do_binning#
- diffsims.utils.discretise_utils.do_binning(x, loc, Rmax, d, GPU)[source]#
Utility function which takes in a mesh, atom locations, atom radius and minimal grid-spacing and returns a binned array of atom indices.
- Parameters:
- x
list[np.ndarray[float]],ofshape[(nx,), (ny,), …] Dictates the range of the box over which to bin atoms.
- loc
np.ndarray, (n, 3) Atoms to bin.
- Rmax
float> 3 Maximum radius of an atom (rounded up to 3).
- d
listoffloat> 0 The finest permitted binning.
- GPUbool
If True then constrains to memory of GPU rather than RAM.
- x
- Returns:
- subList
np.ndarray[int] subList[i0,i1,i2] is a list of indices [j0, j1, …, jn, -1,…] such that the only atoms which are contained in the box: [x[0].min()+i0*r,x[0].min(),+(i0+1)*r] x [x[1].min()+i1*r,x[1].min(),+(i1+1)*r]…
- r
np.ndarray[float] Size of each bin.
- mem
int Upper limit of memory in bytes.
- subList