 Alexander Rose
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b77994d01f
improved bond handling
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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30e01c07f7
add interactions repr to surroundings behavior
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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1e018b82df
interactions repr: use size theme
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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49e6966037
fixe & improved interaction refiners
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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85b1df46cd
improved checkLineOfSight
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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6908a2cd2b
copy structure.lookup.findUnitIndices results
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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4379d818ab
fix interactions/valence-model label behavior
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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4434dfb79a
fix .firstChainLoc assignment in handleUnitChainsSimple
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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9621f67e84
helper to copy lookup results
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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21a0684353
wip, interactions refiners
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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3601955433
wip, interactions, various fixes
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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d91483c485
implemented areFeaturesWithinDistanceSq
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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8b3d07906f
wip, refactored refineInteractions, added weakHydrogenBondsRefiner
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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5f8a4b6be4
better types for IntAdjacencyGraph and GridLookup3D
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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f8ff919787
wip, interactions, fix hydrogen bond distance test
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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6dfe975fc7
wip, interactions refinement
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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2650f8d3dd
wip, renamed links to contacts for interactions
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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f172b6ceaa
wip, interactions
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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8086af1bf7
impoved SetUtils
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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5813840e17
wip, interactions
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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e2d595394a
wip, interactions
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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9b24e6fb1f
add rings selection to UI
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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0f33144935
wip, various nci fixes and tweaks
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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6d384166d5
fix, rings must have at least three elements
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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8b766dc242
tweak, use Box3D.size
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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1fa64c836c
wip, charged interactions
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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af700c1481
wip, refactored interaction computation
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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7dcf16cd97
wip, interactions, halogen bonds
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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f86b46076c
wip, interactions & valence-model label providers
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%!s(int64=5) %!d(string=hai) anos |
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Alexander Rose
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6fe58d7b73
wip, various interactions computation fixes
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%!s(int64=5) %!d(string=hai) anos |
