feat!: bayes run now handles multidipoles with changes to output file format etc.

deepdog/bayes_run.py

@@ -23,9 +23,11 @@ _logger = logging.getLogger(__name__)
 
 
 def get_a_result(input) -> int:
-	model, dot_inputs, lows, highs, monte_carlo_count, max_frequency = input
+	model, dot_inputs, lows, highs, monte_carlo_count, max_frequency, seed = input
-	sample_dipoles = model.get_model().get_n_single_dipoles(
+
-		monte_carlo_count, max_frequency
+	rng = numpy.random.default_rng(seed)
+	sample_dipoles = model.get_monte_carlo_dipole_inputs(
+		monte_carlo_count, max_frequency, rng_to_use=rng
 	)
 	vals = pdme.util.fast_v_calc.fast_vs_for_dipoles(dot_inputs, sample_dipoles)
 	return numpy.count_nonzero(pdme.util.fast_v_calc.between(vals, lows, highs))
@@ -88,8 +90,6 @@ class BayesRun:
 		run_count: int = 100,
 		low_error: float = 0.9,
 		high_error: float = 1.1,
-		pairs_high_error=None,
-		pairs_low_error=None,
 		monte_carlo_count: int = 10000,
 		monte_carlo_cycles: int = 10,
 		target_success: int = 100,
@@ -97,7 +97,6 @@ class BayesRun:
 		max_frequency: float = 20,
 		end_threshold: float = None,
 		chunksize: int = CHUNKSIZE,
-		use_pairs: bool = False,
 	) -> None:
 		self.dot_inputs = pdme.inputs.inputs_with_frequency_range(
 			dot_positions, frequency_range
@@ -106,18 +105,16 @@ class BayesRun:
 			self.dot_inputs
 		)
 
-		self.use_pairs = use_pairs
-
-		self.dot_pair_inputs = pdme.inputs.input_pairs_with_frequency_range(
-			dot_positions, frequency_range
-		)
-		self.dot_pair_inputs_array = (
-			pdme.measurement.input_types.dot_pair_inputs_to_array(self.dot_pair_inputs)
-		)
-
 		self.models = [model for (_, model) in models_with_names]
 		self.model_names = [name for (name, _) in models_with_names]
 		self.actual_model = actual_model
+
+		self.n: int
+		try:
+			self.n = self.actual_model.n  # type: ignore
+		except AttributeError:
+			self.n = 1
+
 		self.model_count = len(self.models)
 		self.monte_carlo_count = monte_carlo_count
 		self.monte_carlo_cycles = monte_carlo_cycles
@@ -126,15 +123,16 @@ class BayesRun:
 		self.run_count = run_count
 		self.low_error = low_error
 		self.high_error = high_error
-		if pairs_low_error is None:
+
-			self.pairs_low_error = self.low_error
+		self.csv_fields = []
-		else:
+		for i in range(self.n):
-			self.pairs_low_error = pairs_low_error
+			self.csv_fields.extend(
-		if pairs_high_error is None:
+				[
-			self.pairs_high_error = self.high_error
+					f"dipole_moment_{i+1}",
-		else:
+					f"dipole_location_{i+1}",
-			self.pairs_high_error = pairs_high_error
+					f"dipole_frequency_{i+1}",
-		self.csv_fields = ["dipole_moment", "dipole_location", "dipole_frequency"]
+				]
+			)
 		self.compensate_zeros = True
 		self.chunksize = chunksize
 		for name in self.model_names:
@@ -143,10 +141,7 @@ class BayesRun:
 		self.probabilities = [1 / self.model_count] * self.model_count
 
 		timestamp = datetime.datetime.now().strftime("%Y%m%d-%H%M%S")
-		if self.use_pairs:
+		self.filename = f"{timestamp}-{filename_slug}.bayesrun.csv"
-			self.filename = f"{timestamp}-{filename_slug}.altbayes.pairs.csv"
-		else:
-			self.filename = f"{timestamp}-{filename_slug}.altbayes.csv"
 		self.max_frequency = max_frequency
 
 		if end_threshold is not None:
@@ -179,29 +174,17 @@ class BayesRun:
 				dots
 			)
 
-			pair_lows, pair_highs = (None, None)
-			if self.use_pairs:
-				pair_measurements = (
-					actual_dipoles.get_percent_range_dot_pair_measurements(
-						self.dot_pair_inputs,
-						self.pairs_low_error,
-						self.pairs_high_error,
-					)
-				)
-				(
-					pair_lows,
-					pair_highs,
-				) = pdme.measurement.input_types.dot_range_measurements_low_high_arrays(
-					pair_measurements
-				)
-
 			_logger.info(f"Going to work on dipole at {actual_dipoles.dipoles}")
 
+			# define a new seed sequence for each run
+			seed_sequence = numpy.random.SeedSequence(run)
+
 			results = []
 			_logger.debug("Going to iterate over models now")
 			for model_count, model in enumerate(self.models):
 				_logger.debug(f"Doing model #{model_count}")
-				with multiprocessing.Pool(multiprocessing.cpu_count() - 1 or 1) as pool:
+				core_count = multiprocessing.cpu_count() - 1 or 1
+				with multiprocessing.Pool(core_count) as pool:
 					cycle_count = 0
 					cycle_success = 0
 					cycles = 0
@@ -212,28 +195,12 @@ class BayesRun:
 						cycles += 1
 						current_success = 0
 						cycle_count += self.monte_carlo_count * self.monte_carlo_cycles
-						if self.use_pairs:
+
-							current_success = sum(
+						# generate a seed from the sequence for each core.
-								pool.imap_unordered(
+						# note this needs to be inside the loop for monte carlo cycle steps!
-									get_a_result_using_pairs,
+						# that way we get more stuff.
-									[
+						seeds = seed_sequence.spawn(self.monte_carlo_cycles)
-										(
+
-											model,
-											self.dot_inputs_array,
-											self.dot_pair_inputs_array,
-											lows,
-											highs,
-											pair_lows,
-											pair_highs,
-											self.monte_carlo_count,
-											self.max_frequency,
-										)
-									]
-									* self.monte_carlo_cycles,
-									self.chunksize,
-								)
-							)
-						else:
 						current_success = sum(
 							pool.imap_unordered(
 								get_a_result,
@@ -245,9 +212,10 @@ class BayesRun:
 										highs,
 										self.monte_carlo_count,
 										self.max_frequency,
+										seed,
 									)
-									]
+									for seed in seeds
-									* self.monte_carlo_cycles,
+								],
 								self.chunksize,
 							)
 						)
@@ -257,10 +225,20 @@ class BayesRun:
 
 			_logger.debug("Done, constructing output now")
 			row = {
-				"dipole_moment": actual_dipoles.dipoles[0].p,
+				"dipole_moment_1": actual_dipoles.dipoles[0].p,
-				"dipole_location": actual_dipoles.dipoles[0].s,
+				"dipole_location_1": actual_dipoles.dipoles[0].s,
-				"dipole_frequency": actual_dipoles.dipoles[0].w,
+				"dipole_frequency_1": actual_dipoles.dipoles[0].w,
 			}
+			for i in range(1, self.n):
+				try:
+					current_dipoles = actual_dipoles.dipoles[i]
+					row[f"dipole_moment_{i+1}"] = current_dipoles.p
+					row[f"dipole_location_{i+1}"] = current_dipoles.s
+					row[f"dipole_frequency_{i+1}"] = current_dipoles.w
+				except IndexError:
+					_logger.info(f"Not writing anymore, saw end after {i}")
+					break
+
 			successes: List[float] = []
 			counts: List[int] = []
 			for model_index, (name, (count, result)) in enumerate(