move get_fit_result to ParamFit class

1 files changed, 54 insertions, 58 deletions

diff --git a/lib/dfatool.py b/lib/dfatool.py
index 1e38907..0596ad8 100644
--- a/lib/dfatool.py
+++ b/lib/dfatool.py
@@ -1484,6 +1484,57 @@ class ParallelParamFit:
         with Pool() as pool:
             self.results = pool.map(_try_fits_parallel, self.fit_queue)
 
+    def get_result(self, name, attribute, param_filter: dict = None):
+        """
+        Parse and sanitize fit results for state/transition/... 'name' and model attribute 'attribute'.
+
+        Filters out results where the best function is worse (or not much better than) static mean/median estimates.
+
+        :param name: state/transition/... name, e.g. 'TX'
+        :param attribute: model attribute, e.g. 'duration'
+        :param param_filter:
+        :returns: dict with fit result (see `_try_fits`) for each successfully fitted parameter. E.g. {'param 1': {'best' : 'function name', ...} }
+        """
+        fit_result = dict()
+        for result in self.results:
+            if (
+                result["key"][0] == name
+                and result["key"][1] == attribute
+                and result["key"][3] == param_filter
+                and result["result"]["best"] is not None
+            ):  # dürfte an ['best'] != None liegen-> Fit für gefilterten Kram schlägt fehl?
+                this_result = result["result"]
+                if this_result["best_rmsd"] >= min(
+                    this_result["mean_rmsd"], this_result["median_rmsd"]
+                ):
+                    logger.debug(
+                        "Not modeling {} {} as function of {}: best ({:.0f}) is worse than ref ({:.0f}, {:.0f})".format(
+                            name,
+                            attribute,
+                            result["key"][2],
+                            this_result["best_rmsd"],
+                            this_result["mean_rmsd"],
+                            this_result["median_rmsd"],
+                        )
+                    )
+                # See notes on depends_on_param
+                elif this_result["best_rmsd"] >= 0.8 * min(
+                    this_result["mean_rmsd"], this_result["median_rmsd"]
+                ):
+                    logger.debug(
+                        "Not modeling {} {} as function of {}: best ({:.0f}) is not much better than ref ({:.0f}, {:.0f})".format(
+                            name,
+                            attribute,
+                            result["key"][2],
+                            this_result["best_rmsd"],
+                            this_result["mean_rmsd"],
+                            this_result["median_rmsd"],
+                        )
+                    )
+                else:
+                    fit_result[result["key"][2]] = this_result
+        return fit_result
+
 
 def _try_fits_parallel(arg):
     """
@@ -1668,59 +1719,6 @@ def _num_args_from_by_name(by_name):
     return num_args
 
 
-def get_fit_result(results, name, attribute, param_filter: dict = None):
-    """
-    Parse and sanitize fit results for state/transition/... 'name' and model attribute 'attribute'.
-
-    Filters out results where the best function is worse (or not much better than) static mean/median estimates.
-
-    :param results: fit results as returned by `paramfit.results`
-    :param name: state/transition/... name, e.g. 'TX'
-    :param attribute: model attribute, e.g. 'duration'
-    :param param_filter:
-    :returns: dict with fit result (see `_try_fits`) for each successfully fitted parameter. E.g. {'param 1': {'best' : 'function name', ...} }
-    """
-    fit_result = dict()
-    for result in results:
-        if (
-            result["key"][0] == name
-            and result["key"][1] == attribute
-            and result["key"][3] == param_filter
-            and result["result"]["best"] is not None
-        ):  # dürfte an ['best'] != None liegen-> Fit für gefilterten Kram schlägt fehl?
-            this_result = result["result"]
-            if this_result["best_rmsd"] >= min(
-                this_result["mean_rmsd"], this_result["median_rmsd"]
-            ):
-                logger.debug(
-                    "Not modeling {} {} as function of {}: best ({:.0f}) is worse than ref ({:.0f}, {:.0f})".format(
-                        name,
-                        attribute,
-                        result["key"][2],
-                        this_result["best_rmsd"],
-                        this_result["mean_rmsd"],
-                        this_result["median_rmsd"],
-                    )
-                )
-            # See notes on depends_on_param
-            elif this_result["best_rmsd"] >= 0.8 * min(
-                this_result["mean_rmsd"], this_result["median_rmsd"]
-            ):
-                logger.debug(
-                    "Not modeling {} {} as function of {}: best ({:.0f}) is not much better than ref ({:.0f}, {:.0f})".format(
-                        name,
-                        attribute,
-                        result["key"][2],
-                        this_result["best_rmsd"],
-                        this_result["mean_rmsd"],
-                        this_result["median_rmsd"],
-                    )
-                )
-            else:
-                fit_result[result["key"][2]] = this_result
-    return fit_result
-
-
 class AnalyticModel:
     u"""
     Parameter-aware analytic energy/data size/... model.
@@ -1929,7 +1927,7 @@ class AnalyticModel:
             if name in self._num_args:
                 num_args = self._num_args[name]
             for attribute in self.by_name[name]["attributes"]:
-                fit_result = get_fit_result(paramfit.results, name, attribute)
+                fit_result = paramfit.get_result(name, attribute)
 
                 if (name, attribute) in self.function_override:
                     function_str = self.function_override[(name, attribute)]
@@ -2355,9 +2353,7 @@ class PTAModel:
             ):
                 num_args = self._num_args[state_or_tran]
             for model_attribute in self.by_name[state_or_tran]["attributes"]:
-                fit_results = get_fit_result(
-                    paramfit.results, state_or_tran, model_attribute
-                )
+                fit_results = paramfit.get_result(state_or_tran, model_attribute)
 
                 for parameter_name in self._parameter_names:
                     if self.depends_on_param(
@@ -2369,7 +2365,7 @@ class PTAModel:
                             state_or_tran, model_attribute, parameter_name
                         ):
                             pass
-                            # FIXME get_fit_result hat ja gar keinen Parameter als Argument...
+                            # FIXME paramfit.get_result hat ja gar keinen Parameter als Argument...
 
                 if (state_or_tran, model_attribute) in self.function_override:
                     function_str = self.function_override[