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feat!: logs multiple dipoles better maybe
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Deepak Mallubhotla 2022-04-30 18:49:48 -05:00
parent 0caad05e3c
commit ae8977bb1e
Signed by: deepak
GPG Key ID: BEBAEBF28083E022
1 changed files with 33 additions and 7 deletions
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40
deepdog/bayes_run_simulpairs.py
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@ -119,6 +119,13 @@ class BayesRunSimulPairs:
self.models = [mod for (_, mod) in models_with_names] self.models = [mod for (_, mod) in models_with_names]
self.model_names = [name for (name, _) in models_with_names] self.model_names = [name for (name, _) in models_with_names]
self.actual_model = actual_model 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.model_count = len(self.models)
self.monte_carlo_count = monte_carlo_count self.monte_carlo_count = monte_carlo_count
self.monte_carlo_cycles = monte_carlo_cycles self.monte_carlo_cycles = monte_carlo_cycles
@ -135,7 +142,16 @@ class BayesRunSimulPairs:
self.pairs_high_error = self.high_error self.pairs_high_error = self.high_error
else: else:
self.pairs_high_error = pairs_high_error self.pairs_high_error = pairs_high_error
self.csv_fields = ["dipole_moment", "dipole_location", "dipole_frequency"]
self.csv_fields = []
for i in range(self.n):
self.csv_fields.extend(
[
f"dipole_moment_{i+1}",
"dipole_location_{i+1}",
"dipole_frequency_{i+1}",
]
)
self.compensate_zeros = True self.compensate_zeros = True
self.chunksize = chunksize self.chunksize = chunksize
for name in self.model_names: for name in self.model_names:
@ -265,15 +281,25 @@ class BayesRunSimulPairs:
_logger.debug("Done, constructing output now") _logger.debug("Done, constructing output now")
row_pairs = { row_pairs = {
"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,
} }
row_no_pairs = { row_no_pairs = {
"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,
} }
row_pairs = {}
row_no_pairs = {}
for i in range(1, self.n):
row_pairs[f"dipole_moment_{i+1}"] = actual_dipoles.dipoles[i].p
row_pairs[f"dipole_location_{i+1}"] = actual_dipoles.dipoles[i].s
row_pairs[f"dipole_frequency_{i+1}"] = actual_dipoles.dipoles[i].w
row_no_pairs[f"dipole_moment_{i+1}"] = actual_dipoles.dipoles[i].p
row_no_pairs[f"dipole_location_{i+1}"] = actual_dipoles.dipoles[i].s
row_no_pairs[f"dipole_frequency_{i+1}"] = actual_dipoles.dipoles[i].w
successes_pairs: List[float] = [] successes_pairs: List[float] = []
successes_no_pairs: List[float] = [] successes_no_pairs: List[float] = []
counts: List[int] = [] counts: List[int] = []