source: molecuilder/src@ 3746440

Name Size Rev Age Author Last Change
../
ActOnAlltest.hpp 2.8 KB ​ d40b96   16 years FrederikHeber even the class of the member function can be templated, see …
ActOnAllUnitTest.cpp 3.7 KB ​ d40b96   16 years FrederikHeber even the class of the member function can be templated, see …
ActOnAllUnitTest.hpp 834 bytes ​ 4bc937   16 years FrederikHeber Member functions of Vector class may be called while going over an …
analyzer.cpp 33.5 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
atom.cpp 4.1 KB ​ dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
atom.hpp 2.4 KB ​ dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
bond.cpp 4.0 KB ​ eb167d   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
bond.hpp 1.5 KB ​ eb167d   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
boundary.cpp 47.8 KB ​ daf956   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
boundary.hpp 2.0 KB ​ daf956   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
builder.cpp 91.3 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
config.cpp 89.5 KB ​ 01e6c5   16 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
config.hpp 3.1 KB ​ eb167d   16 years FrederikHeber Some minor fixes with regards to what needs to be included where and …
datacreator.cpp 35.2 KB ​ a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
datacreator.hpp 4.9 KB ​ c12297   16 years FrederikHeber fixed compiler warning: deprecated conversion from string const to …
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 1.7 KB ​ 4dca8e   16 years FrederikHeber definitions for class element and verbose moved to their own header …
elements.db 4.4 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
ellipsoid.cpp 16.4 KB ​ 834ff3   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
ellipsoid.hpp 958 bytes ​ 834ff3   16 years FrederikHeber Huge refactoring of Tesselation routines, but not finished yet. - new …
graph.cpp 883 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
graph.hpp 1.5 KB ​ 650212   17 years FrederikHeber Begin of implementing classes Graph, SubGraph, Node and Edge. So far …
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 4.0 KB ​ 39d983   16 years Saskia Metzler #19 Observe memory usage
helpers.hpp 7.6 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
joiner.cpp 11.2 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
leastsquaremin.cpp 628 bytes ​ da84d6   16 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
leastsquaremin.hpp 533 bytes ​ da84d6   16 years FrederikHeber Incorporation of Unit test on class Vector. - new file …
linkedcell.cpp 7.7 KB ​ 6f1551   16 years FrederikHeber LinkedCell has another constructor initialised from LinkedNodes (list …
linkedcell.hpp 1.6 KB ​ 6f1551   16 years FrederikHeber LinkedCell has another constructor initialised from LinkedNodes (list …
Makefile.am 3.3 KB ​ 4bc937   16 years FrederikHeber Member functions of Vector class may be called while going over an …
memoryallocator.hpp 3.5 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryallocatorunittest.cpp 2.4 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryallocatorunittest.hpp 703 bytes ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
memoryusageobserver.cpp 2.6 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryusageobserver.hpp 1.0 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
memoryusageobserverunittest.cpp 4.5 KB ​ 39d983   16 years Saskia Metzler #19 Observe memory usage
memoryusageobserverunittest.hpp 1.5 KB ​ 39d983   16 years Saskia Metzler #19 Observe memory usage
molecule.cpp 245.0 KB ​ dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
molecule.hpp 14.1 KB ​ dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
moleculelist.cpp 39.9 KB ​ 606dfb   16 years FrederikHeber Implemenation of embedding merge, untested. LinearInterpolation now …
orbitals.db 442 bytes ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
parser.cpp 45.3 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
parser.hpp 4.5 KB ​ a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
periodentafel.cpp 9.4 KB ​ 4dca8e   16 years FrederikHeber definitions for class element and verbose moved to their own header …
periodentafel.hpp 1.1 KB ​ 4dca8e   16 years FrederikHeber definitions for class element and verbose moved to their own header …
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 9.0 KB ​ 390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
tesselation.cpp 153.9 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
tesselation.hpp 10.6 KB ​ daf956   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationhelpers.cpp 34.6 KB ​ daf956   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationhelpers.hpp 2.6 KB ​ daf956   16 years FrederikHeber Fixes to the (Non)ConvexTesselation, working with …
tesselationunittest.cpp 7.7 KB ​ 58808e   16 years FrederikHeber Fixed testsuite, removed some minor bugs. - …
tesselationunittest.hpp 883 bytes ​ 2aea0b   16 years FrederikHeber new tesselation unit test - excluded some more files (mostly ecut and …
valence.db 1.5 KB ​ e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
vector.cpp 37.7 KB ​ 3746440   16 years FrederikHeber new function Vector::WrapPeriodically() and …
vector.hpp 3.4 KB ​ 3746440   16 years FrederikHeber new function Vector::WrapPeriodically() and …
vectorunittest.cpp 10.6 KB ​ 01e6c5   16 years FrederikHeber Small fixes. - FIX: atom::~atom(): Name is free'd - config::Load(): …
vectorunittest.hpp 1.5 KB ​ bc3953   16 years Saskia Metzler Ticket 17: Write new function molecule::CopyMoleculeFromSubRegion()
verbose.cpp 1.7 KB ​ a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
verbose.hpp 824 bytes ​ 4dca8e   16 years FrederikHeber definitions for class element and verbose moved to their own header …
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