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Index groups for MdModules from grompp
2019-08-25
Christian Blau
Index groups for MdModules from grompp
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2019-08-17
Christian Blau
Fix segfault with old tprs processing internal parameters
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2019-08-15
Christian Blau
Move densityfitting options and output into seperate...
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2019-08-14
Christian Blau
Info class to name and generate the densityfitting...
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2019-08-14
Christian Blau
Internal parameter storage for IMDModules
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2019-08-08
Christian Blau
Harmonize mrc density format extents with rest of code.
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2019-08-08
Christian Blau
Provide callbacks/notifications for MDModules
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2019-07-26
Christian Blau
Fix failing check-source target on python3.6
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2019-07-24
Christian Blau
Fix HTML source documenation error caused by GaussTransform3D
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2019-06-28
Christian Blau
Add copy and move operations to density similarity
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2019-06-28
Christian Blau
Add class to look up density fitting amplitudes
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2019-06-20
Christian Blau
Add coordinate scaling class and extend TranslateAndScale
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2019-06-20
Christian Blau
Allow non-uniform Gaussians
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2019-06-20
Christian Blau
Add BasicVector scaling, max, min and toIvec
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2019-06-18
Christian Blau
Mrc format header to lattice coordinate transform
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2019-06-18
Christian Blau
Density similarity measure and gradient
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2019-04-27
Christian Blau
mrc density map reading/writing
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2019-04-27
Christian Blau
Three dimensional coordiante transformation.
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2019-04-25
Christian Blau
density fitting forces
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2019-04-22
Christian Blau
Three dimensional gauss transform
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2019-04-22
Christian Blau
One dimensional Gaussian function on lattice.
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2019-04-05
Christian Blau
densityfitting - MDModule declaration
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2019-03-22
Christian Blau
densityfitting - serializer for mrc header data.
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2019-03-19
Christian Blau
densityfitting - density file format (mrc) header.
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2019-02-12
Christian Blau
3x3 matrices
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2019-02-11
Christian Blau
view on MultiDimArray
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2019-02-07
Christian Blau
mdspan - add bracket operator slicing
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2019-02-04
Christian Blau
mdspan - free begin and end functions
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2019-02-04
Christian Blau
multidimensional array - bugfix swap
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2019-01-24
Christian Blau
Remove extra semicolons causing clang warnings.
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2019-01-23
Christian Blau
Multidimensional data in canonical layout.
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2018-12-26
Christian Blau
mdspan - basic_mdspan and mdspan declaration
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2018-12-20
Christian Blau
mdspan - basic accessor policy
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2018-12-20
Christian Blau
mdspan - mapping for right layout
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2018-12-04
Christian Blau
mdspan - extents of multidimensional arrays.
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2018-11-22
Christian Blau
mdspan - basic infrastructure
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2018-08-30
Christian Blau
Convert essential dynamics C-structs to C++ pt1.
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2018-08-30
Christian Blau
Store essential dynamics parameters as vectors instead...
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2018-08-21
Christian Blau
Add test for structural similarity measures rmsd and...
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2018-08-09
Christian Blau
Remove Debug Helpers from Essential Dynamics code.
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2018-08-08
Christian Blau
Local atom sets in rotational pulling.
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2018-08-08
Christian Blau
Essential dynamics functions use const-ref for input...
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2018-08-08
Christian Blau
Split essential dynamics eigenvector reading.
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2018-08-08
Christian Blau
Make essential dynamics a C++ type.
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2018-08-07
Christian Blau
Local atom sets in compEL / ion swapping code.
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2018-08-04
Christian Blau
Split essential dynamics reading routine
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2018-07-17
Christian Blau
Local atom set handling during simulations.
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2018-07-16
Christian Blau
Add LocalAtomSet for handling atom indices.
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