pydseamslib.cyoda.setAtomsWithSameMolID

pydseamslib.cyoda.setAtomsWithSameMolID#

pydseamslib.cyoda.setAtomsWithSameMolID(yCloud: pydseamslib.cyoda.PointCloudDouble, molIDAtomIDmap: std::unordered_multimap<int, int, std::hash<int>, std::equal_to<int>, std::allocator<std::pair<int const, int> > >, molID: int, inSliceValue: bool) → None#

Function that loops through a given input PointCloud and sets the inSlice bool for every Point according to whether the molecule is in the specified (single) slice or not. If even one atom of a molecule is inside the region, then all atoms belonging to that molecule should be inside the slice as well (therefore, inSlice would be set to true)

Parameters:

  • yCloud (The input PointCloud)

  • molID (The ID of the molecule)

  • molIDAtomIDmap (Mapping of molecule ID and atom ID)

  • inSliceValue (It's a bool value)

Contents