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../
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unittests
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748fc7
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11 years
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FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
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createMatrixNrLookup.cpp
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2.5 KB
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e0ae58d
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12 years
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FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
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createMatrixNrLookup.hpp
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751 bytes
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e0ae58d
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12 years
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FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
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extractJobIds.hpp
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795 bytes
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fbf143
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13 years
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FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
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FragmentationChargeDensity.cpp
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3.5 KB
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ebadb4
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9 years
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FrederikHeber |
FragmentationChargeDensity requires additional zeroinstance in cstor.
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FragmentationChargeDensity.hpp
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2.3 KB
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ebadb4
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9 years
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FrederikHeber |
FragmentationChargeDensity requires additional zeroinstance in cstor.
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FragmentationLongRangeResults.cpp
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14.6 KB
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bd8b57
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9 years
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FrederikHeber |
Extracted IndexedValue from IndexedVectors.
- we may now sum up …
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FragmentationLongRangeResults.hpp
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5.3 KB
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45f4b6b
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9 years
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FrederikHeber |
FragmentationLongRangeResults requires additional zeroinstance in …
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FragmentationResultContainer.cpp
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4.4 KB
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f83e26
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9 years
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FrederikHeber |
FIX: FragmentationResultContainer did not clear cycles on clear().
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FragmentationResultContainer.hpp
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6.0 KB
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f83e26
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9 years
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FrederikHeber |
FIX: FragmentationResultContainer did not clear cycles on clear().
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FragmentationShortRangeResults.cpp
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5.7 KB
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409a05
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9 years
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FrederikHeber |
..SumUpPerLevel are now functors that allow to set the zero instance …
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FragmentationShortRangeResults.hpp
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3.9 KB
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d76d65
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12 years
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FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
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GridDownsampler.cpp
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1.8 KB
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11edf0
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9 years
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FrederikHeber |
Added GridDownsampler as static functor.
- extracted function from …
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GridDownsampler.hpp
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723 bytes
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11edf0
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9 years
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FrederikHeber |
Added GridDownsampler as static functor.
- extracted function from …
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Makefile.am
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4.6 KB
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f5d635
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9 years
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FrederikHeber |
Added IndexedPartialCharges.
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MPQCData.cpp
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5.2 KB
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2ebfd7
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9 years
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FrederikHeber |
MPQCData::assignWithDownsampledGrid() uses downsample().
- in order …
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MPQCData.hpp
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4.3 KB
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2ebfd7
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9 years
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FrederikHeber |
MPQCData::assignWithDownsampledGrid() uses downsample().
- in order …
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MPQCData_printKeyNames.hpp
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2.6 KB
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a3fc46
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13 years
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FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
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MPQCDataFused.hpp
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1.3 KB
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94db13
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10 years
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FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
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MPQCDataMap.hpp
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4.4 KB
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5c867e
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13 years
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FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
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PartialChargesFused.hpp
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690 bytes
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f5d635
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9 years
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FrederikHeber |
Added IndexedPartialCharges.
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PartialChargesMap.hpp
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951 bytes
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f5d635
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9 years
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FrederikHeber |
Added IndexedPartialCharges.
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VMGData.cpp
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2.0 KB
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7debff
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9 years
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FrederikHeber |
VMGData additionally stores absolute residual.
- we check for …
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VMGData.hpp
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2.0 KB
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7debff
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9 years
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FrederikHeber |
VMGData additionally stores absolute residual.
- we check for …
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VMGData_printKeyNames.hpp
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2.6 KB
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ff347f
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10 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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VMGDataFused.hpp
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1.1 KB
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ff347f
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10 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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VMGDataMap.hpp
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3.3 KB
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ff347f
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10 years
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FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
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