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../
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analyzer.cpp
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23.4 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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atom.cpp
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2.6 KB
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d50d2a
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17 years
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FrederikHeber |
AtomStackClass -> template <typename T> StackClass<T> change in new …
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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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builder.cpp
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49.3 KB
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32b6dc
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17 years
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FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
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config.cpp
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57.6 KB
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9bfb34
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17 years
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FrederikHeber |
for bigger molecules listing of found keywords slows things done (yet, …
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datacreator.cpp
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21.0 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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datacreator.hpp
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3.3 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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defs.hpp
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2.4 KB
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38c017
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17 years
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FrederikHeber |
new define LocalPath being the local path for pointers to set to (like …
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element.cpp
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1.4 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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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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0cc323
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17 years
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FrederikHeber |
<string.h> needed for strncat and companions for gcc-4.3.0
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joiner.cpp
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5.3 KB
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33c05d
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17 years
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FrederikHeber |
one lousy space added
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Makefile.am
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692 bytes
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bdba3c
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17 years
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FrederikHeber |
AM_CFLAGS thrown out as warnings are added to CFLAGS in …
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moleculelist.cpp
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23.2 KB
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eefb8e
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17 years
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FrederikHeber |
OutputConfigForListOfFragments(): return of …
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molecules.cpp
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200.5 KB
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32b6dc
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17 years
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FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
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molecules.hpp
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17.7 KB
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32b6dc
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17 years
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FrederikHeber |
Working version of PAS transformation (tested on C-S-H cluster) and …
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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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24.3 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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parser.hpp
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2.8 KB
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a6e314
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17 years
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FrederikHeber |
ParseMatrix(): char * to string, Contains() hat KeySetContainer:: …
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periodentafel.cpp
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9.2 KB
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328544
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17 years
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FrederikHeber |
LoadPeriodentafel() mixup of cat and cpy orders prevented loading of …
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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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23.2 KB
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a89a22
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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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vector.hpp
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1.8 KB
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725869
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17 years
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FrederikHeber |
new header file for the vector class, new operators +=,*=,*,+
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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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