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BUG: pybind for example bulkTopologicalCriterion
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RuhiRG committed Aug 9, 2023
1 parent c8df7fe commit 817b2ca
Showing 1 changed file with 48 additions and 0 deletions.
48 changes: 48 additions & 0 deletions bulktopoC.py
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import bbdir.cyoda as cyoda
trajectory ="subprojects/seams-core/input/traj/cluster-417.lammpstrj"

#Get the frame
resCloud = cyoda.readLammpsTrjreduced(
filename = trajectory,
targetFrame = 1302,
typeI = 1, #oxygenAtomType
isSlice = False,
coordLow = [0,0,0],
coordHigh = [0,0,0],
)

#Calculate the neighborlist by ID
nList = cyoda.neighListO(
rcutoff = 3.5,
yCloud = resCloud,
typeI = 1, #oxygenAtomType
)
solCloud = cyoda.PointCloudDouble()
iceList = []
clump = cyoda.clusterAnalysis(
path = "runOne/", #outDir
iceCloud = solCloud,
yCloud = resCloud,
nList = nList,
iceNeighbourList = iceList,
cutoff = 3.5,
firstFrame = 1302,
bopAnalysis = "q6",
)

#Gets every ring (non-primitives included)
rings = cyoda.ringNetwork(
nList = iceList,
maxDepth = 6,
)

#Finds DDCs and HCs
tum3 = cyoda.topoUnitMatchingBulk(
path = "runOne/", #outDir
rings = rings,
iceNeighbourList = iceList,
yCloud = solCloud,
firstFrame = 1302,
printClusters = True,
onlyTetrahedral = False,
)

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