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../
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analyzer.cpp
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25.0 KB
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61e92a
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16 years
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FrederikHeber |
Removed unneeded variables
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atom.cpp
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2.7 KB
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b65771
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16 years
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Saskia Metzler |
output operator now takes const argument
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bond.cpp
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3.9 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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boundary.cpp
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136.7 KB
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e8de2e
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16 years
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Saskia Metzler |
Adding functions IsInnerAtom() and IsInnerPoint() which can check …
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boundary.hpp
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5.0 KB
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e8de2e
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16 years
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Saskia Metzler |
Adding functions IsInnerAtom() and IsInnerPoint() which can check …
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builder.cpp
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73.3 KB
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ab7b5e7
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16 years
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FrederikHeber |
Memory leak fix: ParseCommandLineOptions() and main() free'd mol twice …
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config.cpp
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63.6 KB
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bd86e8
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16 years
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FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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datacreator.cpp
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28.2 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.hpp
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4.3 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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defs.hpp
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4.0 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.cpp
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1.4 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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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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ellipsoid.cpp
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15.6 KB
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669a7e
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16 years
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FrederikHeber |
fixed compiler warning by changing int to size_t because C++ STL …
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ellipsoid.hpp
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972 bytes
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669a7e
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16 years
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FrederikHeber |
fixed compiler warning by changing int to size_t because C++ STL …
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graph.cpp
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263 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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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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helpers.cpp
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5.5 KB
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c830e8e
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17 years
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FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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helpers.hpp
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8.1 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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joiner.cpp
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7.9 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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linkedcell.cpp
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4.9 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.hpp
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1001 bytes
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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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Makefile.am
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913 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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moleculelist.cpp
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38.3 KB
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61e92a
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16 years
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FrederikHeber |
Removed unneeded variables
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molecules.cpp
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192.4 KB
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c830e8e
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17 years
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FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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molecules.hpp
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17.9 KB
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dc162d
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16 years
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Saskia Metzler |
Compare and output operator for atom takes const argumen
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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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parser.cpp
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31.1 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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parser.hpp
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3.5 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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periodentafel.cpp
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9.0 KB
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bd86e8
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16 years
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FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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periodentafel.hpp
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2.4 KB
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bd86e8
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16 years
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FrederikHeber |
Changed the unsatisfactory PathToDatabases construct, removing warning …
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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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stackclass.hpp
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8.7 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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TAGS
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13.1 KB
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e0c5b1
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17 years
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neuen |
Multiple changes to boundary, currently not fully operational. …
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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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vector.cpp
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25.5 KB
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3219a0
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16 years
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Saskia Metzler |
new function isNull(), output operator takes const argument
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vector.hpp
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2.1 KB
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3219a0
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16 years
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Saskia Metzler |
new function isNull(), output operator takes const argument
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verbose.cpp
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1.7 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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