source: molecuilder/src@ dac5c5

Name Size Rev Age Author Last Change
../
analyzer.cpp 23.4 KB ​ bd8439   18 years FrederikHeber main(): thrown out unused stringstreams prefix and line
atom.cpp 10.8 KB ​ 090299   18 years FrederikHeber molecuilder reads and stored ion velocities Class atom has new …
bond.cpp 3.9 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
builder.cpp 48.1 KB ​ f5306f   18 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
config.cpp 57.0 KB ​ f5306f   18 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
datacreator.cpp 21.0 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.hpp 3.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 2.1 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
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 ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
helpers.hpp 2.5 KB ​ 77da65   18 years FrederikHeber ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included …
joiner.cpp 5.1 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
Makefile.am 796 bytes ​ da83f8   18 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
moleculelist.cpp 32.5 KB ​ e565a8   18 years FrederikHeber removed some output lines (commented-out) mostly in …
molecules.cpp 186.4 KB ​ 661288   18 years FrederikHeber Atoms in the fragments in the configs are again ordered as first …
molecules.hpp 23.0 KB ​ f5306f   18 years FrederikHeber config::Load..() now get filename instead of pointer to file, bugfix …
orbitals.db 41 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
parser.cpp 24.0 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
parser.hpp 2.9 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
periodentafel.cpp 8.4 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
valence.db 1.5 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 22.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
verbose.cpp 1.7 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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