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../
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analyzer.cpp
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21.4 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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atom.cpp
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2.6 KB
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126934
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17 years
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FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
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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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375dcf
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17 years
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FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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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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54.8 KB
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39651f
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17 years
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FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
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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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28.3 KB
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e6372f
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17 years
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FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
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datacreator.hpp
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4.0 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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defs.hpp
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4.0 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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element.cpp
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1.4 KB
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375dcf
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17 years
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FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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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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8.1 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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Makefile.am
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833 bytes
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375dcf
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17 years
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FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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moleculelist.cpp
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30.5 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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molecules.cpp
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195.3 KB
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7670cab
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17 years
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FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
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molecules.hpp
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15.4 KB
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7670cab
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17 years
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FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
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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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27.0 KB
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e6372f
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17 years
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FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
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parser.hpp
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3.2 KB
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db3ea3
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17 years
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FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
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periodentafel.cpp
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9.7 KB
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0f7a85
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17 years
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FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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periodentafel.hpp
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2.5 KB
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0f7a85
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17 years
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FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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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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ed5f58
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17 years
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FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
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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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