Grid¶
This class is a base class to perform neighbor search between structural particles (i.e. atoms or pseudo-atoms). Internally, the neighbor search algorithm uses a grid to efficiently determine neighbors.
You can get a neighbor list for a structural particle:
# get a neighbor list for a structural particle with an index 0
neighborIndexer = grid.getNeighborIndexer(0)
# get a neighbor list for a structural particle structuralParticle
neighborIndexer = grid.getNeighborIndexer(structuralParticle)
To update the neighbor list execute:
grid.update()
See also
SAMSON API: sbmstructuralmodelgrid
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class
samson.Modeling.StructuralModel.
Grid
(self: samson.Modeling.StructuralModel.Grid, arg0: samson.DataModel.DataGraph.NodeIndexer, arg1: samson.DataModel.Quantity.unitsSI) → None¶ Bases:
samson.Core.Reference.ReferenceTarget
This class describes a grid-based neighbor search algorithm that can be applied to structural particles (atoms or pseudo-atoms).
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getMemoryFootprint
(self: samson.Core.Reference.ReferenceTarget) → int¶ Returns the memory footprint
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getNeighborIndexer
(*args, **kwargs)¶ Overloaded function.
- getNeighborIndexer(self: samson.Modeling.StructuralModel.Grid, i: int) -> samson.DataModel.DataGraph.NodeIndexer
Returns the neighbor indexer of structural particle i
- getNeighborIndexer(self: samson.Modeling.StructuralModel.Grid, structuralParticle: SBMStructuralModelNodeParticle) -> samson.DataModel.DataGraph.NodeIndexer
Returns the neighbor indexer of structural particle structuralParticle
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printDebugInfo
(self: samson.Modeling.StructuralModel.Grid, offset: int = 0) → None¶ Prints some debugging information in stdout
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update
(self: samson.Modeling.StructuralModel.Grid) → None¶ Updates the grid and neighbor lists
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