merging ts1 work in

src/acom_music_box/conditions.py

@@ -154,6 +154,7 @@ def from_config_JSON(
 
             initial_conditions_path = os.path.dirname(
                 path_to_json) + "/" + list(config_JSON['initial conditions'].keys())[0]
+            logger.info("initial_conditions_pathh = {}".format(initial_conditions_path))
             reaction_rates = Conditions.read_initial_rates_from_file(
                 initial_conditions_path, reaction_list)
 
@@ -212,6 +213,7 @@ def read_initial_rates_from_file(cls, file_path, reaction_list):
 
         reaction_rates = []
 
+        logger.info("Conditions file_pathhh = {}".format(file_path))
         with open(file_path, 'r') as csv_file:
             initial_conditions = list(csv.reader(csv_file))
 
@@ -293,12 +295,19 @@ def update_conditions(self, new_conditions):
             self.pressure = new_conditions.pressure
         if new_conditions.temperature is not None:
             self.temperature = new_conditions.temperature
+        logger.info("Before self.species_concentrations = {}".format(self.species_concentrations))
         for conc in new_conditions.species_concentrations:
+            logger.info("concc = {}".format(vars(conc)))
             match = filter(
                 lambda x: x.species.name == conc.species.name,
                 self.species_concentrations)
-            for item in list(match):
+
+            match = list(match)
+            logger.info("Before matchh = {}".format(match))
+            for item in match:
                 item.concentration = conc.concentration
+            logger.info("After matchh = {}".format(match))
+        logger.info("After self.species_concentrations = {}".format(self.species_concentrations))
 
         for rate in new_conditions.reaction_rates:
 

src/acom_music_box/evolving_conditions.py

@@ -5,6 +5,9 @@
 from .species_concentration import SpeciesConcentration
 from .reaction_rate import ReactionRate
 
+import logging
+logger = logging.getLogger(__name__)
+
 
 class EvolvingConditions:
     """
@@ -163,6 +166,7 @@ def read_conditions_from_file(cls, file_path, species_list, reaction_list):
         conditions = []
 
         # Open the evolving conditions file and read it as a CSV
+        logger.info("Evolving conditions file_pathhh = {}".format(file_path))
         with open(file_path, 'r') as csv_file:
             evolving_conditions = list(csv.reader(csv_file))
 
@@ -173,6 +177,7 @@ def read_conditions_from_file(cls, file_path, species_list, reaction_list):
                 # Iterate over the remaining rows of the CSV
                 for i in range(1, len(evolving_conditions)):
                     # The first column of each row is a time value
+                    logger.info("first columnn = {}".format(evolving_conditions[i][0]))
                     times.append(float(evolving_conditions[i][0]))
 
                     # Initialize pressure and temperature as None
@@ -197,13 +202,18 @@ def read_conditions_from_file(cls, file_path, species_list, reaction_list):
                     # For each concentration header, find the matching species
                     # and append its concentration to the list
                     for j in range(len(concentration_headers)):
+                        speciesName = concentration_headers[j].split('.')[1]
                         match = filter(
-                            lambda x: x.name == concentration_headers[j].split('.')[1],
-                            species_list.species)
+                            lambda x: x.name == speciesName, species_list.species)
                         species = next(match, None)
                         concentration = float(
                             evolving_conditions[i][headers.index(concentration_headers[j])])
 
+                        logger.info("speciess = {} {}".format(speciesName, species))
+                        if not species:
+                            logger.warning("Unrecognized species {} in {}"
+                                .format(speciesName, file_path))
+                            continue
                         concentrations.append(
                             SpeciesConcentration(
                                 species, concentration))

src/acom_music_box/music_box.py

@@ -499,6 +499,7 @@ def solve(self, output_path=None):
         # runs the simulation at each timestep
 
         while (curr_time <= self.box_model_options.simulation_length):
+            logger.info("curr_time = {}".format(curr_time))
 
             # outputs to output_array if enough time has elapsed
             if (next_output_time <= curr_time):
@@ -516,6 +517,7 @@ def solve(self, output_path=None):
                     next_conditions is not None and next_conditions_time <= curr_time):
 
                 curr_conditions.update_conditions(next_conditions)
+                logger.info("Updatedd conditionss = {}".format(curr_conditions.species_concentrations))
 
                 # iterates next_conditions if there are remaining evolving
                 # conditions
@@ -631,6 +633,8 @@ def readFromUIJsonString(self, data):
         # Set evolving conditions
         self.evolving_conditions = EvolvingConditions.from_UI_JSON(
             data, self.species_list, self.reaction_list)
+
+        return
 
     def readConditionsFromJson(self, path_to_json):
         """
@@ -665,6 +669,51 @@ def readConditionsFromJson(self, path_to_json):
             # Set initial conditions
             self.evolving_conditions = EvolvingConditions.from_config_JSON(
                 path_to_json, data, self.species_list, self.reaction_list)
+
+            # read initial concentrations from CSV
+            initial_concentrations_csv = self.readSetInitialConcentrations(data, path_to_json)
+
+            # append csv values to self.initial_conditions.species_concentrations
+            # CSV values take precedence over JSON values by overwriting them.
+            if (True):
+                for concentration in self.initial_conditions.species_concentrations:
+                    logger.info("concentrationn = {}".format(concentration))
+            self.initial_conditions.species_concentrations.extend(initial_concentrations_csv)
+
+        return
+
+
+    def readSetInitialConcentrations(self, config_JSON, path_to_json):
+        """
+        Retrieves initial concentrations from CSV file and assigns to vars.
+
+        Args:
+            config_JSON = already loaded and parsed.
+            Look here for "initial conditions".
+
+        Returns:
+        """
+        if (not 'initial conditions' in config_JSON):
+            return([])
+        if (len(list(config_JSON['initial conditions'].keys())) == 0):
+            return([])
+
+        initial_conditions_path = os.path.dirname(
+            path_to_json) + "/" + list(config_JSON['initial conditions'].keys())[0]
+        logger.info("initial_conditions_pathh = {}".format(initial_conditions_path))
+        initial_concentrations = EvolvingConditions.read_conditions_from_file(
+            initial_conditions_path, self.species_list, self.reaction_list)
+        logger.info("Initial_concentrationss = {}"
+            .format(initial_concentrations.conditions[0].species_concentrations))
+
+        # caller will assign initial concentrations to the variables
+        specValues = initial_concentrations.conditions[0].species_concentrations
+        if (True):
+            for specValue in specValues:
+                logger.info("Initial {} from CSV".format(specValue))
+
+        return(specValues)
+
 
     def speciesOrdering(self):
         """
@@ -705,18 +754,25 @@ def order_reaction_rates(self, curr_conditions, rate_constant_ordering):
         """
         rate_constants = {}
         for rate in curr_conditions.reaction_rates:
+            if (not rate.reaction):
+                continue
 
+            key = None
             if (rate.reaction.reaction_type == "PHOTOLYSIS"):
                 key = "PHOTO." + rate.reaction.name
             elif (rate.reaction.reaction_type == "FIRST_ORDER_LOSS"):
                 key = "LOSS." + rate.reaction.name
             elif (rate.reaction.reaction_type == "EMISSION"):
                 key = "EMIS." + rate.reaction.name
-            rate_constants[key] = rate.rate
+            logger.info("keyy = {}   rate.ratee = {}".format(key, rate.rate))
+
+            if key:
+                rate_constants[key] = rate.rate
 
-        ordered_rate_constants = len(rate_constants.keys()) * [0.0]
+        ordered_rate_constants = (len(rate_constants.keys()) + 1) * [0.0]   # bogus + 1
         for key, value in rate_constants.items():
             ordered_rate_constants[rate_constant_ordering[key]] = float(value)
+
         return ordered_rate_constants
 
     @classmethod
@@ -732,5 +788,6 @@ def order_species_concentrations(
         ordered_concentrations = len(concentrations.keys()) * [0.0]
 
         for key, value in concentrations.items():
+            logger.info("keyy = {}   valuee = {}".format(key, value))
             ordered_concentrations[species_constant_ordering[key]] = value
         return ordered_concentrations

tests/configs/ts1_config/camp_data/config.json

@@ -0,0 +1,6 @@
+{
+  "camp-files": [
+    "species.json",
+    "reactions.json"
+  ]
+}