source: molecuilder/src@ ea84ed

Name Size Rev Age Author Last Change
../
verbose.cpp 1.7 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 22.3 KB ​ c75363   18 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
valence.db 1.5 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
stackclass.hpp 9.0 KB ​ d50d2a   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
periodentafel.cpp 8.4 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
parser.hpp 2.9 KB ​ d982bb   18 years FrederikHeber All filenames (const char *) have been transferred to defs.hpp …
parser.cpp 24.3 KB ​ 7afa7e   18 years FrederikHeber Matrix::ParseMatrix()L: comment makes it clearer at what fragment with …
orbitals.db 41 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
molecules.hpp 17.9 KB ​ 7b80a5   18 years FrederikHeber new functions MoleculeLeafClass::Count() and …
molecules.cpp 174.6 KB ​ ea84ed   18 years FrederikHeber FragmentMolecule(): abstractized AssignKeySetsToFragments() and …
moleculelist.cpp 21.9 KB ​ 84e88a   18 years FrederikHeber new function FillListOfLocalAtoms() checks whether List needs filling …
Makefile.am 811 bytes ​ d50d2a   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
joiner.cpp 5.1 KB ​ 115bf4   18 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
helpers.hpp 8.2 KB ​ c901e3   18 years FrederikHeber new function CreateFatherLookupTable Creates a lookup table for true …
helpers.cpp 5.2 KB ​ 38fc0d   18 years FrederikHeber Free(): only set to NULL if it was free'd otherwise it is already
Hbonddistance.db 170 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 …
graph.cpp 266 bytes ​ 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 …
element.cpp 1.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
defs.hpp 2.3 KB ​ 115bf4   18 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
datacreator.hpp 3.3 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
datacreator.cpp 21.0 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
config.cpp 57.5 KB ​ c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
builder.cpp 46.4 KB ​ c75363   18 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
bond.cpp 3.9 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
atom.cpp 2.6 KB ​ d50d2a   18 years FrederikHeber AtomStackClass -> template <typename T> StackClass<T> change in new …
analyzer.cpp 23.4 KB ​ 115bf4   18 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
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