tidy: Less hacky umbrella sampling CLI

CIValidations/MaCh3CLI

@@ -112,13 +112,37 @@ run_multicanoical_validations() {
   mkdir -p ${MaCh3Tutorial_ROOT}/outputs/
   mkdir -p ${MaCh3Tutorial_ROOT}/outputs/plotting/
 
-  ${MaCh3Tutorial_ROOT}/bin/MCMCTutorial TutorialConfigs/FitterConfig.yaml -o General:MCMC:Multicanonical:Enabled:True -o General:OutputFile:umbrella/umbrellafile0.root -o General:Seed:10
-
-  # Create umbrellafile1.root ... umbrellafile59.root
-  for i in $(seq 1 59); do
-    cp "${MaCh3Tutorial_ROOT}/umbrella/umbrellafile0.root" \
-       "${MaCh3Tutorial_ROOT}/umbrella/umbrellafile${i}.root"
-  done
+  ${MaCh3Tutorial_ROOT}/bin/MCMCTutorial \
+    TutorialConfigs/FitterConfig.yaml \
+    -o General:MCMC:Multicanonical:Enabled:True \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaMean:-2.2 \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaWidth:0.5 \
+    -o General:OutputFile:umbrella/umbrellafile0.root \
+    -o General:Seed:10
+
+  ${MaCh3Tutorial_ROOT}/bin/MCMCTutorial \
+    TutorialConfigs/FitterConfig.yaml \
+    -o General:MCMC:Multicanonical:Enabled:True \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaMean:-0.80 \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaWidth:1.0 \
+    -o General:OutputFile:umbrella/umbrellafile1.root \
+    -o General:Seed:10
+
+  ${MaCh3Tutorial_ROOT}/bin/MCMCTutorial \
+    TutorialConfigs/FitterConfig.yaml \
+    -o General:MCMC:Multicanonical:Enabled:True \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaMean:0.8 \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaWidth:1.0 \
+    -o General:OutputFile:umbrella/umbrellafile2.root \
+    -o General:Seed:10
+
+  ${MaCh3Tutorial_ROOT}/bin/MCMCTutorial \
+    TutorialConfigs/FitterConfig.yaml \
+    -o General:MCMC:Multicanonical:Enabled:True \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaMean:2.2 \
+    -o General:MCMC:Multicanonical:Umbrella:UmbrellaWidth:0.5 \
+    -o General:OutputFile:umbrella/umbrellafile3.root \
+    -o General:Seed:10
 
   ${MaCh3Tutorial_ROOT}/bin/UmbrellaSolver ${MaCh3Tutorial_ROOT}/bin/TutorialDiagConfig.yaml
   ${MaCh3Tutorial_ROOT}/bin/UmbrellaPlotting ${MaCh3Tutorial_ROOT}/umbrella_output.root ${MaCh3Tutorial_ROOT}/outputs/plotting/

Tutorial/TutorialDiagConfig.yaml

@@ -172,26 +172,21 @@ UmbrellaSolver:
   max_iterations: 200000
   tolerance: 1e-10
   print_frequency: 500
-  # Performance options
-  use_openmp: true
 
   dynamic_files: true
   dynamic_pattern: "umbrella/"
-  dynamic_n_windows: 60
+  dynamic_n_windows: 4
 
   # Output file
   output_file: "umbrella_output.root"
 
-  # Variable of interest (branch name)
-  variable_of_interest: "delta_cp"
-
   # Manual window configuration (if dynamic_files is false)
   windows:
     - name: "window_0"
       center: 0.0
       width: 0.04
-      
-    - name: "window_1" 
+
+    - name: "window_1"
       center: 0.17453292519943295
       width: 0.04
 

TutorialConfigs/FitterConfig.yaml

@@ -33,20 +33,23 @@ General:
     # This section configures Multicanonnical MCMC, using biases to change how chains sample specific regions of the parameter space
     Multicanonical:
       Enabled: false
+      # Variable of interest (branch name)
+      VariableName: "delta_cp"
       Beta: 1.0 # bias strength parameter, 1.0 is full strength, 0.0 is no bias
       Spline:
       # Choose a spline for a given parameter to bias your chain. Can be used to flatten out the sampling of a particular parameter, with the bias divides out later.
         SplineMode: False
         # Spline should be provided as a TGraph in a ROOT file, of x,y = parameter of interest, bias weight. 
         SplineFile: "/home/ppe/d/driley/Projects/umbrella/utils_mcm/output/dcp_spline_NOIO.root"
       Umbrella:
-      # This section configures the setup for Umbrella Sampling. This applies a bias to a given parameter to allow sampling of a chosen region of the parameter space
-      # set the parameters for the bias function here, and use the processing scripts in MaCh3 Core to reconstruct the full posterior from the biased chains.
-        UmbrellaBiasFunction: "generalisedGaussian" # current options are "gaussian","generalisedGaussian","vonMises"
+        # This section configures the setup for Umbrella Sampling. This applies a bias to a given parameter to allow sampling of a chosen region of the parameter space
+        # set the parameters for the bias function here, and use the processing scripts in MaCh3 Core to reconstruct the full posterior from the biased chains.
+        UmbrellaBiasFunction: "generalisedGaussian" # current options are "gaussian","generalisedGaussian", "vonMises"
         # here set the parameters of the bias function, Mean sets the centre and the width sets the corresponding width parameter for the chosen function.
         UmbrellaMean: 0.6
         UmbrellaWidth: 0.25
-
+
+
         UmbrellaAdjustStepScale: True # If true, we will determine the step scale as a ratio of the normal size of the parameter space to the size of the umbrella
                                       # currently assumes you are applying the bias on delta_cp and thus the step scale is calculated as 2pi/width of umbrella, planned update for general parameter choice.
         UmbrellaStepScaleFactor: 1.0  # Additional scale factor applied to the step scale, useful for fine tuning the step size.