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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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@a41b50
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16 years |
FrederikHeber |
return type of MoleculeListClass::insert is now void instead of bool …
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@8b05c6
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16 years |
FrederikHeber |
MoleculeListClass::Enumerate() lists center and size of molecule, fix …
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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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@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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@f89a9e
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17 years |
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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@372c4cd
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17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
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@14178b
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17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
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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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@63b5c31
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17 years |
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
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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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@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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@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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@b73d28
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17 years |
FrederikHeber |
OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
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@1f9f1b
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17 years |
FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
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@eefb8e
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17 years |
FrederikHeber |
OutputConfigForListOfFragments(): return of …
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@5063f1
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17 years |
FrederikHeber |
bit more verbosity on the FragmentNumber
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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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@2700f5e
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17 years |
FrederikHeber |
TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
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@a3ff7b2
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17 years |
FrederikHeber |
molecule::CheckOrderAtSite() now interprets negative Orders as …
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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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@84e88a
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17 years |
FrederikHeber |
new function FillListOfLocalAtoms() checks whether List needs filling …
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@255d13
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17 years |
FrederikHeber |
FillBondStructureFromReference: previous == NULL was bad idea, new …
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@b8eb3a
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17 years |
FrederikHeber |
new function MoleculeLeafClass::FillBondStructureFromReference that …
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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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@7b1cea
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17 years |
FrederikHeber |
configname is also stored in config structure, GetDefaultPath by …
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@e565a8
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17 years |
FrederikHeber |
removed some output lines (commented-out) mostly in …
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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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@23409a
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17 years |
FrederikHeber |
OutputConfigForListOfFragments(): various ofstream gathered into a …
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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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