source: molecuilder/src@ 375dcf

Name Size Rev Age Author Last Change
../
analyzer.cpp 25.5 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
atom.cpp 2.6 KB ​ d50d2a   17 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
bond.cpp 3.9 KB ​ 75793b2   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
boundary.cpp 45.4 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
boundary.hpp 3.5 KB ​ 0779a9   17 years FrederikHeber some mor changes to fine-tune the cluster generation. Sadly, …
builder.cpp 54.7 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
config.cpp 58.0 KB ​ 364fc0   17 years FrederikHeber fastparse was not yet working for more than one ion type moved …
datacreator.cpp 21.0 KB ​ 75793b2   17 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
datacreator.hpp 3.3 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 3.7 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
element.cpp 1.4 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
elements.db 4.4 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
graph.cpp 266 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbondangle.db 144 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbonddistance.db 170 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
helpers.cpp 5.2 KB ​ 3b1427   17 years FrederikHeber BUGFIX: single letter FragmentNumbers gave "\n" as return string. …
helpers.hpp 8.2 KB ​ 9185c8   17 years FrederikHeber cosmetics
joiner.cpp 7.0 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
Makefile.am 833 bytes ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
moleculelist.cpp 23.3 KB ​ b73d28   17 years FrederikHeber OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem …
molecules.cpp 190.4 KB ​ 329d0f   17 years FrederikHeber StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond …
molecules.hpp 15.1 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
orbitals.db 41 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 25.4 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
parser.hpp 3.0 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
periodentafel.cpp 9.6 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
periodentafel.hpp 2.5 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
stackclass.hpp 9.0 KB ​ f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
valence.db 1.5 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 24.5 KB ​ e292c10   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
vector.hpp 2.0 KB ​ e292c10   17 years FrederikHeber VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been …
verbose.cpp 1.7 KB ​ f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
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