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@543ce4
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16 years |
FrederikHeber |
Huge change from ofstream * (const) out --> Log().
- first shift was …
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@8b6ee4
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16 years |
FrederikHeber |
Begun with ticket #4 (shorten constructors) on class atom and class …
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@94d0ad
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16 years |
FrederikHeber |
Begun with ticket #38 (make const what is const).
- basically all …
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@2e2a70
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16 years |
FrederikHeber |
Refactored atom.cpp into multiple files.
After the class atom was …
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@6b937bd
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16 years |
FrederikHeber |
Huge Refactoring: class atom split up into several inherited classes.
…
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@f444ce
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16 years |
FrederikHeber |
Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr.
…
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@872b51
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16 years |
FrederikHeber |
Huge refactoring: molecule::ListOfBondsPerAtom and …
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@ff9879
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16 years |
FrederikHeber |
First half of molecule_fragmentation.cpp refactoring.
- new template …
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@7c2f6b
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16 years |
FrederikHeber |
Complete refactoring of molecule_dynamics.cpp
- new small functions: …
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@104cf4
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16 years |
FrederikHeber |
First half of molecule_dynamics.cpp is refactored into smaller parts.
…
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@e71890
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16 years |
FrederikHeber |
Merge branch 'new-delete-conversion' into CodeRefactoring
Conflicts:
…
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@3efb4a
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16 years |
FrederikHeber |
Implementing templated iterators done for molecule.cpp
- new …
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@17b3a5c
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16 years |
FrederikHeber |
forward declarations used to untangle interdependet classes.
- …
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@70b7aa
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16 years |
FrederikHeber |
used forward declaration to untangle atom and bond declarations, …
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@0cd3b2
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16 years |
FrederikHeber |
in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
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@567b7f
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16 years |
FrederikHeber |
In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
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@8ffe32
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16 years |
FrederikHeber |
More functions of molecule now use templated iterators.
- the …
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@dcbdf2
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16 years |
FrederikHeber |
New function atom::CorrectFactor() and atom::EqualsFather().
- are …
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@58808e
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16 years |
FrederikHeber |
Fixed testsuite, removed some minor bugs.
- …
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@8afe31
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16 years |
FrederikHeber |
Merge branch 'ConcaveHull' into ConvexHull
Conflicts:
.gitignore …
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@89eff5
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16 years |
FrederikHeber |
new/delete conversion.
mode change only, nothing else.
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@01e6c5
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16 years |
FrederikHeber |
Small fixes.
- FIX: atom::~atom(): Name is free'd
- config::Load(): …
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@390a2b
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16 years |
Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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@bc3953
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16 years |
Saskia Metzler |
Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
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@e0521b
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16 years |
FrederikHeber |
new stream operator with just one parameter and virtual destructor
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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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@b65771
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16 years |
Saskia Metzler |
output operator now takes const argument
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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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@f39735
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16 years |
FrederikHeber |
Merge branch 'MultipleMolecules'
Conflicts:
…
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@560995
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16 years |
FrederikHeber |
Fix indentation from tabs to two spaces to prepare merging with …
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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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@c830e8e
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16 years |
FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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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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@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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@644ba1
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17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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@126934
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17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
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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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@c75363
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17 years |
FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
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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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