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