Merge branch 'python_box_model' of https://github.com/NCAR/music-box …

…into python_box_model
NCAR · Apr 2, 2024 · c94bfa7 · c94bfa7
2 parents 6e6d568 + 0f6b434
commit c94bfa7
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Showing 2 changed files with 28 additions and 3 deletions.
diff --git a/src/box_model.py b/src/box_model.py
@@ -145,6 +145,30 @@ def generateConfig(self, directory):
             ]
 
             config_file.write(json.dumps(data))
+
+        # Make evolving conditions config
+        with open(output_path + "/evolving_conditions.csv", 'w', newline='') as evolving_conditions_file:
+            writer = csv.writer(evolving_conditions_file)
+            writer.writerow(self.evolving_conditions.headers)
+
+            for i in range(len(self.evolving_conditions.times)):
+                row = [self.evolving_conditions.times[i]]
+
+                for header in self.evolving_conditions.headers[1:]:
+                    if header == "ENV.pressure.Pa":
+                        row.append(self.evolving_conditions.conditions[i].pressure)
+                    elif header == "ENV.temperature.K":
+                        row.append(self.evolving_conditions.conditions[i].temperature)
+                    elif header.startswith("CONC."):
+                        species_name = header.split('.')[1]
+                        species_concentration = next((x for x in self.evolving_conditions.conditions[i].species_concentrations if x.species.name == species_name), None)
+                        row.append(species_concentration.concentration)
+                    elif header.endswith(".s-1"):
+                        reaction_name = header.split('.')[1]
+                        reaction_rate = next((x for x in self.evolving_conditions.conditions[i].reaction_rates if x.reaction.name == reaction_name), None)
+                        row.append(reaction_rate.rate)
+
+                writer.writerow(row)
 
     def generateSpeciesConfig(self):
         """
@@ -374,7 +398,7 @@ def solve(self, path_to_output = None):
         next_conditions = None
         next_conditions_time = 0
         next_conditions_index = 0
-        if(len(self.evolving_conditions) != 0):
+        if(len(self.evolving_conditions.conditions) != 0):
             next_conditions_index = 0
             next_conditions = self.evolving_conditions.conditions[0]
             next_conditions_time = self.evolving_conditions.times[0]

diff --git a/src/music_box_evolving_conditions.py b/src/music_box_evolving_conditions.py
@@ -14,14 +14,15 @@ class EvolvingConditions:
         conditions (List[Conditions]): A list of associated conditions.
     """
 
-    def __init__(self, times=None, conditions=None):
+    def __init__(self, headers=None, times=None, conditions=None):
         """
         Initializes a new instance of the EvolvingConditions class.
 
         Args:
             time (List[float]): A list of time points. Default is an empty list.
             conditions (List[Conditions]): A list of associated conditions. Default is an empty list.
         """
+        self.headers = headers if headers is not None else []
         self.times = times if times is not None else []
         self.conditions = conditions if conditions is not None else []
 
@@ -80,7 +81,7 @@ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list):
 
             conditions.append(Conditions(pressure, temperature, concentrations, rates))
 
-        return cls(times, conditions)
+        return cls(headers, times, conditions)
 
     @classmethod
     def from_config_JSON(cls, path_to_json ,config_JSON, species_list, reaction_list):