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../
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analyzer.cpp
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23.4 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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atom.cpp
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2.6 KB
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d50d2a
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17 years
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FrederikHeber |
AtomStackClass -> template <typename T> StackClass<T> change in new …
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bond.cpp
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3.9 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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boundary.cpp
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45.4 KB
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0779a9
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17 years
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FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
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boundary.hpp
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3.5 KB
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0779a9
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17 years
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FrederikHeber |
some mor changes to fine-tune the cluster generation.
Sadly, …
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builder.cpp
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54.7 KB
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d7b1bf
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17 years
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FrederikHeber |
ParseCommandLineOptions(): new option 'O' centers system at origin
…
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config.cpp
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58.0 KB
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364fc0
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17 years
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FrederikHeber |
fastparse was not yet working for more than one ion type
moved …
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datacreator.cpp
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21.0 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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datacreator.hpp
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3.3 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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defs.hpp
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3.5 KB
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e292c10
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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element.cpp
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1.4 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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elements.db
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4.4 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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graph.cpp
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266 bytes
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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Hbondangle.db
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144 bytes
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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Hbonddistance.db
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170 bytes
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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helpers.cpp
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5.2 KB
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3b1427
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17 years
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FrederikHeber |
BUGFIX: single letter FragmentNumbers gave "\n" as return string.
…
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helpers.hpp
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8.2 KB
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9185c8
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17 years
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FrederikHeber |
cosmetics
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joiner.cpp
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5.3 KB
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33c05d
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17 years
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FrederikHeber |
one lousy space added
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Makefile.am
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718 bytes
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e292c10
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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moleculelist.cpp
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23.3 KB
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b73d28
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17 years
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FrederikHeber |
OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
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molecules.cpp
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190.4 KB
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329d0f
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17 years
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FrederikHeber |
StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
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molecules.hpp
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17.3 KB
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e292c10
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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orbitals.db
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41 bytes
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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parser.cpp
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24.3 KB
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42bdb2
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17 years
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FrederikHeber |
MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof()
Bug was …
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parser.hpp
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2.8 KB
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a6e314
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17 years
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FrederikHeber |
ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
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periodentafel.cpp
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9.6 KB
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1f9f1b
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17 years
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FrederikHeber |
BUGFIX: If other databases could not be loaded, no error was produced, …
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stackclass.hpp
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9.0 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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valence.db
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1.5 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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vector.cpp
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24.5 KB
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e292c10
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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vector.hpp
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2.0 KB
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e292c10
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope: Works!
VolumeOfConvexEnvelope has been …
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verbose.cpp
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1.7 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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