source: molecuilder/src@ 0e8321

Name Size Rev Age Author Last Change
../
analyzer.cpp 23.4 KB ​ 115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
atom.cpp 10.8 KB ​ c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
bond.cpp 3.9 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
builder.cpp 46.4 KB ​ c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
config.cpp 57.5 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
datacreator.cpp 21.0 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.hpp 3.3 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 2.3 KB ​ 115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
element.cpp 1.3 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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 ​ 38fc0d   17 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
helpers.hpp 2.5 KB ​ 77da65   17 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
joiner.cpp 5.1 KB ​ 115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
Makefile.am 796 bytes ​ da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
moleculelist.cpp 12.4 KB ​ 115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
molecules.cpp 179.6 KB ​ 0e8321   17 years FrederikHeber KeySetFile is stored without an additional last tab on each line
molecules.hpp 22.2 KB ​ 115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
orbitals.db 41 bytes ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 23.4 KB ​ 8449ed   17 years FrederikHeber joiner crashed due to incorrect destructing of MatrixContainer, …
parser.hpp 2.9 KB ​ d982bb   17 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
periodentafel.cpp 8.4 KB ​ c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
valence.db 1.5 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 22.3 KB ​ c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
verbose.cpp 1.7 KB ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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