source: src/Descriptors@ 11cc05

Name Size Rev Age Author Last Change
../
unittests 353326   12 years FrederikHeber FIX: Changed LIBADDs and LDADDs to get rid of libtool patching. - …
SelectiveIterator_impl.hpp 4.8 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveIterator.hpp 1.7 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
SelectiveConstIterator_impl.hpp 5.1 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
SelectiveConstIterator.hpp 1.8 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
MoleculeSelectionDescriptor_impl.hpp 802 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.hpp 389 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeSelectionDescriptor.cpp 2.3 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculePtrDescriptor_impl.hpp 516 bytes ​ ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculePtrDescriptor.hpp 398 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculePtrDescriptor.cpp 1.6 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeOrderDescriptor_impl.hpp 620 bytes ​ ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculeOrderDescriptor.hpp 399 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOrderDescriptor.cpp 2.6 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeOfAtomSelectionDescriptor_impl.hpp 836 bytes ​ ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculeOfAtomSelectionDescriptor.hpp 415 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeOfAtomSelectionDescriptor.cpp 2.9 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeNameDescriptor_impl.hpp 510 bytes ​ ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
MoleculeNameDescriptor.hpp 404 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeNameDescriptor.cpp 1.6 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeIdDescriptor_impl.hpp 579 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.hpp 395 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeIdDescriptor.cpp 2.0 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeFormulaDescriptor_impl.hpp 655 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeFormulaDescriptor.hpp 509 bytes ​ b88fe4   14 years FrederikHeber Removed Exceptions/FormulaStringParseException. - is now …
MoleculeFormulaDescriptor.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
MoleculeDescriptor_impl.hpp 4.3 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
MoleculeDescriptor.hpp 3.8 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
MoleculeDescriptor.cpp 5.7 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
DescriptorBase_impl.hpp 1.9 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
DescriptorBase.hpp 2.4 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
AtomTypeDescriptor_impl.hpp 580 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomTypeDescriptor.hpp 393 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomTypeDescriptor.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomsWithinDistanceOfDescriptor_impl.hpp 818 bytes ​ 7afb77   13 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.hpp 470 bytes ​ 7afb77   13 years FrederikHeber Added AtomsWithinDistanceOf descriptor. - this is basically just a …
AtomsWithinDistanceOfDescriptor.cpp 2.7 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomShapeDescriptor_impl.hpp 659 bytes ​ d927ab   13 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
AtomShapeDescriptor.hpp 401 bytes ​ d927ab   13 years FrederikHeber Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell …
AtomShapeDescriptor.cpp 2.6 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomSelectionDescriptor_impl.hpp 738 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.hpp 361 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomSelectionDescriptor.cpp 2.2 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOrderDescriptor_impl.hpp 559 bytes ​ 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.hpp 365 bytes ​ 61c364   13 years FrederikHeber Added AtomOrderDescription along with SelectionAtomByOrder. - added …
AtomOrderDescriptor.cpp 2.5 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOfMoleculeSelectionDescriptor_impl.hpp 814 bytes ​ ea7a50   13 years FrederikHeber Rewrote some of the descriptors such that they access World's AtomSet …
AtomOfMoleculeSelectionDescriptor.hpp 407 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomOfMoleculeSelectionDescriptor.cpp 2.5 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomOfMoleculeDescriptor_impl.hpp 500 bytes ​ b49568   13 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.hpp 397 bytes ​ b49568   13 years FrederikHeber Added new descriptor AtomOfMolecule. - also added new unit test function.
AtomOfMoleculeDescriptor.cpp 1.8 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomIdDescriptor_impl.hpp 519 bytes ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomIdDescriptor.hpp 356 bytes ​ 5930bc   13 years FrederikHeber FIX: AtomIdDescriptor just needs types.hpp include.
AtomIdDescriptor.cpp 1.9 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
AtomDescriptor_impl.hpp 4.0 KB ​ 56f73b   14 years FrederikHeber Added config.h also to all header files, code check test ascertain …
AtomDescriptor.hpp 3.6 KB ​ feb5d0   12 years FrederikHeber Added SelectiveConstIterator, allows for constant iteration over …
AtomDescriptor.cpp 5.2 KB ​ 94d5ac6   12 years FrederikHeber FIX: As we use GSL internally, we are as of now required to use GPL v2 …
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