From 3f33eca8943a1a80562286f6cc23710f5d9ecf47 Mon Sep 17 00:00:00 2001 From: minhuanli Date: Thu, 12 Oct 2023 18:06:08 -0400 Subject: [PATCH] fix the datatype issue when anomalous is True --- SFC_Torch/Fmodel.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/SFC_Torch/Fmodel.py b/SFC_Torch/Fmodel.py index 1575ed6..4b92fae 100644 --- a/SFC_Torch/Fmodel.py +++ b/SFC_Torch/Fmodel.py @@ -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]