diff --git a/bayesitc/experiments.py b/bayesitc/experiments.py index 03daf5e0..fc2f00af 100644 --- a/bayesitc/experiments.py +++ b/bayesitc/experiments.py @@ -328,7 +328,7 @@ def _parse_heats(heats_file, unit): assert isinstance(heats_file, str) # Need python engine for skip_footer - dataframe = pd.read_table(heats_file, skip_footer=1, engine='python', sep='\s+', header=0) + dataframe = pd.read_table(heats_file, skipfooter=1, engine='python', sep='\s+', header=0) heats = numpy.array(dataframe['DH']) return Quantity(heats, unit) @@ -575,10 +575,15 @@ def _plot_gaussian_baseline(self, full_x, full_y, sigma, x, y, y_pred): figure = Figure() canvas = FigureCanvas(figure) - axes = figure.add_subplot(1, 1, 1, axisbg='whitesmoke') + try: + # old API + axes = figure.add_subplot(1, 1, 1, axisbg='whitesmoke') + except AttributeError: + # new API + axes = figure.add_subplot(1, 1, 1, facecolor='whitesmoke') # Adds a 95% confidence interval to the plot - ExperimentMicroCal._plot_confidence_interval(axes, full_x, sigma, y_pred) + #ExperimentMicroCal._plot_confidence_interval(axes, full_x, sigma, y_pred) # DEBUG: Fix this # Entire set of data axes.plot(full_x, full_y, 'o', markersize=2, lw=1, color='deepskyblue', alpha=.5, label='Raw data') # Points for fit @@ -615,7 +620,12 @@ def _plot_baseline_subtracted(self, x, y, raw=True, baseline=True): figure = Figure() canvas = FigureCanvas(figure) - axes1 = figure.add_subplot(1, 1, 1, axisbg='whitesmoke') + try: + # old API + axes1 = figure.add_subplot(1, 1, 1, axisbg='whitesmoke') + except AttributeError: + # new API + axes1 = figure.add_subplot(1, 1, 1, facecolor='whitesmoke') # Points for fit axes1.plot(x, y, 'o', color='deepskyblue', markersize=2, alpha=1, label='Baseline-subtracted data') @@ -690,18 +700,32 @@ def fit_gaussian_process_baseline(self, fit_fraction=0.2, theta0=5.0, nugget=1.0 full_y = numpy.array(self.differential_power).T y = numpy.array(y).T - # TODO look into GaussianProcessRegressor http://bit.ly/2kpUs0b - # current API will be deprecated as of scikit learn 0.8 - gp = gaussian_process.GaussianProcess(regr='quadratic', - corr='squared_exponential', - theta0=theta0, - nugget=nugget, - random_start=100) - - # Fit only based on the reduced set of the data - gp.fit(x, y) - y_pred, mean_squared_error = gp.predict(full_x, eval_MSE=True) - sigma = numpy.sqrt(mean_squared_error) + try: + # current API will be deprecated as of scikit learn 0.8 + gp = gaussian_process.GaussianProcess(regr='quadratic', + corr='squared_exponential', + theta0=theta0, + nugget=nugget, + random_start=100) + # Fit only based on the reduced set of the data + gp.fit(x, y) + y_pred, mean_squared_error = gp.predict(full_x, eval_MSE=True) + sigma = numpy.sqrt(mean_squared_error) + except AttributeError: + # newer scikit-learn + kernel = gaussian_process.kernels.RBF(length_scale=theta0) + #from sklearn.gaussian_process.kernels import ConstantKernel, RBF + #kernel = y.std() * RBF(length_scale=theta0) + #gp = gaussian_process.GaussianProcessRegressor(kernel=kernel, + # alpha=nugget*1e-6, + # n_restarts_optimizer=100) + gp = gaussian_process.GaussianProcessRegressor(kernel=kernel, + alpha=1e-3 * y.std(), + n_restarts_optimizer=100) + # Fit only based on the reduced set of the data + gp.fit(x, y) + y_pred, mean_squared_error = gp.predict(full_x, return_std=True) + sigma = numpy.sqrt(mean_squared_error) self.baseline_power = Quantity(y_pred, 'microcalories per second') self.baseline_fit_data = {'x': full_x, 'y': y_pred, 'indices': fit_indices} diff --git a/bayesitc/report.py b/bayesitc/report.py index e6261695..1a76ae02 100644 --- a/bayesitc/report.py +++ b/bayesitc/report.py @@ -183,20 +183,29 @@ def plot_experiment(name, experiment): pylab.subplot(411) # plot baseline fit - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API pylab.plot(experiment.filter_period_end_time / ureg.second, experiment.baseline_power / (ureg.microcalorie/ureg.second), 'g-') # plot baseline fit # differential power pylab.plot(experiment.filter_period_end_time / ureg.second, experiment.differential_power / (ureg.microcalorie/ureg.second), 'k.', markersize=1) # plot red vertical line to mark injection times - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API [xmin, xmax, ymin, ymax] = pylab.axis() for injection in experiment.injections: last_index = injection.first_index # timepoint at start of syringe injection t = experiment.filter_period_end_time[last_index] / ureg.second pylab.plot([t, t], [ymin, ymax], 'r-') - pylab.hold(False) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API xlabel = pylab.xlabel('time / s') xlabel.set_fontsize(fontsize) ylabel = pylab.ylabel('differential power / ucal/s') @@ -214,7 +223,10 @@ def plot_experiment(name, experiment): # Plot enthalpogram. pylab.subplot(412) - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API for injection in experiment.injections: # determine initial and final samples for injection i first_index = injection.first_index # index of timepoint for first filtered differential power measurement @@ -229,14 +241,20 @@ def plot_experiment(name, experiment): # adjust axes to match first plot [xmin_new, xmax_new, ymin, ymax] = pylab.axis() pylab.axis([xmin, xmax, ymin, ymax]) - pylab.hold(False) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API #pylab.title('evolved heat per injection') xlabel = pylab.xlabel('time / s') xlabel.set_fontsize(fontsize) ylabel = pylab.ylabel('evolved heat / ucal') ylabel.set_fontsize(fontsize) # plot zero - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API pylab.plot(experiment.filter_period_end_time / ureg.second, 0.0*experiment.filter_period_end_time / (ureg.microcalorie/ureg.second), 'g-') # plot zero line @@ -248,12 +266,18 @@ def plot_experiment(name, experiment): # Plot cell temperature. pylab.subplot(413) - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API pylab.plot(experiment.filter_period_end_time / ureg.second, experiment.cell_temperature/ureg.kelvin - 273.15, 'r.', markersize=1) # adjust axes to match first plot [xmin_new, xmax_new, ymin, ymax] = pylab.axis() pylab.axis([xmin, xmax, ymin, ymax]) - pylab.hold(False) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API #pylab.title('evolved heat per injection') xlabel = pylab.xlabel('time / s') xlabel.set_fontsize(fontsize) @@ -268,12 +292,18 @@ def plot_experiment(name, experiment): # Plot adiabatic jacket temperature. pylab.subplot(414) - pylab.hold(True) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API pylab.plot(experiment.filter_period_end_time / ureg.second, experiment.jacket_temperature/ureg.kelvin - 273.15, 'b.', markersize=1) # adjust axes to match first plot [xmin_new, xmax_new, ymin, ymax] = pylab.axis() pylab.axis([xmin, xmax, ymin, ymax]) - pylab.hold(False) + try: + pylab.hold(True) # old API + except AttributeError: + pass # new API #pylab.title('evolved heat per injection') xlabel = pylab.xlabel('time / s') xlabel.set_fontsize(fontsize) diff --git a/data/CAII-CBS/PEAQ-Auto/20191028/20191018a1.itc b/data/CAII-CBS/PEAQ-Auto/20191028/20191018a1.itc new file mode 100644 index 00000000..061ea877 --- /dev/null +++ b/data/CAII-CBS/PEAQ-Auto/20191028/20191018a1.itc @@ -0,0 +1,853 @@ +$ITC +$ 5 +$NOT +$ 25 +$ 60 +$ 1000 +$ 5 +$ 2 +$ADCGainCode: 0 +$False,True,True +$ 7.5 , 15.01 , 150 , 5 +$ 7.5 , 15 , 150 , 5 +$ 7.5 , 15 , 150 , 5 +$ 7.5 , 15 , 150 , 5 +$ 7.5 , 15 , 150 , 5 +# 0 +# 0 +# 0 +# 0.2037 +# 25 +# 3.998 +# 7.61 +# 1 +?initial cleaning water titration&@&@plates clean.setup +% MICROCALITC_MAL1175839 +% 0.2037 +% 3.998 +%-0.556892 , 29.64046 +%-0.244037 , 29.41173 +% 0.8333333 +% 167750 , 167740 +% 0.25 , 81 +%-0.011655 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+1561.00,4.39356,25.050321,0.000493,24.975271,0.5396,0.375,4.39277,4.39277 diff --git a/data/CAII-CBS/PEAQ-Auto/20191028/README.md b/data/CAII-CBS/PEAQ-Auto/20191028/README.md new file mode 100644 index 00000000..f7a558bc --- /dev/null +++ b/data/CAII-CBS/PEAQ-Auto/20191028/README.md @@ -0,0 +1,18 @@ +# PEAQ ITC Auto experiments with CBS:CAII + +## Manifest +* `caii.xlsx` - experiment control spreadsheet +* `*.gwl` - Tecan EVO worklists (aLiHa was used) +* `*.itc` - see `caii.xlsx` for experiment descriptions + +## Analyzing + +To analyze +```bash +python ../../../../scripts/bayesitc_util.py -v 20191018a1.itc +``` +for each file `20191018a1.itc`, `20191018a2.itc`, ... + +## Experimental protocol + +Google docs: https://docs.google.com/document/d/1mMPUZvQ5xYLpzJLtjeV2R0A4-7vSh8sFXAjsLeMAGoE/edit diff --git a/data/CAII-CBS/PEAQ-Auto/20191028/caii-LiHa.gwl b/data/CAII-CBS/PEAQ-Auto/20191028/caii-LiHa.gwl new file mode 100644 index 00000000..e8018fee --- /dev/null +++ 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a/data/CAII-CBS/PEAQ-Auto/20191028/caii.xlsx b/data/CAII-CBS/PEAQ-Auto/20191028/caii.xlsx new file mode 100644 index 00000000..f26fdd5b Binary files /dev/null and b/data/CAII-CBS/PEAQ-Auto/20191028/caii.xlsx differ diff --git a/data/CAII-CBS/PEAQ-Auto/README.md b/data/CAII-CBS/PEAQ-Auto/README.md new file mode 100644 index 00000000..dbbca727 --- /dev/null +++ b/data/CAII-CBS/PEAQ-Auto/README.md @@ -0,0 +1,5 @@ +# Experiments with Malvern/MicroCal PEAQ Auto + +## Manifest + +* `20191029/` - failed experiments that did not show evolved heat diff --git a/data/CAII-CBS/README b/data/CAII-CBS/README deleted file mode 100644 index 73806554..00000000 --- a/data/CAII-CBS/README +++ /dev/null @@ -1,8 +0,0 @@ -Titraion of carboxybenzenesulfonamide (CBS) into carbonic anhydrase II (CAII) - -These experiments follow the control experiment performed in Myszka et al. ABRF MIRG'02. - -MANIFEST - -CAII-40uM/ - first attempt with 40 uM [CAII] (04/27/11) -CAII-10uM/ - second attempt with 10 uM [CAII] (05/06/11) \ No newline at end of file diff --git a/data/CAII-CBS/README.md b/data/CAII-CBS/README.md new file mode 100644 index 00000000..368805e0 --- /dev/null +++ b/data/CAII-CBS/README.md @@ -0,0 +1,9 @@ +# Titration of carboxybenzenesulfonamide (CBS) into carbonic anhydrase II (CAII) + +These experiments follow the control experiment performed in Myszka et al. 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+2356.00,4.95947,25.058999,0.000466,24.974790,-2.0270,0.252,4.95952,4.95952 +2357.00,4.95942,25.059056,0.000469,24.974832,-2.0270,0.252,4.95964,4.95964 +2358.00,4.95938,25.059072,0.000465,24.974906,-2.0270,0.252,4.95992,4.95992 +2359.00,4.95947,25.059115,0.000469,24.974959,-2.0271,0.252,4.95969,4.95969 +2360.00,4.95939,25.059139,0.000472,24.974988,-2.0271,0.252,4.95842,4.95842 +2361.00,4.95911,25.059152,0.000478,24.975007,-2.0271,0.252,4.95755,4.95755 diff --git a/data/PHIPA/2020-01-09-PHIPA-HRG26-HRG10/Setup/experiments-2020-01-0708.csv b/data/PHIPA/2020-01-09-PHIPA-HRG26-HRG10/Setup/experiments-2020-01-0708.csv new file mode 100644 index 00000000..b058c32b --- /dev/null +++ b/data/PHIPA/2020-01-09-PHIPA-HRG26-HRG10/Setup/experiments-2020-01-0708.csv @@ -0,0 +1,54 @@ +DataFile,SampleName,SamplePrepMethod,ItcMethod,AnalysisMethod,CellConcentration,PipetteConcentration,CellSource,PipetteSource,PreRinseSource,SaveSampleDestination +20200107a1.itc,initial cleaning water titration,Plates Clean.setup,ChoderaWaterWater.inj,Control,0,0,"Plate1, A1","Plate1, B1",,"Plate1, A1" +20200107a2.itc,water into water,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate1, C1","Plate1, D1",,"Plate1, C1" +20200107a3.itc,buffer into buffer,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate1, E1","Plate1, F1",,"Plate1, E1" +20200107a4.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.08,0,"Plate1, G1","Plate1, H1",,"Plate1, G1" +20200107a5.itc,titration of Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,13.20906196,"Plate1, A2","Plate1, B2",,"Plate1, A2" +20200107a6.itc,titration of Compound 26 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.08,13.20906196,"Plate1, C2","Plate1, D2",,"Plate1, C2" +20200107a7.itc,HDR Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,13.20906196,"Plate1, E2","Plate1, F2",,"Plate1, E2" +20200107a8.itc,HDR Compound 26 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.08,13.20906196,"Plate1, G2","Plate1, H2",,"Plate1, G2" +20200107a9.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.04,0,"Plate1, A3","Plate1, B3",,"Plate1, A3" +20200107a10.itc,titration of Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,11.66080838,"Plate1, C3","Plate1, D3",,"Plate1, C3" +20200107a11.itc,titration of Compound 26 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.04,11.66080838,"Plate1, E3","Plate1, F3",,"Plate1, E3" +20200107a12.itc,HDR Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,11.66080838,"Plate1, G3","Plate1, H3",,"Plate1, G3" +20200107a13.itc,HDR Compound 26 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.04,11.66080838,"Plate1, A4","Plate1, B4",,"Plate1, A4" +20200107a14.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.02,0,"Plate1, C4","Plate1, D4",,"Plate1, C4" +20200107a15.itc,titration of Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,10.77157021,"Plate1, E4","Plate1, F4",,"Plate1, E4" +20200107a16.itc,titration of Compound 26 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.02,10.77157021,"Plate1, G4","Plate1, H4",,"Plate1, G4" +20200107a17.itc,HDR Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,10.77157021,"Plate1, A5","Plate1, B5",,"Plate1, A5" +20200107a18.itc,HDR Compound 26 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.02,10.77157021,"Plate1, C5","Plate1, D5",,"Plate1, C5" +20200107a19.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.01,0,"Plate1, E5","Plate1, F5",,"Plate1, E5" +20200107a20.itc,titration of Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,10.26083699,"Plate1, G5","Plate1, H5",,"Plate1, G5" +20200107a21.itc,titration of Compound 26 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.01,10.26083699,"Plate1, A6","Plate1, B6",,"Plate1, A6" +20200107a22.itc,HDR Compound 26 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,10.26083699,"Plate1, C6","Plate1, D6",,"Plate1, C6" +20200107a23.itc,HDR Compound 26 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.01,10.26083699,"Plate1, E6","Plate1, F6",,"Plate1, E6" +20200107a24.itc,water into water,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate1, G6","Plate1, H6",,"Plate1, G6" +20200108a1.itc,initial cleaning water titration,Plates Clean.setup,ChoderaWaterWater.inj,Control,0,0,"Plate2, A1","Plate2, B1",,"Plate2, A1" +20200108a2.itc,water into water,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate2, C1","Plate2, D1",,"Plate2, C1" +20200108a3.itc,buffer into buffer,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate2, E1","Plate2, F1",,"Plate2, E1" +20200108a4.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.08,0,"Plate2, G1","Plate2, H1",,"Plate2, G1" +20200108a5.itc,titration of Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,8.6477778,"Plate2, A2","Plate2, B2",,"Plate2, A2" +20200108a6.itc,titration of Compound 10 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.08,8.6477778,"Plate2, C2","Plate2, D2",,"Plate2, C2" +20200108a7.itc,HDR Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,8.6477778,"Plate2, E2","Plate2, F2",,"Plate2, E2" +20200108a8.itc,HDR Compound 10 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.08,8.6477778,"Plate2, G2","Plate2, H2",,"Plate2, G2" +20200108a9.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.06,0,"Plate2, A3","Plate2, B3",,"Plate2, A3" +20200108a10.itc,titration of Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,7.980801385,"Plate2, C3","Plate2, D3",,"Plate2, C3" +20200108a11.itc,titration of Compound 10 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.06,7.980801385,"Plate2, E3","Plate2, F3",,"Plate2, E3" +20200108a12.itc,HDR Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,7.980801385,"Plate2, G3","Plate2, H3",,"Plate2, G3" +20200108a13.itc,HDR Compound 10 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.06,7.980801385,"Plate2, A4","Plate2, B4",,"Plate2, A4" +20200108a14.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.04,0,"Plate2, C4","Plate2, D4",,"Plate2, C4" +20200108a15.itc,titration of Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,7.266825699,"Plate2, E4","Plate2, F4",,"Plate2, E4" +20200108a16.itc,titration of Compound 10 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.04,7.266825699,"Plate2, G4","Plate2, H4",,"Plate2, G4" +20200108a17.itc,HDR Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,7.266825699,"Plate2, A5","Plate2, B5",,"Plate2, A5" +20200108a18.itc,HDR Compound 10 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.04,7.266825699,"Plate2, C5","Plate2, D5",,"Plate2, C5" +20200108a19.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.02,0,"Plate2, E5","Plate2, F5",,"Plate2, E5" +20200108a20.itc,titration of Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,6.473676995,"Plate2, G5","Plate2, H5",,"Plate2, G5" +20200108a21.itc,titration of Compound 10 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.02,6.473676995,"Plate2, A6","Plate2, B6",,"Plate2, A6" +20200108a22.itc,HDR Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,6.473676995,"Plate2, C6","Plate2, D6",,"Plate2, C6" +20200108a23.itc,HDR Compound 10 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.02,6.473676995,"Plate2, E6","Plate2, F6",,"Plate2, E6" +20200108a24.itc,buffer into receptor,Plates Quick.setup,ChoderaHSA.inj,Onesite,0.01,0,"Plate2, G6","Plate2, H6",,"Plate2, G6" +20200108a25.itc,titration of Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHSA.inj,Onesite,0,6.01813269,"Plate2, A7","Plate2, B7",,"Plate2, A7" +20200108a26.itc,titration of Compound 10 into receptor (replicate 1),Plates Clean.setup,ChoderaHSA.inj,Onesite,0.01,6.01813269,"Plate2, C7","Plate2, D7",,"Plate2, C7" +20200108a27.itc,HDR Compound 10 into buffer (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0,6.01813269,"Plate2, E7","Plate2, F7",,"Plate2, E7" +20200108a28.itc,HDR Compound 10 into receptor (replicate 1),Plates Quick.setup,ChoderaHDR.inj,Onesite,0.01,6.01813269,"Plate2, G7","Plate2, H7",,"Plate2, G7" +20200108a29.itc,water into water,Plates Quick.setup,ChoderaWaterWater.inj,Control,0,0,"Plate2, A8","Plate2, B8",,"Plate2, A8" \ No newline at end of file diff --git a/scripts/bayesitc_util.py b/scripts/bayesitc_util.py index f22a9520..b38a425d 100644 --- a/scripts/bayesitc_util.py +++ b/scripts/bayesitc_util.py @@ -151,7 +151,6 @@ def compute_normal_statistics(x_t): # Close all figure windows. import pylab pylab.close('all') -logging.info("Reading ITC data from %s" % filename) # TODO make this a parallel loop? experiments = list() @@ -171,6 +170,12 @@ def compute_normal_statistics(x_t): for experiment, file_extension in zip(experiments, file_extensions): if file_extension in ['.itc']: experiment.fit_gaussian_process_baseline(fit_fraction=0.2, theta0=5.0, nugget=1.0, plot=True) + + # Integrate heats + if not hasattr(experiment.injections[0], 'evolved_heat'): + logging.info('Integrating heats...') + experiment.integrate_heat() + # TODO work on a markdown version for generating reports. Perhaps use sphinx plot_experiment(experiment_name, experiment) @@ -245,6 +250,9 @@ def compute_normal_statistics(x_t): outfile.write('\n') outfile.close() + pymc.graph.dag(model.mcmc) + + elif validated['--model'] == 'Competitive': if not validated['--receptor']: raise ValueError('Need to specify a receptor for Competitive model') @@ -267,4 +275,4 @@ def compute_normal_statistics(x_t): model.mcmc.sample(iter=niters, burn=nburn, thin=nthin, progress_bar=True) pymc.Matplot.plot(model.mcmc, "MCMC.png") -pymc.graph.dag(model.mcmc) + pymc.graph.dag(model.mcmc)