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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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c830e8e
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16 years
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FrederikHeber |
Basic implementation of Multiple molecules.
builder.cpp:
- …
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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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124.5 KB
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6fb785
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16 years
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FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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boundary.hpp
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4.6 KB
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49c774
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16 years
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FrederikHeber |
BUGFIX: Memory leak due to special triangles and similar lines in …
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builder.cpp
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74.1 KB
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6fb785
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16 years
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FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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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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16 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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4.3 KB
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8bbe43
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16 years
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FrederikHeber |
Lots of changes to the number of output messages.
As the finding of …
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linkedcell.hpp
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925 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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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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193.7 KB
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22f587
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16 years
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FrederikHeber |
XYZ and config files now store the atoms in the same order as they are …
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molecules.hpp
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18.0 KB
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6fb785
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16 years
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FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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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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26.3 KB
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6fb785
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16 years
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FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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vector.hpp
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2.1 KB
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6fb785
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16 years
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FrederikHeber |
molecule::CenterInBox puts atoms now periodically into the given box, …
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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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