078
|
17 years |
FrederikHeber |
CalculateMD(): extra CalculateForce() only done in DoPerturbation case
|
|
|
|
@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, …
|
|
|
|
@6df7db
|
17 years |
FrederikHeber |
StructOpts and Perturbation can now be combined, parsed src densities …
|
|
|
|
@08e223
|
17 years |
FrederikHeber |
ChangeWannierCentres can now be called from outside ComputeMLWF()
…
|
|
|
|
@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
|
|
|
|
@23c207
|
17 years |
FrederikHeber |
fragmentation no more has various methods (dropped ... A)
|
|
|
|
@94b458
|
17 years |
FrederikHeber |
BUGFIX: line.erase() threw exception with illegal line end
Found by …
|
|
|
|
@71dc4e
|
17 years |
FrederikHeber |
new tiny program diagonalize prints eigenvalues&-vectors of 3x3 matrix …
|
|
|
|
@5eb05a
|
17 years |
FrederikHeber |
molecule::CreateAdjacencyList() now needs IsAngstroem as parameter
…
|
|
|
|
@ccd028
|
17 years |
FrederikHeber |
if no options are given, prints usage() and exit
|
|
|
|
@d6f7f3
|
17 years |
FrederikHeber |
CallOptions#ReadSrcFile is now enumerated ParseSrcDensities
This is …
|
|
|
|
@cd028d
|
17 years |
FrederikHeber |
There wer two tpow declarations, this one removed.
|
|
|
|
@35051f
|
17 years |
FrederikHeber |
corrected re-orthogonalization.
Re-Ortho would never stop, as the …
|
|
|
|
@2f6525
|
17 years |
FrederikHeber |
new MPI autoconf macro installed and changed lines in configure.ac
…
|
|
|
|
@44fa6a
|
17 years |
FrederikHeber |
removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable …
|
|
|
|
@6145aa7
|
17 years |
FrederikHeber |
removed CFLAGS as they were heavily architecture dependent and should …
|
|
|
|
@f75030
|
17 years |
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
|
|
|
@6c96f4
|
17 years |
FrederikHeber |
lots of small changes
-1 as either freq_start or freq_step lets …
|
|
|
|
@a6e314
|
17 years |
FrederikHeber |
ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
|
|
|
|
@3ce105
|
17 years |
FrederikHeber |
command line parsing outsourced to ParseCommandLineOptions(), cases in …
|
|
|
|
@927aba
|
17 years |
FrederikHeber |
new function CenterInBox, some char* converted to string
CenterInBox …
|
|
|
|
@06feff
|
17 years |
FrederikHeber |
new vector header added to molecuilder_SOURCES
|
|
|
|
@33c05d
|
17 years |
FrederikHeber |
one lousy space added
|
|
|
|
@725869
|
17 years |
FrederikHeber |
new header file for the vector class, new operators +=,*=,*,+
|
|
|
|
@e9c14d
|
17 years |
FrederikHeber |
PERL was missing in programs, needed for some scripts
|
|
|
|
@0e348e
|
17 years |
FrederikHeber |
main(): typo in Usage message, BUGFIX - command line arguments did not …
|
|
|
|
@cc6dfb
|
17 years |
FrederikHeber |
CyclicStructureAnalysis(): forget to check whether we actually have …
|
|
|
|
@0716ff4
|
17 years |
FrederikHeber |
MinimumRingSize is now an array over all atoms
Each entry in …
|
|
|
|
@2700f5e
|
17 years |
FrederikHeber |
TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
|
|
|
|
@59ddad
|
17 years |
FrederikHeber |
joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
|
|
|
|
@0421a3
|
17 years |
FrederikHeber |
CreateDataFragment(): endline after datum in header
|
|
|
|
@c84895
|
17 years |
FrederikHeber |
ENERGYPERFRAGMENT without ".dat"
|
|
|
|
@310b25
|
17 years |
FrederikHeber |
some comments for where "F" and where "E" terms are created
|
|
|
|
@a3ff7b2
|
17 years |
FrederikHeber |
molecule::CheckOrderAtSite() now interprets negative Orders as …
|
|
|
|
@461e93
|
17 years |
FrederikHeber |
molecule::CheckOrderAtSite() returns bool and used as threshold …
|
|
|
|
@d88597
|
17 years |
FrederikHeber |
new function molecule::CreateMappingLabelsToConfigSequence() creates …
|
|
|
|
@2b79c3
|
17 years |
FrederikHeber |
new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in …
|
|
|
|
@169b24
|
17 years |
FrederikHeber |
new functions MoleculeLeafClass::AssignKeySetsToFragment() and …
|
|
|
|
@ea84ed
|
17 years |
FrederikHeber |
FragmentMolecule(): abstractized AssignKeySetsToFragments() and …
|
|
|
|
@84e88a
|
17 years |
FrederikHeber |
new function FillListOfLocalAtoms() checks whether List needs filling …
|
|
|
|
@08fd83
|
17 years |
FrederikHeber |
MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling of …
|
|
|
|
@7b80a5
|
17 years |
FrederikHeber |
new functions MoleculeLeafClass::Count() and …
|
|
|
|
@255d13
|
17 years |
FrederikHeber |
FillBondStructureFromReference: previous == NULL was bad idea, new …
|
|
|
|
@9c3496
|
17 years |
FrederikHeber |
new function molecule::CheckOrderAtSite and …
|
|
|
|
