 Alexander Rose
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3601955433
wip, interactions, various fixes
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vor 5 Jahren |
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Alexander Rose
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d91483c485
implemented areFeaturesWithinDistanceSq
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vor 5 Jahren |
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Alexander Rose
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8b3d07906f
wip, refactored refineInteractions, added weakHydrogenBondsRefiner
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vor 5 Jahren |
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Alexander Rose
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5f8a4b6be4
better types for IntAdjacencyGraph and GridLookup3D
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vor 5 Jahren |
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Alexander Rose
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f8ff919787
wip, interactions, fix hydrogen bond distance test
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vor 5 Jahren |
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Alexander Rose
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6dfe975fc7
wip, interactions refinement
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vor 5 Jahren |
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Alexander Rose
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2650f8d3dd
wip, renamed links to contacts for interactions
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vor 5 Jahren |
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Alexander Rose
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f172b6ceaa
wip, interactions
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vor 5 Jahren |
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Alexander Rose
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8086af1bf7
impoved SetUtils
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vor 5 Jahren |
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Alexander Rose
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5813840e17
wip, interactions
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vor 5 Jahren |
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Alexander Rose
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e2d595394a
wip, interactions
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vor 5 Jahren |
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Alexander Rose
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9b24e6fb1f
add rings selection to UI
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vor 5 Jahren |
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Alexander Rose
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0f33144935
wip, various nci fixes and tweaks
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vor 5 Jahren |
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Alexander Rose
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6d384166d5
fix, rings must have at least three elements
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vor 5 Jahren |
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Alexander Rose
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8b766dc242
tweak, use Box3D.size
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vor 5 Jahren |
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Alexander Rose
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1fa64c836c
wip, charged interactions
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vor 5 Jahren |
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Alexander Rose
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af700c1481
wip, refactored interaction computation
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vor 5 Jahren |
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Alexander Rose
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7dcf16cd97
wip, interactions, halogen bonds
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vor 5 Jahren |
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Alexander Rose
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f86b46076c
wip, interactions & valence-model label providers
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vor 5 Jahren |
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Alexander Rose
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6fe58d7b73
wip, various interactions computation fixes
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vor 5 Jahren |
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Alexander Rose
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8c2a4b5cae
fix unitTransforms reset with complex representation
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vor 5 Jahren |
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Alexander Rose
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b2c31f5166
fix unit instance marking
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vor 5 Jahren |
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Alexander Rose
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0f4d0ff986
wip, interactions, features in invariant space
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vor 5 Jahren |
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Alexander Rose
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2b73f9cafd
improved hbond param handling
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vor 5 Jahren |
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Alexander Rose
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a86438a265
wip, interactions & hydrogen bonds
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vor 5 Jahren |
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Alexander Rose
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c0b5102d31
bonds tweaks
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vor 5 Jahren |
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Alexander Rose
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feab3a38f9
add unit kind helpers to Structure
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vor 5 Jahren |
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Alexander Rose
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b1fb9c5c47
renamed 'structure-element-index' to 'unit-element-index'
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vor 5 Jahren |
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Alexander Rose
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9fb65f46a1
wip, bond compute todos
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vor 5 Jahren |
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Alexander Rose
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7a2e85b856
always use root topology for valence model
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vor 5 Jahren |
