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../
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unittests
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afbb6c0
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16 years
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Saskia Metzler |
Ticket 30: Put molecuilder unit tests in their own subfolder in src
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verbose.hpp
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824 bytes
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4dca8e
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16 years
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FrederikHeber |
definitions for class element and verbose moved to their own header …
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verbose.cpp
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1.7 KB
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a048fa
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16 years
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FrederikHeber |
fixed indentation from tabs to two spaces.
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vector.hpp
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3.3 KB
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bc3953
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16 years
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Saskia Metzler |
Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
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vector.cpp
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37.0 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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valence.db
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1.5 KB
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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tesselationhelpers.hpp
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1.3 KB
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48cd93
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16 years
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Saskia Metzler |
Ticket 14: Rename .._.. functions in boundary.cpp
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tesselationhelpers.cpp
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13.6 KB
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66ce7a
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16 years
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FrederikHeber |
Replaced Vector::Projection() by Vector::ScalarProduct()
- Projection …
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tesselation.hpp
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10.2 KB
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d6b011
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16 years
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Saskia Metzler |
Ticket 15: new function RemoveDegeneratedTriangles()
Added functions …
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tesselation.cpp
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131.6 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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stackclass.hpp
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9.0 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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ReMapDBondFileFromXYZ.py
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5.9 KB
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3e20fe
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17 years
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neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
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periodentafel.hpp
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1.1 KB
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4dca8e
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16 years
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FrederikHeber |
definitions for class element and verbose moved to their own header …
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periodentafel.cpp
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9.4 KB
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4dca8e
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16 years
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FrederikHeber |
definitions for class element and verbose moved to their own header …
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parser.hpp
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4.5 KB
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a048fa
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16 years
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FrederikHeber |
fixed indentation from tabs to two spaces.
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parser.cpp
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45.3 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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orbitals.db
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442 bytes
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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molecules.hpp
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13.0 KB
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bc3953
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16 years
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Saskia Metzler |
Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
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molecules.cpp
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244.3 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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moleculelist.cpp
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38.2 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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memoryusageobserver.hpp
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1.1 KB
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729279
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16 years
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Saskia Metzler |
#22 Write a critical exit function
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memoryusageobserver.cpp
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2.7 KB
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729279
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16 years
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Saskia Metzler |
#22 Write a critical exit function
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memoryallocator.hpp
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3.5 KB
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53f32e
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16 years
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Saskia Metzler |
temp commit
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Makefile.am
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1.2 KB
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afbb6c0
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16 years
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Saskia Metzler |
Ticket 30: Put molecuilder unit tests in their own subfolder in src
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linkedcell.hpp
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1.5 KB
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a87d5e6
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16 years
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Saskia Metzler |
new function LinkedCell::GetNeighbourBounds()
- …
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linkedcell.cpp
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5.4 KB
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ef5521
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16 years
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FrederikHeber |
BUGFIX: PointCloud implementation in molecule stopped one before last, …
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leastsquaremin.hpp
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533 bytes
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da84d6
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16 years
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FrederikHeber |
Incorporation of Unit test on class Vector.
- new file …
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leastsquaremin.cpp
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628 bytes
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da84d6
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16 years
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FrederikHeber |
Incorporation of Unit test on class Vector.
- new file …
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joiner.cpp
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11.2 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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helpers.hpp
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7.4 KB
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53f32e
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16 years
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Saskia Metzler |
temp commit
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helpers.cpp
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4.3 KB
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53f32e
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16 years
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Saskia Metzler |
temp commit
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Hbonddistance.db
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204 bytes
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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Hbondangle.db
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180 bytes
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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graph.hpp
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1.5 KB
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650212
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17 years
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FrederikHeber |
Begin of implementing classes Graph, SubGraph, Node and Edge.
So far …
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graph.cpp
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883 bytes
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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ellipsoid.hpp
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958 bytes
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834ff3
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16 years
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FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
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ellipsoid.cpp
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16.4 KB
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834ff3
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16 years
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FrederikHeber |
Huge refactoring of Tesselation routines, but not finished yet.
- new …
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elements.db
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4.4 KB
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e08f45
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17 years
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FrederikHeber |
Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
Conflicts:
…
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element.hpp
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1.7 KB
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4dca8e
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16 years
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FrederikHeber |
definitions for class element and verbose moved to their own header …
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element.cpp
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1.5 KB
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4dca8e
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16 years
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FrederikHeber |
definitions for class element and verbose moved to their own header …
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defs.hpp
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4.9 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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datacreator.hpp
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4.9 KB
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c12297
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16 years
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FrederikHeber |
fixed compiler warning: deprecated conversion from string const to …
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datacreator.cpp
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35.2 KB
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a048fa
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16 years
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FrederikHeber |
fixed indentation from tabs to two spaces.
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config.hpp
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3.1 KB
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eb167d
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16 years
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FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
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config.cpp
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89.4 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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builder.cpp
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89.6 KB
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53f32e
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16 years
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Saskia Metzler |
temp commit
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boundary.hpp
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2.1 KB
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27459a
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16 years
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FrederikHeber |
Further bugfixes to three-step-procedure in convex envelope, not yet …
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boundary.cpp
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58.4 KB
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390a2b
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16 years
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Saskia Metzler |
Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
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bond.hpp
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1.5 KB
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eb167d
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16 years
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FrederikHeber |
Some minor fixes with regards to what needs to be included where and …
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bond.cpp
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4.0 KB
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89eff5
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16 years
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FrederikHeber |
new/delete conversion.
mode change only, nothing else.
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atom.hpp
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2.4 KB
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e0521b
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16 years
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FrederikHeber |
new stream operator with just one parameter and virtual destructor
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atom.cpp
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3.4 KB
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89eff5
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16 years
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FrederikHeber |
new/delete conversion.
mode change only, nothing else.
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analyzer.cpp
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33.5 KB
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5dda23
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16 years
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FrederikHeber |
New/delete conversion.
82: "main" missing in msg
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