source: molecuilder/src@ 725869

Name Size Rev Age Author Last Change
../
analyzer.cpp 23.4 KB ​ 115bf4   18 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
atom.cpp 2.6 KB ​ d50d2a   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
bond.cpp 3.9 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
builder.cpp 46.6 KB ​ 0e348e   17 years FrederikHeber main(): typo in Usage message, BUGFIX - command line arguments did not …
config.cpp 57.5 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
datacreator.cpp 21.0 KB ​ 0421a3   18 years FrederikHeber CreateDataFragment(): endline after datum in header
datacreator.hpp 3.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 2.4 KB ​ c84895   18 years FrederikHeber ENERGYPERFRAGMENT without ".dat"
element.cpp 1.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
graph.cpp 266 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbondangle.db 144 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Hbonddistance.db 170 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
helpers.cpp 5.2 KB ​ 38fc0d   18 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
helpers.hpp 8.2 KB ​ c901e3   18 years FrederikHeber new function CreateFatherLookupTable Creates a lookup table for true …
joiner.cpp 5.3 KB ​ 59ddad   18 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
Makefile.am 843 bytes ​ 59ddad   18 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
moleculelist.cpp 23.1 KB ​ 2700f5e   18 years FrederikHeber TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
molecules.cpp 185.3 KB ​ cc6dfb   18 years FrederikHeber CyclicStructureAnalysis(): forget to check whether we actually have …
molecules.hpp 17.1 KB ​ 725869   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
orbitals.db 41 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 24.4 KB ​ 310b25   18 years FrederikHeber some comments for where "F" and where "E" terms are created
parser.hpp 2.9 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
periodentafel.cpp 8.4 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
stackclass.hpp 9.0 KB ​ d50d2a   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
valence.db 1.5 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 23.2 KB ​ 725869   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
vector.hpp 1.8 KB ​ 725869   17 years FrederikHeber new header file for the vector class, new operators +=,*=,*,+
verbose.cpp 1.7 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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