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fix the datatype issue when anomalous is True
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minhuanli committed Oct 12, 2023
1 parent 829f3df commit 3f33eca
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion SFC_Torch/Fmodel.py
Original file line number Diff line number Diff line change
Expand Up @@ -1254,7 +1254,7 @@ def F_protein_batch(
# F_calc = sum_Gsum_j{ [f0_sj*DWF*exp(2*pi*i*(h,k,l)*(R_G*(x1,x2,x3)+T_G))]} fractional postion, Rupp's Book P279
# G is symmetry operations of the spacegroup and j is the atoms
# DWF is the Debye-Waller Factor, has isotropic and anisotropic version, based on the PDB file input, Rupp's Book P641
HKL_tensor = torch.tensor(HKL_array).to(fullsf_tensor)
HKL_tensor = torch.tensor(HKL_array).to(R_G_tensor_stack)
batchsize = atom_pos_frac_batch.shape[0]

oc_sf = fullsf_tensor * atom_occ[..., None] # [N_atom, N_HKLs]
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