reflectorch 1.3.0__py3-none-any.whl → 1.5.0__py3-none-any.whl

reflectorch/extensions/matplotlib/losses.py

@@ -1,32 +1,32 @@
-import matplotlib.pyplot as plt
-
-
-def plot_losses(
-        losses: dict,
-        log: bool = False,
-        show: bool = True,
-        title: str = 'Losses',
-        x_label: str = 'Iterations',
-        best_epoch: float = None,
-        **kwargs
-):
-    func = plt.semilogy if log else plt.plot
-
-    if len(losses) <= 2:
-        losses = {'loss': losses['total_loss']}
-
-    for k, data in losses.items():
-        func(data, label=k, **kwargs)
-
-    if best_epoch is not None:
-        plt.axvline(best_epoch, ls='--', color='red')
-
-    plt.xlabel(x_label)
-
-    if len(losses) > 2:
-        plt.legend()
-
-    plt.title(title)
-
-    if show:
-        plt.show()
+import matplotlib.pyplot as plt
+
+
+def plot_losses(
+        losses: dict,
+        log: bool = False,
+        show: bool = True,
+        title: str = 'Losses',
+        x_label: str = 'Iterations',
+        best_epoch: float = None,
+        **kwargs
+):
+    func = plt.semilogy if log else plt.plot
+
+    if len(losses) <= 2:
+        losses = {'loss': losses['total_loss']}
+
+    for k, data in losses.items():
+        func(data, label=k, **kwargs)
+
+    if best_epoch is not None:
+        plt.axvline(best_epoch, ls='--', color='red')
+
+    plt.xlabel(x_label)
+
+    if len(losses) > 2:
+        plt.legend()
+
+    plt.title(title)
+
+    if show:
+        plt.show()

reflectorch/extensions/refnx/refnx_conversion.py

@@ -1,77 +1,77 @@
-import numpy as np
-from functools import reduce
-from operator import or_
-
-from reflectorch.inference.inference_model import EasyInferenceModel
-from reflectorch import BasicParams
-
-import refnx
-from refnx.dataset import ReflectDataset, Data1D
-from refnx.analysis import Transform, CurveFitter, Objective, Model, Parameter
-from refnx.reflect import SLD, Slab, ReflectModel
-
-def covert_reflectorch_prediction_to_refnx_structure(inference_model: EasyInferenceModel, pred_params_object: BasicParams,  prior_bounds: np.array):
-    assert inference_model.trainer.loader.prior_sampler.param_model.__class__.__name__ == 'StandardModel'
-
-    n_layers = inference_model.trainer.loader.prior_sampler.max_num_layers
-    init_thicknesses = pred_params_object.thicknesses.squeeze().tolist()
-    init_roughnesses = pred_params_object.roughnesses.squeeze().tolist()
-    init_slds = pred_params_object.slds.squeeze().tolist()
-
-    sld_objects = []
-
-    for sld in init_slds:
-        sld_objects.append(SLD(value=sld))
-
-    layer_objects = [SLD(0)()]
-    for i in range(n_layers):
-        layer_objects.append(sld_objects[i](init_thicknesses[i], init_roughnesses[i]))
-
-    layer_objects.append(sld_objects[-1](0, init_roughnesses[-1]))
-
-    thickness_bounds = prior_bounds[:n_layers]
-    roughness_bounds = prior_bounds[n_layers:2*n_layers+1]
-    sld_bounds = prior_bounds[2*n_layers+1:]
-
-    for i, layer in enumerate(layer_objects):
-        if i == 0:
-            print("Ambient (air)")
-            print(80 * '-')
-        elif i < n_layers+1:
-            layer.thick.setp(bounds=thickness_bounds[i-1], vary=True)
-            layer.rough.setp(bounds=roughness_bounds[i-1], vary=True)
-            layer.sld.real.setp(bounds=sld_bounds[i-1], vary=True)
-
-            print(f'Layer {i}')
-            print(f'Thickness: value {layer.thick.value}, vary {layer.thick.vary}, bounds {layer.thick.bounds}')
-            print(f'Roughness: value {layer.rough.value}, vary {layer.rough.vary}, bounds {layer.rough.bounds}')
-            print(f'SLD: value {layer.sld.real.value}, vary {layer.sld.real.vary}, bounds {layer.sld.real.bounds}')
-            print(80 * '-')
-        else: #substrate
-            layer.rough.setp(bounds=roughness_bounds[i-1], vary=True)
-            layer.sld.real.setp(bounds=sld_bounds[i-1], vary=True)
-
-            print(f'Substrate')
-            print(f'Thickness: value {layer.thick.value}, vary {layer.thick.vary}, bounds {layer.thick.bounds}')
-            print(f'Roughness: value {layer.rough.value}, vary {layer.rough.vary}, bounds {layer.rough.bounds}')
-            print(f'SLD: value {layer.sld.real.value}, vary {layer.sld.real.vary}, bounds {layer.sld.real.bounds}')
-    
-    refnx_structure = reduce(or_, layer_objects)
-
-    return refnx_structure
-
-
-###Example usage:
-# refnx_structure = covert_reflectorch_prediction_to_refnx_structure(inference_model, pred_params_object, prior_bounds)
-
-# refnx_reflect_model = ReflectModel(refnx_structure, bkg=1e-10, dq=0.0)
-# refnx_reflect_model.scale.setp(bounds=(0.8, 1.2), vary=True)
-# refnx_reflect_model.q_offset.setp(bounds=(-0.01, 0.01), vary=True)
-# refnx_reflect_model.bkg.setp(bounds=(1e-10, 1e-8), vary=True)
-
-
-# data = Data1D(data=(q_model, exp_curve_interp))
-
-# refnx_objective = Objective(refnx_reflect_model, data, transform=Transform("logY"))
-# fitter = CurveFitter(refnx_objective)
+import numpy as np
+from functools import reduce
+from operator import or_
+
+from reflectorch.inference.inference_model import EasyInferenceModel
+from reflectorch import BasicParams
+
+import refnx
+from refnx.dataset import ReflectDataset, Data1D
+from refnx.analysis import Transform, CurveFitter, Objective, Model, Parameter
+from refnx.reflect import SLD, Slab, ReflectModel
+
+def covert_reflectorch_prediction_to_refnx_structure(inference_model: EasyInferenceModel, pred_params_object: BasicParams,  prior_bounds: np.array):
+    assert inference_model.trainer.loader.prior_sampler.param_model.__class__.__name__ == 'StandardModel'
+
+    n_layers = inference_model.trainer.loader.prior_sampler.max_num_layers
+    init_thicknesses = pred_params_object.thicknesses.squeeze().tolist()
+    init_roughnesses = pred_params_object.roughnesses.squeeze().tolist()
+    init_slds = pred_params_object.slds.squeeze().tolist()
+
+    sld_objects = []
+
+    for sld in init_slds:
+        sld_objects.append(SLD(value=sld))
+
+    layer_objects = [SLD(0)()]
+    for i in range(n_layers):
+        layer_objects.append(sld_objects[i](init_thicknesses[i], init_roughnesses[i]))
+
+    layer_objects.append(sld_objects[-1](0, init_roughnesses[-1]))
+
+    thickness_bounds = prior_bounds[:n_layers]
+    roughness_bounds = prior_bounds[n_layers:2*n_layers+1]
+    sld_bounds = prior_bounds[2*n_layers+1:]
+
+    for i, layer in enumerate(layer_objects):
+        if i == 0:
+            print("Ambient (air)")
+            print(80 * '-')
+        elif i < n_layers+1:
+            layer.thick.setp(bounds=thickness_bounds[i-1], vary=True)
+            layer.rough.setp(bounds=roughness_bounds[i-1], vary=True)
+            layer.sld.real.setp(bounds=sld_bounds[i-1], vary=True)
+
+            print(f'Layer {i}')
+            print(f'Thickness: value {layer.thick.value}, vary {layer.thick.vary}, bounds {layer.thick.bounds}')
+            print(f'Roughness: value {layer.rough.value}, vary {layer.rough.vary}, bounds {layer.rough.bounds}')
+            print(f'SLD: value {layer.sld.real.value}, vary {layer.sld.real.vary}, bounds {layer.sld.real.bounds}')
+            print(80 * '-')
+        else: #substrate
+            layer.rough.setp(bounds=roughness_bounds[i-1], vary=True)
+            layer.sld.real.setp(bounds=sld_bounds[i-1], vary=True)
+
+            print(f'Substrate')
+            print(f'Thickness: value {layer.thick.value}, vary {layer.thick.vary}, bounds {layer.thick.bounds}')
+            print(f'Roughness: value {layer.rough.value}, vary {layer.rough.vary}, bounds {layer.rough.bounds}')
+            print(f'SLD: value {layer.sld.real.value}, vary {layer.sld.real.vary}, bounds {layer.sld.real.bounds}')
+    
+    refnx_structure = reduce(or_, layer_objects)
+
+    return refnx_structure
+
+
+###Example usage:
+# refnx_structure = covert_reflectorch_prediction_to_refnx_structure(inference_model, pred_params_object, prior_bounds)
+
+# refnx_reflect_model = ReflectModel(refnx_structure, bkg=1e-10, dq=0.0)
+# refnx_reflect_model.scale.setp(bounds=(0.8, 1.2), vary=True)
+# refnx_reflect_model.q_offset.setp(bounds=(-0.01, 0.01), vary=True)
+# refnx_reflect_model.bkg.setp(bounds=(1e-10, 1e-8), vary=True)
+
+
+# data = Data1D(data=(q_model, exp_curve_interp))
+
+# refnx_objective = Objective(refnx_reflect_model, data, transform=Transform("logY"))
+# fitter = CurveFitter(refnx_objective)
 # fitter.fit('least_squares')

reflectorch/inference/__init__.py

@@ -1,24 +1,28 @@
-from reflectorch.inference.inference_model import InferenceModel, EasyInferenceModel
-from reflectorch.inference.query_matcher import HuggingfaceQueryMatcher
-from reflectorch.inference.multilayer_inference_model import MultilayerInferenceModel
-from reflectorch.inference.preprocess_exp import (
-    StandardPreprocessing,
-    standard_preprocessing,
-    interp_reflectivity,
-    apply_attenuation_correction,
-    apply_footprint_correction,
-)
-from reflectorch.inference.torch_fitter import ReflGradientFit
-
-__all__ = [
-    "InferenceModel",
-    "EasyInferenceModel",
-    "MultilayerInferenceModel",
-    "HuggingfaceQueryMatcher",
-    "StandardPreprocessing",
-    "standard_preprocessing",
-    "ReflGradientFit",
-    "interp_reflectivity",
-    "apply_attenuation_correction",
-    "apply_footprint_correction",
-]
+from reflectorch.inference.inference_model import InferenceModel, EasyInferenceModel
+from reflectorch.inference.query_matcher import HuggingfaceQueryMatcher
+from reflectorch.inference.multilayer_inference_model import MultilayerInferenceModel
+from reflectorch.inference.preprocess_exp import (
+    StandardPreprocessing,
+    standard_preprocessing,
+    interp_reflectivity,
+    apply_attenuation_correction,
+    apply_footprint_correction,
+)
+from reflectorch.inference.torch_fitter import ReflGradientFit
+from reflectorch.inference.input_interface import Layer, Backing, Structure
+
+__all__ = [
+    "InferenceModel",
+    "EasyInferenceModel",
+    "MultilayerInferenceModel",
+    "HuggingfaceQueryMatcher",
+    "StandardPreprocessing",
+    "standard_preprocessing",
+    "ReflGradientFit",
+    "Layer",
+    "Backing",
+    "Structure",
+    "interp_reflectivity",
+    "apply_attenuation_correction",
+    "apply_footprint_correction",
+]