 Alexander Rose
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6c5224f33e
new linting rules
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%!s(int64=4) %!d(string=hai) anos |
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David Sehnal
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482059cc9b
first class Trajectory object
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%!s(int64=4) %!d(string=hai) anos |
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Alexander Rose
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437d52e484
fix comp_id issues from making it a atom prop, #66
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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fb0634a0f4
added semicolons to linting rules
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%!s(int64=5) %!d(string=hai) anos |
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David Sehnal
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a080114690
added Structure property to StructureElement and Bond locations
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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1293848d9b
refactored ModelFormat
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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39b29fe0ea
formating & code style
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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48a75927f6
renamed 'link' to 'bond' as appropriate
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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a476c2a167
rename Structure.links to .interUnitBonds
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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2376d0a9c6
split up StructureElement
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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2c55165c84
use relative paths for module imports
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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916ef886f5
renamed model-parses to model-formats
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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7997dfccee
wip mol-model-parsers
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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612910704c
wip mol-model-parsers
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%!s(int64=6) %!d(string=hai) anos |
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Alexander Rose
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b44313099c
fix linting errors
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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5a3364fb46
Optimized inter-unit link computation (~2.5x faster)
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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ecb13e4180
StructureQuery.run name tweak
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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599ab54063
queries are now synchronous due to performance reasons
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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3b72eceabf
Refactoring mol-model/query
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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8cce7a8a79
Element => ElementIndex, Element.Location => StructureElement
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%!s(int64=6) %!d(string=hai) anos |
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David Sehnal
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c1d54facc6
moved Queries.props to StructureProperies, wip custom props
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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31c3955f1c
Include CifFrame in Format.mmCif, fix makeBuckets
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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ac1e2b0d51
Query wholeResidues, includeSurroundings
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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dd475dc679
Refactored Task to use run/runAsChild calls on the object itself
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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3580533276
Wrap Model.create in Task
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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ba2a4f3a99
More refactoring of mol-model
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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059a09d63e
Added spacegroups to mol-model
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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138c943f6e
Structure data model tweaks
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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0427d52d97
Updated mol-geo to new Structure data model
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%!s(int64=7) %!d(string=hai) anos |
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David Sehnal
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f3616faefc
Refactoring Structure data model
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%!s(int64=7) %!d(string=hai) anos |
