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@da84d6
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16 years |
FrederikHeber |
Incorporation of Unit test on class Vector.
- new file …
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@ef5521
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16 years |
FrederikHeber |
BUGFIX: PointCloud implementation in molecule stopped one before last, …
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@0fc0b5
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16 years |
FrederikHeber |
Test case of filling a simulation domain with water included.
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@f4a346
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16 years |
FrederikHeber |
Merge branch 'TesselationRefactoring' into ConcaveHull
Conflicts:
…
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@0e2190
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16 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
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@dc162d
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16 years |
Saskia Metzler |
Compare and output operator for atom takes const argumen
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@eb167d
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16 years |
FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
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@4dca8e
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16 years |
FrederikHeber |
definitions for class element and verbose moved to their own header …
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@e78824
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16 years |
FrederikHeber |
class config definitions moved to their own header file.
NOTE: …
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@834ff3
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16 years |
FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
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@4e4940
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16 years |
FrederikHeber |
We are one step further in fixing the convex hull: There are two …
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@c3a303
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16 years |
FrederikHeber |
Merge branch 'master' into ConcaveHull
Conflicts:
…
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@a048fa
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16 years |
FrederikHeber |
fixed indentation from tabs to two spaces.
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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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@1b2aa1
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16 years |
FrederikHeber |
Fix indentation from tab to two spaces.
The trouble was caused at the …
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@3b470f
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16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
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@88b936
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16 years |
FrederikHeber |
new class ConfigFileBuffer and new overloaded function …
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@6fb785
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16 years |
FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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@bd86e8
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16 years |
FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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@d2639f
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16 years |
FrederikHeber |
All of Saskia Metzler's changes so far to remove bugs from Tesselation …
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@a41b50
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16 years |
FrederikHeber |
return type of MoleculeListClass::insert is now void instead of bool …
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@d618b5
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16 years |
FrederikHeber |
Lots of bugfixes, some name changes and new functions
BUGFIX:
- …
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@899029f
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16 years |
FrederikHeber |
Framework for embedding one molecule into another, now the embedding …
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@c830e8e
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16 years |
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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@451d7a
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17 years |
FrederikHeber |
Gaussian basis for MPQC input files can now be specified with -B …
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@f23d7d
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17 years |
FrederikHeber |
Basis for MPQC can now be specified via command line switch
* -B is …
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@e08f45
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17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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@848729
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17 years |
FrederikHeber |
Just a temporary commit
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@e0c5b1
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17 years |
neuen |
Multiple changes to boundary, currently not fully operational. …
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@f89a9e
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17 years |
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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@5a78f5
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17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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@b86de7
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17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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@a7b3b8
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17 years |
FrederikHeber |
Output of atom and bond to stream now is set to const bond/atom
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@556157
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17 years |
FrederikHeber |
thermostats enumerator, necessary variables included in class config, …
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@63b5c31
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17 years |
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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@909610
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17 years |
FrederikHeber |
Basic implementation of Constrained MD is done, missing testing.
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@c99adf
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17 years |
FrederikHeber |
Constrained Molecular Dynamics: two new functions …
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@4917ddd
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17 years |
FrederikHeber |
config::DoWannier implemented that is parsed from config file, default is 0
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@79cd79
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17 years |
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
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@d473c3
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17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
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@dfc1c7
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17 years |
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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@ff74f7
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17 years |
FrederikHeber |
config::SaveMPQC() included in headers and used in …
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@644ba1
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17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@67f102
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17 years |
FrederikHeber |
config::Save() and config::Load() parse MD steps into and out of …
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@8f8621
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17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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@0a08df
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17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
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@7670cab
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17 years |
FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
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@126934
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17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
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@747b10
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17 years |
FrederikHeber |
CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
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@db3ea3
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17 years |
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
JoinAnalysis_works_for_forces
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@ed5f58
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17 years |
FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
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@375dcf
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17 years |
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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@e292c10
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17 years |
FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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@2259f4
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17 years |
FrederikHeber |
VolumeOfConvexEnvelope() finished and tested with SiOH4, …
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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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@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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@725869
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17 years |
FrederikHeber |
new header file for the vector class, new operators +=,*=,*,+
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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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@169b24
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17 years |
FrederikHeber |
new functions MoleculeLeafClass::AssignKeySetsToFragment() and …
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@7b80a5
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17 years |
FrederikHeber |
new functions MoleculeLeafClass::Count() and …
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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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@115bf4
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17 years |
FrederikHeber |
ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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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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@f5306f
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17 years |
FrederikHeber |
config::Load..() now get filename instead of pointer to file, bugfix …
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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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@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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@c72cbe
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17 years |
FrederikHeber |
Load/StorePeriodentafel(): filename as parameter, if NULL default name …
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@77da65
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17 years |
FrederikHeber |
ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included
…
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@090299
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17 years |
FrederikHeber |
molecuilder reads and stored ion velocities
Class atom has new …
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@a0bcf1
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17 years |
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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