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../
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verbose.cpp
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1.7 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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22.3 KB
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c75363
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17 years
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FrederikHeber |
HUGE REWRITE to allow for adaptive increase of the bond order, first …
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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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stackclass.hpp
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9.0 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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periodentafel.cpp
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8.4 KB
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c510a7
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17 years
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FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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parser.hpp
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2.9 KB
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d982bb
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17 years
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FrederikHeber |
All filenames (const char *) have been transferred to defs.hpp
…
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parser.cpp
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24.4 KB
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310b25
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17 years
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FrederikHeber |
some comments for where "F" and where "E" terms are created
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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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molecules.hpp
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18.6 KB
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0716ff4
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17 years
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FrederikHeber |
MinimumRingSize is now an array over all atoms
Each entry in …
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molecules.cpp
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185.3 KB
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cc6dfb
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17 years
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FrederikHeber |
CyclicStructureAnalysis(): forget to check whether we actually have …
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moleculelist.cpp
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23.1 KB
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2700f5e
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17 years
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FrederikHeber |
TranslateIndicesToGlobalIDs() did not check whether FragmentList.. …
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Makefile.am
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843 bytes
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59ddad
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17 years
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FrederikHeber |
joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
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joiner.cpp
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5.3 KB
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59ddad
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17 years
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FrederikHeber |
joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
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helpers.hpp
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8.2 KB
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c901e3
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17 years
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FrederikHeber |
new function CreateFatherLookupTable
Creates a lookup table for true …
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helpers.cpp
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5.2 KB
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38fc0d
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17 years
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FrederikHeber |
Free(): only set to NULL if it was free'd otherwise it is already
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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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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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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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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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element.cpp
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1.3 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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c84895
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17 years
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FrederikHeber |
ENERGYPERFRAGMENT without ".dat"
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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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datacreator.cpp
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21.0 KB
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0421a3
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17 years
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FrederikHeber |
CreateDataFragment(): endline after datum in header
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config.cpp
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57.5 KB
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c510a7
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17 years
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FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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builder.cpp
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46.6 KB
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0e348e
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17 years
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FrederikHeber |
main(): typo in Usage message, BUGFIX - command line arguments did not …
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bond.cpp
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3.9 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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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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analyzer.cpp
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23.4 KB
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115bf4
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17 years
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FrederikHeber |
ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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