source: molecuilder/src@ 312ba2

Name Size Rev Age Author Last Change
../
unittests 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
analysis_correlation.cpp 6.0 KB ​ e72287   16 years FrederikHeber Functions to output correlations directly added. - new …
analysis_correlation.hpp 4.1 KB ​ d70bf6   16 years FrederikHeber Added case 'C' to ParseCommandLineOptions with CorrelationToSurface(). …
analyzer.cpp 33.5 KB ​ 5dda23   16 years FrederikHeber New/delete conversion. 82: "main" missing in msg
atom.cpp 22.8 KB ​ f444ce   16 years FrederikHeber Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr. …
atom.hpp 5.1 KB ​ f444ce   16 years FrederikHeber Shifted molecuke::InitComponentNumbers() to atom::InitComponentNr. …
bond.cpp 3.6 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
bond.hpp 2.0 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
boundary.cpp 48.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
boundary.hpp 2.5 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
builder.cpp 94.2 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
config.cpp 90.7 KB ​ 25e34b   16 years FrederikHeber LoadMolecule externalized from Load() - new function …
config.hpp 3.6 KB ​ 25e34b   16 years FrederikHeber LoadMolecule externalized from Load() - new function …
datacreator.cpp 35.4 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
datacreator.hpp 5.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
defs.hpp 4.9 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
element.cpp 1.5 KB ​ 4dca8e   16 years FrederikHeber definitions for class element and verbose moved to their own header …
element.hpp 1.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
elements.db 4.4 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.5 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
ellipsoid.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.cpp 3.7 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
graph.hpp 3.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
Hbondangle.db 180 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
Hbonddistance.db 204 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
helpers.cpp 5.8 KB ​ 543794   16 years FrederikHeber flip() is now templated. Signed-off-by: Frederik Heber …
helpers.hpp 4.3 KB ​ 921097   16 years FrederikHeber Templated version of flip now operates with references instead of …
joiner.cpp 11.2 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
leastsquaremin.cpp 671 bytes ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
leastsquaremin.hpp 932 bytes ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
linkedcell.cpp 8.7 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
linkedcell.hpp 2.0 KB ​ aec775   16 years FrederikHeber Extended class LinkedCell to handle a relative offset to current cell. …
lists.hpp 3.7 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
Makefile.am 1.5 KB ​ 57cfb7   16 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
memoryallocator.hpp 3.6 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
memoryusageobserver.cpp 2.8 KB ​ 729279   16 years Saskia Metzler #22 Write a critical exit function
memoryusageobserver.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule.cpp 43.4 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule.hpp 20.3 KB ​ 6e250f   16 years FrederikHeber Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
molecule_dynamics.cpp 34.5 KB ​ 7c2f6b   16 years FrederikHeber Complete refactoring of molecule_dynamics.cpp - new small functions: …
molecule_fragmentation.cpp 76.7 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule_geometry.cpp 17.6 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
molecule_graph.cpp 53.1 KB ​ 312ba2   16 years FrederikHeber Refactored CheckAdjacencyFileAgainstMolecule(). - new functions: …
molecule_pointcloud.cpp 1.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
molecule_template.hpp 17.6 KB ​ 6e250f   16 years FrederikHeber Removed ResetAllAtomNumbers(), replaced by templated SetAtomValueToValue().
moleculelist.cpp 39.9 KB ​ 872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 45.4 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
parser.hpp 4.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
periodentafel.cpp 9.5 KB ​ 746bb4   16 years FrederikHeber Fixed two memory leaks. - FIX: if the element database could not be …
periodentafel.hpp 1.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
ReMapDBondFileFromXYZ.py 5.9 KB ​ 3e20fe   17 years neuen Parses a pdb and xyz file and decideds which atoms are in both and …
stackclass.hpp 9.3 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
tesselation.cpp 154.9 KB ​ c419f2   16 years FrederikHeber UnitTest AnalysisCorrelationToSurface revealed two bugs: - BUGFIX: if …
tesselation.hpp 10.9 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
tesselationhelpers.cpp 35.4 KB ​ c419f2   16 years FrederikHeber UnitTest AnalysisCorrelationToSurface revealed two bugs: - BUGFIX: if …
tesselationhelpers.hpp 3.2 KB ​ 57cfb7   16 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 38.2 KB ​ 921097   16 years FrederikHeber Templated version of flip now operates with references instead of …
vector.hpp 3.7 KB ​ 57cfb7   16 years FrederikHeber Pair correlation analysis added. - new file analysis_correlation.cpp …
verbose.cpp 1.8 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
verbose.hpp 1.0 KB ​ 17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
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