def testWolfBug(self):
if IGNORE_TEST:
return
trueParameterDct = {
"J1_n": 4,
"J4_kp": 76411,
"J5_k": 80,
"J6_k": 9.7,
"J9_k": 28,
}
parametersToFit = [
SBstoat.Parameter("J1_n", lower=1, value=1, upper=8), # 4
SBstoat.Parameter("J4_kp", lower=3600, value=36000,
upper=150000), #76411
SBstoat.Parameter("J5_k", lower=10, value=10, upper=160), # 80
SBstoat.Parameter("J6_k", lower=1, value=1, upper=10), # 9.7
SBstoat.Parameter("J9_k", lower=1, value=50, upper=50), # 28
]
ts = NamedTimeseries(csvPath=WOLF_DATA)
methods = []
for optName in ["differential_evolution", "leastsq"]:
methods.append(SBstoat.OptimizerMethod(optName, {cn.MAX_NFEV: 10}))
fitter = ModelFitter(WOLF_MODEL,
ts,
parametersToFit=parametersToFit,
fitterMethods=methods)
fitter.fitModel()
for name in [p.name for p in parametersToFit]:
expected = trueParameterDct[name]
actual = fitter.params.valuesdict()[name]
self.assertLess(np.abs(np.log10(expected) - np.log10(actual)), 1.5)
self.assertTrue(name in fitter.reportFit())
def testFitSuite(self):
if IGNORE_TEST:
return
self._init(numModel=1)
fitter = ModelFitter(self.modelSpecifications[0],
self.datasets[0],
parametersToFit=self.parameterNamesCollection[0])
fitter.fitModel()
self.fitter.fitSuite()
valuesDct1 = fitter.params.valuesdict()
valuesDct2 = self.fitter.params.valuesdict()
for name, value in valuesDct1.items():
self.assertLess(np.abs(valuesDct2[name] - value), 0.5)
def __init__(self,
modelFitters,
modelNames=None,
modelWeights=None,
fitterMethods=None,
numRestart=0,
isParallel=False,
logger=Logger()):
"""
Parameters
----------
modelFitters: list-modelFiter
modelWeights: list-float
how models are weighted in least squares
modelNames: list-str
fitterMethods: list-optimization methods
numRestart: int
number of times the minimization is restarted with random
initial values for parameters to fit.
isParallel: bool
runs each fitter in parallel
logger: Logger
Raises
------
ValueError: len(modelNames) == len(modelFitters)
"""
self.numModel = len(modelFitters)
self.modelWeights = modelWeights
if self.modelWeights is None:
self.modelWeights = np.repeat(1, self.numModel)
self.modelNames = modelNames
if self.modelNames is None:
self.modelNames = [str(v) for v in range(len(modelSpecifications))]
self._numRestart = numRestart
self._isParallel = isParallel
self.logger = logger
# Validation checks
if self.numModel != len(self.modelNames):
msg = "Length of modelNames must be same as number of modelFitters."
raise ValueError(msg)
#
self.fitterDct = {n: f for n, f in zip(modelNames, modelFitters)}
# Construct tha parameters for each model
self.parametersCollection = [f.params for f in self.fitterDct.values()]
self.parameterManager = _ParameterManager(self.modelNames,
self.parametersCollection)
self._fitterMethods = ModelFitter.makeMethods(
fitterMethods, cn.METHOD_FITTER_DEFAULTS)
# Residuals calculations
self.residualsServers = [
ResidualsServer(f, None, None, logger=self.logger)
for f in self.fitterDct.values()
]
self.manager = None
# Results
self.optimizer = None
def testDeserialize(self):
if IGNORE_TEST:
return
fitter = self.getFitter()
fitter.serialize(FILE_SERIALIZE)
deserializedFitter = ModelFitter.deserialize(FILE_SERIALIZE)
self.assertEqual(fitter.modelSpecification,
deserializedFitter.modelSpecification)
self.assertEqual(len(fitter.bootstrapResult.fittedStatistic.meanTS),
len(deserializedFitter.bootstrapResult.fittedStatistic.meanTS))
def testOptimizerMethod(self):
if IGNORE_TEST:
return
METHOD_NAME = 'differential_evolution'
optimizerMethod = ModelFitter.OptimizerMethod(
method=METHOD_NAME,
kwargs={ "popsize": 100, "atol": 0.001})
fitter1 = self._makeMikeModel(fitterMethods=[METHOD_NAME])
fitter2 = self._makeMikeModel(fitterMethods=[optimizerMethod])
self.assertTrue(True) # Smoke test
def reportFit(self):
"""
Parameters
----------
Returns
-------
"""
return ModelFitter.reportTheFit(self.optimizer.minimizerResult,
self.params)
def testWolfBug(self):
if IGNORE_TEST:
return
fullDct = {
#"J1_n": (1, 1, 8), # 4
#"J4_kp": (3600, 36000, 150000), #76411
#"J5_k": (10, 10, 160), # 80
#"J6_k": (1, 1, 10), # 9.7
"J9_k": (1, 50, 50), # 28
}
for parameter in fullDct.keys():
logger = Logger(logLevel=LEVEL_MAX)
logger = Logger()
ts = NamedTimeseries(csvPath=WOLF_DATA)
parameterDct = {parameter: fullDct[parameter]}
fitter = ModelFitter(WOLF_MODEL, ts[0:100],
parameterDct=parameterDct,
logger=logger, fitterMethods=[
"differential_evolution", "leastsq"])
fitter.fitModel()
self.assertTrue("J9_k" in fitter.reportFit())
def evaluate(self, stdResiduals:float=0.1, relError:float=0.1,
endTime:float=10.0, numPoint:int=30,
fractionParameterDeviation:float=0.5,
numIteration=NUM_BOOTSTRAP_ITERATION):
"""
Evaluates model fitting accuracy and bootstrapping for model
Parameters
----------
stdResiduals: Standard deviations of variable used in constructing reiduals
relError: relative error of parameter used in evaluation
endTime: ending time of the simulation
numPoint: number of points in the simulatin
fractionParameterDeviation: fractional amount that the parameter can vary
"""
# Construct synthetic observations
if self.selectedColumns is None:
data = self.roadRunner.simulate(0, endTime, numPoint)
else:
allColumns = list(self.selectedColumns)
if not TIME in allColumns:
allColumns.append(TIME)
data = self.roadRunner.simulate(0, endTime, numPoint, allColumns)
bracketTime = "[%s]" % TIME
if bracketTime in data.colnames:
# Exclude any column named '[time]'
idx = data.colnames.index(bracketTime)
dataArr = np.delete(data, idx, axis=1)
colnames = list(data.colnames)
colnames.remove(bracketTime)
colnames = [s[1:-1] if s != TIME else s for s in colnames]
simTS = NamedTimeseries(array=dataArr, colnames=colnames)
else:
simTS = NamedTimeseries(namedArray=data)
synthesizer = ObservationSynthesizerRandomErrors(
fittedTS=simTS, std=stdResiduals)
observedTS = synthesizer.calculate()
# Construct the parameter ranges
parameterDct = {}
for name in self.parameterValueDct.keys():
lower = self.parameterValueDct[name]*(1 - fractionParameterDeviation)
upper = self.parameterValueDct[name]*(1 + fractionParameterDeviation)
value = np.random.uniform(lower, upper)
parameterDct[name] = (lower, upper, value)
# Create the fitter
fitter = ModelFitter(self.roadRunner, observedTS,
selectedColumns=self.selectedColumns, parameterDct=parameterDct,
**self.kwargs)
msg = "Fitting the parameters %s" % str(self.parameterValueDct.keys())
self.logger.result(msg)
# Evaluate the fit
fitter.fitModel()
self._recordResult(fitter.params, relError, self.fitModelResult)
# Evaluate bootstrap
fitter.bootstrap(numIteration=numIteration)
if fitter.bootstrapResult is not None:
if fitter.bootstrapResult.numSimulation > 0:
self._recordResult(fitter.bootstrapResult.params,
relError, self.bootstrapResult)
def testUpdateValues(self):
if IGNORE_TEST:
return
MULT = 10
parameters = [SBstoat.Parameter(n, lower=l, upper=u, value=v*MULT)
for n, l, u, v in zip(PARAMETER_NAMES, LOWERS, UPPERS, VALUES)]
parametersCollection = [[parameters[0]], [parameters[0], parameters[2]],
[parameters[1]]]
parametersCollection = [ModelFitter.mkParameters(c)
for c in parametersCollection]
for oldParameters, newParameters in zip(PARAMETERS_COLLECTION,
parametersCollection):
self.manager.updateValues(newParameters)
oldValuesDct = oldParameters.valuesdict()
newValuesDct = newParameters.valuesdict()
trues = [oldValuesDct[k]*MULT == newValuesDct[k]
for k in newValuesDct.keys()]
self.assertTrue(all(trues))
def testMakeMethods(self):
if IGNORE_TEST:
return
self._init()
METHOD = "dummy"
def test(methods):
result = ModelFitter.makeMethods(methods, None)
self.assertTrue(isinstance(result, list))
optimizerMethod = result[0]
self.assertEqual(optimizerMethod.method, METHOD)
self.assertTrue(isinstance(optimizerMethod.kwargs, dict))
#
test([METHOD])
test([METHOD, METHOD])
test([_helpers.OptimizerMethod(method=METHOD, kwargs={})])
#
methods = _helpers.OptimizerMethod(method=METHOD, kwargs={"a": 1})
result = ModelFitter.makeMethods([methods, methods], None)
def main(numIteration):
"""
Calculates the time to run iterations of the benchmark.
Parameters
----------
numIteration: int
Returns
-------
float: time in seconds
"""
logger = logs.Logger(logLevel=logs.LEVEL_MAX, logPerformance=IS_TEST)
fitter = ModelFitter(MODEL, BENCHMARK_PATH,
["k1", "k2"], selectedColumns=['S1', 'S3'], isPlot=IS_PLOT,
logger=logger)
fitter.fitModel()
startTime = time.time()
fitter.bootstrap(numIteration=numIteration, reportInterval=numIteration)
elapsedTime = time.time() - startTime
if IS_TEST:
print(fitter.logger.formatPerformanceDF())
fitter.plotFitAll()
return elapsedTime
def mkSuiteFitter(modelSpecifications, datasets, parametersCol,
modelNames=None, modelWeights=None, fitterMethods=None,
numRestart=0, isParallel=False, logger=Logger(), **kwargs):
"""
Constructs a SuiteFitterCore with fitters that have similar
structure.
Parameters
----------
modelSpecifications: list-modelSpecification as in ModelFitter
datasets: list-observedData as in ModelFitter
paramersCol: list-parametersToFit as in ModelFitter
modelNames: list-str
modelWeights: list-float
how models are weighted in least squares
fitterMethods: list-optimization methods
numRestart: int
number of times the minimization is restarted with random
initial values for parameters to fit.
isParallel: bool
run fits in parallel for each fitter
logger: Logger
kwargs: dict
keyword arguments for ModelFitter
Returns
-------
SuiteFitter
"""
modelFitters = []
for modelSpecification, dataset, parametersToFit in \
zip(modelSpecifications, datasets, parametersCol):
modelFitter = ModelFitter(modelSpecification, dataset,
parametersToFit=parametersToFit, logger=logger, **kwargs)
modelFitters.append(modelFitter)
return SuiteFitter(modelFitters, modelNames=modelNames,
modelWeights=modelWeights, fitterMethods=fitterMethods,
numRestart=numRestart, isParallel=isParallel, logger=logger)
def testBootstrapAccuracy(self):
if IGNORE_TEST:
return
model = """
J1: S1 -> S2; k1*S1
J2: S2 -> S3; k2*S2
S1 = 1; S2 = 0; S3 = 0;
k1 = 0; k2 = 0;
"""
columns = ["S1", "S3"]
fitter = ModelFitter(model,
BENCHMARK_PATH, ["k1", "k2"],
selectedColumns=columns,
isPlot=IS_PLOT)
fitter.fitModel()
print(fitter.reportFit())
print(fitter.getParameterMeans())
fitter.bootstrap(numIteration=1000, reportInterval=500)
#calcObservedFunc=ModelFitter.calcObservedTSNormal, std=0.01)
fitter.plotParameterEstimatePairs(['k1', 'k2'], markersize=2)
print("Mean: %s" % str(fitter.getParameterMeans()))
print("Std: %s" % str(fitter.getParameterStds()))
fitter.reportBootstrap()
def test(methods):
result = ModelFitter.makeMethods(methods, None)
self.assertTrue(isinstance(result, list))
optimizerMethod = result[0]
self.assertEqual(optimizerMethod.method, METHOD)
self.assertTrue(isinstance(optimizerMethod.kwargs, dict))
IGNORE_TEST = False
IS_PLOT = False
NAME = "parameter"
LOWER = 1
UPPER = 11
VALUE = 5
MODEL_NAMES = ["W", "X", "Y", "Z"]
PARAMETER_NAMES = ["A", "B", "C"]
LOWERS = [10, 20, 30]
UPPERS = [100, 200, 300]
VALUES = [15, 25, 35]
PARAMETERS = [SBstoat.Parameter(n, lower=l, upper=u, value=v)
for n, l, u, v in zip(PARAMETER_NAMES, LOWERS, UPPERS, VALUES)]
PARAMETERS_COLLECTION = [[PARAMETERS[0]], [PARAMETERS[0], PARAMETERS[2]],
[PARAMETERS[1]]]
PARAMETERS_COLLECTION = [ModelFitter.mkParameters(c)
for c in PARAMETERS_COLLECTION]
METHODS = [SBstoat.OptimizerMethod("differential_evolution", {cn.MAX_NFEV: 100})]
METHODS = [SBstoat.OptimizerMethod("leastsq", {cn.MAX_NFEV: 100})]
def mkRepeatedList(list, repeat):
return [list for _ in range(repeat)]
################ TEST CLASSES #############
class TestParameter(unittest.TestCase):
def setUp(self):
self.parameter = _Parameter(NAME, lower=LOWER,
SproutyFunc: -> Spry2; HillTime(V_0, K_0, n_0, t)
// Species IVs
Spry2 = 0;
// Parameter values
V_0 = 19.9059673;
K_0 = 10153.3568;
n_0 = 2.52290790;
t := time
end
''')
# sim = model.simulate(0, 7200, 7201)
# model.plot()
# quit()
fitter = ModelFitter(model,
"spry2_2a.txt", ["V_0", "K_0", "n_0"],
fitterMethods='differential_evolution',
parameterDct={
"V_0": (10, 20, 40),
"K_0": (1800, 6000, 20000),
"n_0": (1, 2, 12)
})
fitter.fitModel()
print(fitter.reportFit())
# time in days since volunteer exposure
# each line in the array is an individual volunteer
#SARS_CoV2_sputum.csv and SARS_CoV2_nasal.csv
# SARS-CoV-2 data - 9 patients,
# for each patient - viral loads from lungs (sputum) and from nasal cavity (swab)
# viral levels in log10(RNA copies / ml sputum), ...
# respectively log10(RNA copies / nasal swab)
# time in days since symptoms onset
# corresponding lines in the two arrays belong to an individual patient
#SARS.csv
# SARS data recorded from 12 patients;
# included them just for comparison, probably too few datapoints for model inference
# viral levels in log10(RNA copies / ml of nasopharingeal aspirate)
# time - only three samples per patient, at 5, 10 and 15 days post symptoms onset
# Fit parameters to ts1
from SBstoat.modelFitter import ModelFitter
fitter = ModelFitter(ANTIMONY_MODEL, "Influenza-1.txt",
["beta", "kappa", "delta", "p", "c"])
fitter.fitModel()
print(fitter.reportFit())
fitter.plotFitAll(numRow=2, numCol=2)
fitter.plotResiduals(numRow=2, numCol=2)
# Get estimates of parameters
fitter.bootstrap(numIteration=2000, reportInterval=500)
print(fitter.getFittedParameterStds())
Kms_2 = 1;
Kmp_2 = 1;
wi1_2 = 1;
wi2_2 = 1;
wi3_2 = 1;
ms_2 = 1;
mp_2 = 1;
v_3 = 1;
kf_3 = 1;
kr_3 = 1;
Kms_3 = 1;
Kmp_3 = 1;
ms_3 = 1;
mp_3 = 1;
end
''')
#model = te.loadSBMLModel("modular_EGFR_current_128.xml")
fitter = ModelFitter(model, "StoatSynC.exp", [
"v_0", "ra_0", "kf_0", "kr_0", "Kma_0", "Kms_0", "Kmp_0", "wa_0", "ms_0",
"mp_0", "v_1", "ri_1", "kf_1", "kr_1", "Kmi_1", "Kms_1", "Kmp_1", "wi_1",
"ms_1", "mp_1", "v_2", "ri1_2", "ri2_2", "ri3_2", "kf_2", "kr_2", "Kmi1_2",
"Kmi2_2", "Kmi3_2", "Kms_2", "Kmp_2", "wi1_2", "wi2_2", "wi3_2", "ms_2",
"mp_2", "v_3", "kf_3", "kr_3", "Kms_3", "Kmp_3", "ms_3", "mp_3"
])
fitter.fitModel()
print(fitter.reportFit())
def __init__(self,
modelSpecification,
dataSources,
dirStudyPath=None,
instanceNames=None,
logger=Logger(),
useSerialized=True,
doSerialize=True,
isPlot=True,
**kwargs):
"""
Parameters
---------
modelSpecification: ExtendedRoadRunner/str
roadrunner model or antimony model
dataSources: list-NamedTimeseries/list-str or dict of either
str: path to CSV file
dirStudyPath: str
Path to the output directory containing the serialized fitters
for the study.
instanceNames: list-str
Names of study instances corresponds to the list of dataSources
useSerialized: bool
Use the serialization of each ModelFitter, if it exists
doSerialized: bool
Serialize each ModelFitter
isPlot: bool
Do plots
kwargs: dict
arguments passed to ModelFitter
"""
self.dirStudyPath = dirStudyPath # Path to the directory serialized ModelFitter
if self.dirStudyPath is None:
length = len(inspect.stack())
absPath = os.path.abspath((inspect.stack()[length - 1])[1])
dirCaller = os.path.dirname(absPath)
self.dirStudyPath = os.path.join(dirCaller, DIR_NAME)
self.isPlot = isPlot
self.doSerialize = doSerialize
self.useSerialized = useSerialized
self.instanceNames, self.dataSourceDct = self._mkInstanceData(
instanceNames, dataSources)
self.fitterPathDct = {
} # Path to serialized fitters; key is instanceName
self.fitterDct = {} # Fitters: key is instanceName
self.logger = logger
# Ensure that the directory exists
if not os.path.isdir(self.dirStudyPath):
os.makedirs(self.dirStudyPath)
# Construct the fitters
for name, dataSource in self.dataSourceDct.items():
filePath = self._getSerializePath(name)
self.fitterPathDct[name] = filePath
if os.path.isfile(filePath) and useSerialized:
self.fitterDct[name] = ModelFitter.deserialize(filePath)
else:
self.fitterDct[name] = ModelFitter(modelSpecification,
dataSource,
logger=self.logger,
isPlot=self.isPlot,
**kwargs)
self._serializeFitter(name)
@author: hsauro
@author: joseph-hellerstein
"""
import SBstoat
from SBstoat.modelFitter import ModelFitter
from tests import _testHelpers as th
import matplotlib
import os
import unittest
IGNORE_TEST = False
IS_PLOT = False
TIMESERIES = th.getTimeseries()
optimizerMethod = ModelFitter.OptimizerMethod(SBstoat.METHOD_LEASTSQ,
kwargs={"max_nfev": 100})
FITTER = th.getFitter(
cls=ModelFitter,
isPlot=IS_PLOT,
fitterMethods=[optimizerMethod],
bootstrapMethods=[optimizerMethod],
)
FITTER.fitModel()
FITTER.bootstrap(numIteration=10)
ANTIMONY_MODEL_BENCHMARK = """
# Reactions
J1: S1 -> S2; k1*S1
J2: S2 -> S3; k2*S2
# Species initializations
S1 = 10; S2 = 0;
k1 = 1; k2 = 2
def _makeMikeModel(self, **kwargs):
"""Makes a model from Mike's data."""
model = te.loada('''
function Fi(v, ri, kf, kr, i, s, p, Kmi, Kms, Kmp, wi, ms, mp)
((ri+(1-ri)*(1/(1+i/Kmi)))^wi)*(kf*(s/Kms)^ms-kr*(p/Kmp)^mp)/((1+(s/Kms))^ms+(1+(p/Kmp))^mp-1)
end
function F0(v, kf, kr, s, p, Kms, Kmp, ms, mp)
(kf*(s/Kms)^ms-kr*(p/Kmp)^mp)/((1+(s/Kms))^ms+(1+(p/Kmp))^mp-1)
end
function Fa(v, ra, kf, kr, a, s, p, Kma, Kms, Kmp, wa, ms, mp)
((ra+(1-ra)*((a/Kma)/(1+a/Kma)))^wa)*(kf*(s/Kms)^ms-kr*(p/Kmp)^mp)/((1+(s/Kms))^ms+(1+(p/Kmp))^mp-1)
end
function Fiii(v, ri1, ri2, ri3, kf, kr, i1, i2, i3, s, p, Kmi1, Kmi2, Kmi3, Kms, Kmp, wi1, wi2, wi3, ms, mp)
((ri1+(1-ri1)*(1/(1+i1/Kmi1)))^wi1) * ((ri2+(1-ri2)*(1/(1+i2/Kmi2)))^wi2) * ((ri3+(1-ri3)*(1/(1+i3/Kmi3)))^wi3) * (kf*(s/Kms)^ms-kr*(p/Kmp)^mp)/((1+(s/Kms))^ms+(1+(p/Kmp))^mp-1)
end
model modular_EGFR_current_128()
// Reactions
FreeLigand: -> L; Fa(v_0, ra_0, kf_0, kr_0, Lp, E, L, Kma_0, Kms_0, Kmp_0, wa_0, ms_0, mp_0);
Phosphotyrosine: -> P; Fi(v_1, ri_1, kf_1, kr_1, Mig6, L, P, Kmi_1, Kms_1, Kmp_1, wi_1, ms_1, mp_1);
Ras: -> R; Fiii(v_2, ri1_2, ri2_2, ri3_2, kf_2, kr_2, Spry2, P, E, P, R, Kmi1_2, Kmi2_2, Kmi3_2, Kms_2, Kmp_2, wi1_2, wi2_2, wi3_2, ms_2, mp_2);
Erk: -> E; F0(v_3, kf_3, kr_3, R, E, Kms_3, Kmp_3, ms_3, mp_3);
// Species IVs
Lp = 100;
E = 0;
L = 1000;
Mig6 = 100;
P = 0;
Spry2 = 10000;
R = 0;
// Parameter values
v_0 = 1;
ra_0 = 1;
kf_0 = 1;
kr_0 = 1;
Kma_0 = 1;
Kms_0 = 1;
Kmp_0 = 1;
wa_0 = 1;
ms_0 = 1;
mp_0 = 1;
v_1 = 1;
ri_1 = 1;
kf_1 = 1;
kr_1 = 1;
Kmi_1 = 1;
Kms_1 = 1;
Kmp_1 = 1;
wi_1 = 1;
ms_1 = 1;
mp_1 = 1;
v_2 = 1;
ri1_2 = 1;
ri2_2 = 1;
ri3_2 = 1;
kf_2 = 1;
kr_2 = 1;
Kmi1_2 = 1;
Kmi2_2 = 1;
Kmi3_2 = 1;
Kms_2 = 1;
Kmp_2 = 1;
wi1_2 = 1;
wi2_2 = 1;
wi3_2 = 1;
ms_2 = 1;
mp_2 = 1;
v_3 = 1;
kf_3 = 1;
kr_3 = 1;
Kms_3 = 1;
Kmp_3 = 1;
ms_3 = 1;
mp_3 = 1;
end
''')
observedPath = os.path.join(DIR, "mike_bug.csv")
fitter = ModelFitter(model, observedPath, [
#"v_0", "ra_0", "kf_0", "kr_0", "Kma_0", "Kms_0", "Kmp_0", "wa_0", "ms_0",
#"mp_0", "v_1", "ri_1", "kf_1", "kr_1", "Kmi_1", "Kms_1", "Kmp_1", "wi_1",
#"ms_1", "mp_1", "v_2", "ri1_2", "ri2_2", "ri3_2", "kf_2", "kr_2",
"Kmi1_2", "Kmi2_2", "Kmi3_2", "Kms_2", "Kmp_2", "wi1_2", "wi2_2", "wi3_2",
"ms_2", "mp_2", "v_3", "kf_3", "kr_3", "Kms_3", "Kmp_3", "ms_3", "mp_3"],
**kwargs)
fitter.fitModel()
return fitter
