torchref.refinement.targets.xray.gaussian module

class torchref.refinement.targets.xray.gaussian.GaussianXrayTarget(data=None, model=None, scaler=None, use_work_set=True, sigma_mode='raw', verbose=0)[source]

Bases: XrayTarget

Simple Gaussian NLL target for X-ray data.

NLL = 0.5*(F_obs - |F_calc|)²/σ² + log(σ) + 0.5*log(2π)

target_value: float = 1.0

forward(fcalc=None)[source]

Compute Gaussian NLL loss.

Parameters:: fcalc (torch.Tensor, optional) – Pre-computed structure factors. If provided, uses these instead of computing from model.
Returns:: Mean NLL loss value.
Return type:: torch.Tensor