From 68bac05c095e58ed8e73ea2c448207af15b981cf Mon Sep 17 00:00:00 2001
From: Danilo Ferreira de Lima <danilo.enoque.ferreira.de.lima@xfel.de>
Date: Mon, 22 Jan 2024 18:36:52 +0100
Subject: [PATCH] Try-catch on resolution fit to fallback to FWHM.
---
notebook/Effect of pre-smoothing.ipynb | 2 +-
notebook/Toy resolution.ipynb | 2 +-
pes_to_spec/model.py | 14 +++++++++-----
3 files changed, 11 insertions(+), 7 deletions(-)
diff --git a/notebook/Effect of pre-smoothing.ipynb b/notebook/Effect of pre-smoothing.ipynb
index a7ad7ad..bf4e1ad 100644
--- a/notebook/Effect of pre-smoothing.ipynb
+++ b/notebook/Effect of pre-smoothing.ipynb
@@ -3746,7 +3746,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
- "version": "3.9.16"
+ "version": "3.10.13"
},
"widgets": {
"application/vnd.jupyter.widget-state+json": {
diff --git a/notebook/Toy resolution.ipynb b/notebook/Toy resolution.ipynb
index 63cea2b..1c04c60 100644
--- a/notebook/Toy resolution.ipynb
+++ b/notebook/Toy resolution.ipynb
@@ -2680,7 +2680,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
- "version": "3.9.16"
+ "version": "3.10.13"
},
"widgets": {
"application/vnd.jupyter.widget-state+json": {
diff --git a/pes_to_spec/model.py b/pes_to_spec/model.py
index 88f3d78..f287409 100644
--- a/pes_to_spec/model.py
+++ b/pes_to_spec/model.py
@@ -263,8 +263,13 @@ def get_resolution(y: np.ndarray, y_hat: np.ndarray, e: np.ndarray,
results["e_axis"] = e_axis
results["fwhm"] = fwhm(e_axis, results["h"])
results["std"] = np.sqrt(np.sum(results["h"]*e_axis**2)/np.sum(results["h"]))
- results["fit"] = fit_gaussian(e_axis, results["h"])
- results["fit_success"] = results["fit"].covar is not None
+ results["fit"] = None
+ results["fit_success"] = False
+ try:
+ results["fit"] = fit_gaussian(e_axis, results["h"])
+ results["fit_success"] = results["fit"].covar is not None
+ except ValueError:
+ pass
return results
class PromptNotFoundError(Exception):
@@ -1167,7 +1172,6 @@ class Model(TransformerMixin, BaseEstimator):
# get average resolution
result = get_resolution(y, y_hat, e)
- #self.resolution = np.exp(result["fit"].best_values["log_sigma"])*2.355 if result["fit_success"] else -1.0
self.resolution = result["fwhm"]
self.snr = result["snr"]
print(f"Resolution = {self.resolution:.2f} eV, S/R = {self.snr:.2f}")
@@ -1218,8 +1222,8 @@ class Model(TransformerMixin, BaseEstimator):
width += [np.exp(result["fit"].best_values["log_sigma"])*2.355]
width_unc += [np.sqrt(result["fit"].covar[2,2])*2.355]
else:
- width += [np.nan]
- width_unc += [np.nan]
+ width += [result["fwhm"]]
+ width_unc += [0]
width = np.array(width)
width_unc = np.array(width_unc)
self.resolution_per_energy = width
--
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