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authorDaniel Friesel <daniel.friesel@uos.de>2020-07-15 11:20:00 +0200
committerDaniel Friesel <daniel.friesel@uos.de>2020-07-15 11:20:00 +0200
commit024e05ed88cf262e4960746aedaaa83aca472769 (patch)
treeb11f948206e5564127217d8ad19203181b81b009
parent65f480ab43ff9767f16a0d2941d81d0b4bf02f48 (diff)
CrossValidator: Compute RMSD
-rw-r--r--lib/validation.py21
1 files changed, 9 insertions, 12 deletions
diff --git a/lib/validation.py b/lib/validation.py
index 98d49c1..ee147fe 100644
--- a/lib/validation.py
+++ b/lib/validation.py
@@ -179,6 +179,7 @@ class CrossValidator:
for attribute in self.by_name[name]["attributes"]:
ret["by_name"][name][attribute] = {
"mae_list": list(),
+ "rmsd_list": list(),
"smape_list": list(),
}
@@ -186,21 +187,17 @@ class CrossValidator:
res = self._single_xv(model_getter, training_and_validation_by_name)
for name in self.names:
for attribute in self.by_name[name]["attributes"]:
- ret["by_name"][name][attribute]["mae_list"].append(
- res["by_name"][name][attribute]["mae"]
- )
- ret["by_name"][name][attribute]["smape_list"].append(
- res["by_name"][name][attribute]["smape"]
- )
+ for measure in ("mae", "rmsd", "smape"):
+ ret["by_name"][name][attribute][f"{measure}_list"].append(
+ res["by_name"][name][attribute][measure]
+ )
for name in self.names:
for attribute in self.by_name[name]["attributes"]:
- ret["by_name"][name][attribute]["mae"] = np.mean(
- ret["by_name"][name][attribute]["mae_list"]
- )
- ret["by_name"][name][attribute]["smape"] = np.mean(
- ret["by_name"][name][attribute]["smape_list"]
- )
+ for measure in ("mae", "rmsd", "smape"):
+ ret["by_name"][name][attribute][measure] = np.mean(
+ ret["by_name"][name][attribute][f"{measure}_list"]
+ )
return ret