14_02

pythonScripts/Update_parameters.py

@@ -1,7 +1,7 @@
 import ivp
 import solveMatrix
 import os
-import  cModel
+import  cModel_posodabljanje as cModel
 import sys
 import json
 from contextlib import contextmanager
@@ -96,7 +96,7 @@ def clean_dir(jobDir):
 ##############################################################################################################################################
 
 fh = os.path.expanduser("~")
-jobDir = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati")
+jobDir = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati","least_squares")
 srcDir = "NONE"
 setup_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'setup', 'setupMinute.json')
 model_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'models', 'cDiazepam.json')
@@ -114,8 +114,18 @@ name_value_dict1 = create_name_value_dict(model1.parSetup['parameters'])
 
 
  # Excluded parameters
-excluded_params1 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume","remainderFlow"}
-
+vse_parametri = {
+    'commentsInput', 'venousInput', '_venousInput', 'inputA', 'inputTau', 'commentPC', 'adiposePC', 'brainPC',
+    'heartPC', 'kidneyPC', 'liverPC', 'lungPC', 'musclePC', 'remainderPC', 'skinPC', 'splanchnicPC',
+    'stomachPC', 'testesPC', 'commentFlows', 'flowNotes', 'adiposeFlow', 'brainFlow', 'heartFlow',
+    'kidneyFlow', 'liverInFlow', 'liverOutFlow', 'gutOutFlow', 'totalFlow', 'muscleFlow', 'skinFlow',
+    'splanchnicFlow', 'stomachFlow', 'testesFlow', 'remainderFlow', 'adiposeVolume', 'brainVolume',
+    'heartVolume', 'kidneyVolume', 'liverVolume', 'lungVolume', 'muscleVolume', 'skinVolume',
+    'splanchnicVolume', 'stomachVolume', 'testesVolume', 'remainderVolume', 'venousVolume',
+    'arterialVolume', 'liverToExcrementNotes', 'k1', 'one', 'zero', 'two'
+}
+excluded_params1 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume"}
+#excluded_params1={}
     # Create initial guesses without excluded parameters
 initial_guesses = np.array(
         [val for par, val in name_value_dict1.items() if par not in excluded_params1],
@@ -173,8 +183,8 @@ setup2 = runSolver.parseSetup(setup_file)
 name_value_dict2 = create_name_value_dict(model2.parSetup['parameters'])
 
  # Excluded parameters
-excluded_params2 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume","remainderFlow"}
-
+excluded_params2 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume"}
+#excluded_params2={}
 
 # Step 1: Filter out excluded parameters for initial guesses
 initial_guesses2 = np.array(
@@ -199,13 +209,23 @@ final_dict2 = {par: optimized_params_dict2.get(par, name_value_dict2[par]) for p
 
 # Step 2: Run optimization
 clean_dir(jobDir)
+lower_bound_value = 0    # Example: all parameters must be ≥ 0
+upper_bound_value = 1000   # Example: all parameters must be ≤ 10
+
+# Create bounds arrays of the same length as initial_guesses2
+lower_bounds = np.full_like(initial_guesses2, lower_bound_value)
+upper_bounds = np.full_like(initial_guesses2, upper_bound_value)
+
 start_point2= runSolver.findStartPoint("NONE",setup2)
-t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
 result = least_squares(
     cost_function, initial_guesses2,
-    args=(param_names2, full_sol, model2, start_point2, setup2, jobDir)
+    args=(param_names2, full_sol, model2, start_point2, setup2, jobDir),
+    bounds=(lower_bounds, upper_bounds)
 )
-
+num_iterations = result.nfev
+print(f"Number of function evaluations: {num_iterations}")
+print(f"Exit status: {result.status}")
 # Step 3: Retrieve optimized parameters
 optimized_params3 = result.x
 print(result.x)
@@ -234,25 +254,25 @@ param_names3 = [par for par in final_optimized_dict3.keys()]
 #model2.setValues(param_names3,vrednosti3)
 #################################################################################################################################
 # PREVRBA ČE SO 3 različne rešitve
-clean_dir(jobDir)
-t,sol,se,qt,sOut,full_t,full_sol1 = runSolver.solve(model1,setup1,start_point,jobDir)
-clean_dir(jobDir)
-t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol1 = runSolver.solve(model1,setup1,start_point,jobDir)
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
 
 
-model2.setValues(param_names3,vrednosti3)
-clean_dir(jobDir)
-t,sol,se,qt,sOut,full_t,full_sol3 = runSolver.solve(model2,setup2,start_point,jobDir)
+#model2.setValues(param_names3,vrednosti3)
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol3 = runSolver.solve(model2,setup2,start_point,jobDir)
 
 
-print(np.array(full_sol2)/np.array(full_sol1))
-print(np.array(full_sol3)/np.array(full_sol1))
-print(np.array(full_sol3)/np.array(full_sol2))
+#print(np.array(full_sol2)/np.array(full_sol1))
+#print(np.array(full_sol3)/np.array(full_sol1))
+#print(np.array(full_sol3)/np.array(full_sol2))
 
 
-print(initial_guesses2/initial_guesses)
-print(optimized_params3/initial_guesses2)
-print(optimized_params3/initial_guesses)
+#print(initial_guesses2/initial_guesses)
+#print(optimized_params3/initial_guesses2)
+#print(optimized_params3/initial_guesses)
 ##################################################################################################################################
 
 
@@ -366,7 +386,7 @@ directory = os.path.dirname(param_file3)
 
 
 
-jobDir3 = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati","run3")
+jobDir3 = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati","least_squares","run3")
 # Make sure param_file3 contains the correct file path, including file name.
 # If param_file3 only has the directory, append the file name
 parameter_file3 = os.path.join(directory, "updated_parameters.json")  # Specify the file name
@@ -420,22 +440,32 @@ runSolver.main([setup_file,model_file,parameter_file3,srcDir],jobDir3)
 
 
 
-
 #RISANJE
 ########################################################################################################################
-
+import matplotlib.pyplot as plt
 job_configs = {
-    'cDiazepam_IVP': {
-        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','run1')
+    'Osnovni': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','least_squares','run1')
     },
-    'cDiazepam1_IVP': {
-        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','run2')
+    'Osnovni2': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','least_squares','run2')
     },
-    'cDiazepamF_IVP': {
-        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','run3')
+    'Posodobljeni_parametri': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','least_squares','run3')
     }
 }
 
+def getModel(solution, modelName):
+    """
+    Load and parse the model from the given solution dictionary using the modelName.
+    """
+    Q = solution[modelName]  # Retrieve the solution dictionary for the specified model
+    model = cModel.model()  # Create an instance of the cModel class
+    setupFile = Q['setup']  # Get the setup file path from the solution
+    modelFile = Q['model']  # Get the model file path from the solution
+    parameterFile = Q['parameters']  # Get the parameter file path from the solution
+    model.parse(modelFile, parameterFile)  # Parse the model file with the given parameters
+    return model  # Return the loaded model
 
 
 def mergeSolutions(seq):
@@ -450,3 +480,130 @@ def mergeSolutions(seq):
     return out  # Return the merged dictionary
 
 
+# Load and merge solutions
+solution = {}
+for modelName, job in job_configs.items():
+    seq = [runSolver.loadSolutionFromDir(job['jobDir'], True)]
+    solution[modelName] = mergeSolutions(seq)
+
+def analyze_model(model, setup):
+    """
+    Perform matrix operations and print results.
+    """
+    tscale = runSolver.getScale(setup)  # Get the time scale from the setup
+    
+
+    
+    model.inspect()  # Inspect the model
+    
+    nt = setup['nt']  # Number of time points
+    qtmax = 1  # Maximum time (minute)
+    qt = np.linspace(0, qtmax, nt)  # Generate time points
+    par = 'venousInput'  # Parameter to plot
+
+    # Plot parameters
+    try:
+        hw = model.get(par)  # Get the parameter from the model
+        ht = [10 * hw['value'](x) for x in qt]  # Calculate parameter values over time
+        plt.plot(qt / tscale, ht)  # Plot the parameter values
+    except (KeyError, TypeError):  # Handle errors if the parameter is not found
+        pass
+
+    # Measure performance of matrix operations
+    start_time = time.time()  # Record start time
+    for i in range(100000):  # Perform matrix operations 100,000 times
+        model.M(1e7)  # Call the matrix operation
+    end_time = time.time()  # Record end time
+
+    fM = model.M(0)  # Get the matrix from the model
+    
+    np.set_printoptions(suppress=True, precision=2, linewidth=150)  # Set NumPy print options
+    np.set_printoptions(suppress=False)  # Reset NumPy print options
+
+    v, Q = np.linalg.eig(fM)  # Perform eigenvalue decomposition
+    Q1 = np.linalg.inv(Q)  # Calculate the inverse of the eigenvector matrix
+    D = np.diag(v)  # Create a diagonal matrix of eigenvalues
+
+    t = np.linspace(0, 100, 101)  # Generate time points for plotting
+    fy = [model.u(x)[14] for x in t]  # Calculate model output over time
+    plt.figure()  # Create a new figure
+    plt.plot(fy)  # Plot the model output
+    fu = model.u(0)  # Get the model output at time 0
+    plt.show()  # Display the plot
+    # Restore stdout
+
+def plot_results(solution, modelName):
+    """
+    Plot results for the specified model from the solution.
+    """
+    model = getModel(solution, modelName)  # Load the model
+    setup = solution[modelName]['setup']  # Get the setup from the solution
+    tscale = runSolver.getScale(setup)  # Get the time scale
+
+    name = ['venous', 'adipose', 'brain', 'heart', 'kidney', 'liver', 'lung', 'muscle', 'skin', 'stomach', 'splanchnic', "arterial","remainder","excrement"]  # Compartment names
+    tmax = solution[modelName]['t'][-1]  # Get the maximum time from the solution
+
+    # Define colors and shading for models
+    models = {
+        'Osnovni': {'color': 'orange', 'shadeColor': 'red'},
+        'Osnovni2': {'color': 'blue', 'shadeColor': 'green'},
+        'Posodobljeni_parametri': {'color': 'black', 'shadeColor': 'yellow'}
+    }
+
+    fig, axs = plt.subplots(5, 3, figsize=(15, 20))  # Create a grid of subplots
+
+    for i in range(len(name)):  # Loop over each compartment
+        row = i // 3  # Determine row index
+        col = i % 3  # Determine column index
+        ax = axs[row, col]  # Get the subplot
+
+        for m in models:  # Loop over each model
+            fM = models[m]  # Get model configuration
+            Q = solution[m]  # Get solution for the model
+            v = name[i]  # Get the compartment name
+
+            try:
+                j = Q['lut'][v]  # Get the index for the compartment
+            except KeyError:
+                try:
+                    v1 = alias[v]  # Handle alias if needed
+                    j = Q['lut'][v1]  # Get the index for the alias
+                except KeyError:
+                    continue
+
+            fy = Q['sol'][:, j]  # Get the solution for the compartment
+            fe = Q['se'][:, j]  # Get the standard error for the compartment
+            t = Q['t']  # Get the time points
+
+            # Plot the mean values and confidence intervals
+            ax.plot(t / tscale, fy, color=fM['color'], label=f'{m} sol')
+            ax.fill_between(t / tscale, fy - fe, fy + fe, color=fM['shadeColor'], alpha=0.1)  # Shaded area for confidence intervals
+            ax.plot(t / tscale, fy - fe, color=fM['shadeColor'], linewidth=1, alpha=0.2)  # Lower bound
+            ax.plot(t / tscale, fy + fe, color=fM['shadeColor'], linewidth=1, alpha=0.2)  # Upper bound
+
+        # Find the maximum y-value including confidence intervals
+        max_y_value = max(np.max(fy + fe), np.max(fy - fe))  
+        ax.set_ylim([0, min(max_y_value, 10000)])  # Set y-axis limit to max value or 10000, whichever is smaller
+        ax.set_xlim([0, 1.1 * tmax / tscale])  # Set x-axis limits
+        ax.set_xlabel(setup['tUnit'])  # Set x-axis label
+        ax.set_title(name[i])  # Set plot title
+        ax.legend()  # Add legend
+
+#    output_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', f'{modelName}_results.pdf')
+    plt.tight_layout()
+#    plt.savefig(output_file)  # Save the figure
+    plt.show()  # Display the plot
+
+
+
+
+
+# Extract the number of iterations from the result dictionary
+num_iterations = result.nfev
+print(f"Number of function evaluations: {num_iterations}")
+print(f"Exit status: {result.status}")
+# Analyze and plot results for the specified models
+for modelName in job_configs.keys():
+    if modelName == 'Osnovni':  # Analyze only the specified model
+        analyze_model(getModel(solution, modelName), solution[modelName]['setup'])
+        plot_results(solution, modelName)

pythonScripts/cModel.py

@@ -28,8 +28,10 @@ class model:
          return self.mod['timeUnit']
       except KeyError:
          return 's'
-   
-   import json
+   def getParameters(self):
+        """Returns the model parameters."""
+        return self.parSetup['parameters']
+
 
    def updateParameters(self, param_updates, jsonFile, newFile):
       """
@@ -65,7 +67,11 @@ class model:
       with open(newFile, 'w') as file:
          json.dump(data, file, indent=4)
       
-      print(f"Parameters have been written to the new file: {newFile}")
+      # Get relative path from the 'rezultati' directory onwards
+      relative_path = os.path.relpath(newFile, start='/home/jakob/Documents/Sola/IJS/PBPK_ociscen')
+
+      print(f"Parameters have been written to the new file: {relative_path}")
+
 
 
    def bind(self,src,target,qName,pcName):

pythonScripts/cModel_posodabljanje.py

@@ -0,0 +1,827 @@
+import numpy
+import json
+import os
+import scipy.interpolate
+#for partial function specializations
+import functools
+import function
+import importlib
+importlib.reload(function)
+
+class model:
+   def __init__(self):
+      self.compartments={}
+      self.seJ={}
+      self.scaled=[]
+      
+      self.parSetup = {"parameters": {}, "functions": {}, "derivedParameters": {}}  # Default setup structure
+   def add_input(self,compartmentName,parameterName):
+      self.compartments[compartmentName]['input']=parameterName
+
+   def add_compartment(self,compartmentName):
+      self.compartments[compartmentName]={}
+      self.compartments[compartmentName]['targets']={}
+      self.compartments[compartmentName]['sensTargets']={}
+
+   def getTimeUnit(self):
+
+      try: 
+         return self.mod['timeUnit']
+      except KeyError:
+         return 's'
+   def getParameters(self):
+        """Returns the model parameters."""
+        return self.parSetup['parameters']
+   def get(self, parName):
+        pars = self.parSetup['parameters']
+        if parName not in pars:
+            print(f"Parameter {parName} not found!")
+            return None
+
+        par = pars[parName]
+        par['name'] = parName
+
+        if "value" in par:
+            return self.getValue(par)
+        if "function" in par:
+            return self.getFunction(par)
+        if "derived" in par:
+            return self.getDerived(par)
+
+        print(f"Parameter {parName} not found!")
+        return None
+
+   def updateParameters(self, param_updates, jsonFile, newFile):
+      """
+      Updates the parameters directly within the pars structure and writes them to a new file,
+      keeping the original structure intact.
+
+      Parameters:
+         param_updates (dict): Dictionary where keys are parameter names and values are new parameter values.
+         jsonFile (str): Path to the original JSON file (for structure reference).
+         newFile (str): Path to the new file where updated parameters will be saved.
+      """
+      # Update the parameters
+      pars = self.parSetup['parameters']
+      for parName, newValue in param_updates.items():
+         if parName in pars:
+               if "value" in pars[parName]:
+                  pars[parName]["value"] = newValue
+                  print(f"Parameter '{parName}' updated to {newValue}.")
+               else:
+                  print(f"Parameter '{parName}' does not have a 'value' field.")
+         else:
+               print(f"Parameter '{parName}' not found in the model. Adding it.")
+               pars[parName] = {"value": newValue}
+
+      # Read the original file to get the structure
+      with open(jsonFile, 'r') as file:
+         data = json.load(file)
+
+      # Merge updated parameters into the original data structure
+      data['parameters'] = self.parSetup['parameters']
+
+      # Save the updated data to a new file (not overwriting the original file)
+      with open(newFile, 'w') as file:
+         json.dump(data, file, indent=4)
+      
+      # Get relative path from the 'rezultati' directory onwards
+      relative_path = os.path.relpath(newFile, start='/home/jakob/Documents/Sola/IJS/PBPK_ociscen')
+
+      print(f"Parameters have been written to the new file: {relative_path}")
+
+
+
+   def bind(self,src,target,qName,pcName):
+      
+
+      #establish a flow from source compartment to the target
+      
+      #the source equation (where we subtract the current)
+      #in fact, this is the diagonal element
+      #get volume names
+      srcVName=self.getVolumePar(src)
+      #generate coupling object (w/derivatives)    
+      pSrc=self.couplingObject(-1,qName,pcName,srcVName)
+      #this includes derivatives and value!
+      self.addValueObject(src,src,pSrc)
+     
+      #special target which is not part of calculation
+      if target=='dump':
+         return
+
+      #the target equation (where we add the current)
+      #get volume names
+      targetVName=self.getVolumePar(target)
+      #generate coupling object
+      pTarget=self.couplingObject(1,qName,pcName,targetVName)
+      #equation is for target compartment, but binding for source
+      self.addValueObject(target,src,pTarget)
+   
+   def addValueObject(self,targetName,srcName,cObject):
+      #always binds equation id and a variable
+      targetList=self.compartments[targetName]['targets']
+      addValue(targetList,srcName,cObject["value"])
+      der=cObject["derivatives"]
+      for d in der:
+         targetSE=self.getSEJ_comp(d,targetName)
+         addValue(targetSE,srcName,der[d])
+
+                    
+   def couplingObject(self,sign, qParName, pcParName, vParName):
+        
+      qPar=self.get(qParName)
+      pcPar=self.get(pcParName)
+      vPar=self.get(vParName)
+      q=qPar['value']
+      pc=pcPar['value']
+      v=vPar['value']
+      DPC=pcPar['derivatives']
+      DQ=qPar['derivatives']
+      DV=vPar['derivatives']
+
+      if any(['function' in qPar,'function' in pcPar, 'function' in vPar]):
+         fq=function.to(q)
+         fpc=function.to(pc)
+         fv=function.to(v)
+         f=lambda t,q=fq,pc=fpc,v=fv,s=sign:s*q(t)/v(t)/pc(t)
+         dfdPC=lambda t,f=f,pc=fpc:-f(t)/pc(t)
+         dPC=function.generate(dfdPC,DPC)
+         dfdQ=lambda t,f=f,q=fq: f(t)/q(t)
+         dQ=function.generate(dfdQ,DQ)
+         dfdV=lambda t,f=f,v=fv: -f(t)/v(t)
+         dV=function.generate(dfdV,DV)
+         return function.Object(f,[dPC,dQ,dV])
+      else:
+         f=sign*q/v/pc
+         return function.derivedObject(sign*q/v/pc,\
+            [{'df':-f/pc,'D':DPC},\
+            {'df':sign/v/pc,'D':DQ},\
+            {'df':-f/v,'D':DV}])
+      #derivatives is the combination of the above
+            
+
+   def getVolumePar(self,compartment):
+      #returnis volume name, if found and useVolume is directed, 
+      #or a standard parameter one
+      try:
+         return self.mod["volumes"][compartment]
+         #parV=self.mod["parameters"][parVName]
+      except KeyError:
+         pass
+
+      return "one"
+
+
+   def build(self):
+      comps=self.compartments
+      self.n=len(comps)
+      #numeric representation of the input
+      self.fu=numpy.zeros((self.n))
+      #dictionary that holds potential input function objects
+      self.du={}
+      self.lut={c:i for (i,c) in zip(range(self.n),comps.keys())}
+      self.dM={}
+      self.fM=numpy.zeros((self.n,self.n))
+      self.inputDerivatives={}
+      self.uTotal=[]
+      for c in comps:
+         comp=comps[c]
+         if 'input' in comp:
+            qs=self.get(comp['input'])
+            self.uTotal.append(qs["value"])
+            qV=self.getVolumePar(c)
+            #input is a quotient (amount of exogen per unit time per volume(mass) of input compartment)
+            qs1=function.ratio(qs,self.get(qV))
+            if function.isFunction(qs1):
+               self.du[self.lut[c]]=qs1
+            else:
+               self.fu[self.lut[c]]=qs1['value']
+               #let buildSE know we have to include this derivatives
+               self.inputDerivatives[c]=qs1['derivatives']
+              
+                            
+         for t in comp['targets']:
+            arr=comp['targets'][t]
+            
+            if function.contains(arr):
+               try:
+                  self.dM[self.lut[c]][self.lut[t]]=\
+                     function.sumArray(arr)
+               except (KeyError,TypeError):
+                  self.dM[self.lut[c]]={}
+                  self.dM[self.lut[c]][self.lut[t]]=\
+                     function.sumArray(arr)
+            else:
+               #just set once
+               self.fM[self.lut[c],self.lut[t]]=sum(arr)
+      #generate total from self.uTotal
+      #ignore derivatives; uTotal is just a scaling shorthand
+      if function.contains(self.uTotal):
+         self.du[self.lut['total']]=function.Object(function.sumArray(self.uTotal),[])
+      else:
+         self.fu[self.lut['total']]=sum(self.uTotal)
+      #build SE part
+
+
+      self.buildSE()
+
+   def buildSE(self):
+      #check which parameterst to include
+      parList=[]
+      pars=self.parSetup['parameters']
+      #add derivatives to jacobi terms
+      parCandidates=list(self.seJ.keys())
+      #add derivatives of input terms
+      for x in self.inputDerivatives:
+         D=self.inputDerivatives[x]
+         parCandidates.extend(list(D.keys()))
+      for x in self.du:
+         D=self.du[x]['derivatives']
+         parCandidates.extend(list(D.keys()))
+      #get rid of duplicates
+      parCandidates=list(set(parCandidates))
+
+      for parName in parCandidates:
+         #print(par)
+         
+         par=pars[parName]
+         usePar=calculateDerivative(par)
+         #print('[{}]: {}'.format(usePar,par))
+         if not usePar:
+            continue
+         parList.append(parName)
+
+      #print(parList)
+      self.m=len(parList)
+      self.lutSE={c:i for (i,c) in zip(range(self.m),parList)}
+      w=self.getWeights(self.lutSE)
+      w=numpy.sqrt(w)
+
+      self.qSS={}
+      self.SS=numpy.zeros((self.m,self.n,self.n))
+      #elements of SS will be w_p*dM_i,j/dp
+      for parName in parList:
+         try:
+            sources=self.seJ[parName]
+         except KeyError:
+            continue
+         for compartment in sources:
+            targets=sources[compartment]
+            for t in targets:
+               k=self.lutSE[parName]
+               i=self.lut[compartment]
+               j=self.lut[t]
+               #print('[{} {} {}] {}'.format(parName,compartment,t,targets[t]))
+               arr=targets[t]
+               if not function.contains(arr):
+                  self.SS[k,i,j]=w[k]*sum(arr)
+                  continue
+               ft=function.sumArray(arr,w[k])
+               try:
+                  self.qSS[k][i][j]=ft
+               except (KeyError,TypeError):
+                  try:
+                     self.qSS[k][i]={}
+                     self.qSS[k][i][j]=ft
+                  except (KeyError,TypeError):
+                     self.qSS[k]={}
+                     self.qSS[k][i]={}
+                     self.qSS[k][i][j]=ft
+
+
+      #derivatives of inputs
+      #time dependent derivatives are handled in self.Su(t)
+      self.fSu=numpy.zeros((self.m,self.n))
+      for x in self.inputDerivatives:
+         D=self.inputDerivatives[x]
+         for p in D:
+            if p in parList:
+               k=self.lutSE[p]
+               self.fSu[self.lutSE[p],self.lut[x]]=D[p]*w[k]
+
+      #use fM to build static part of fJ
+      N=self.n*(self.m+1)
+      self.fJ=numpy.zeros((N,N))
+      for i in range(self.m+1):
+         self.fJ[i*self.n:(i+1)*self.n,i*self.n:(i+1)*self.n]=self.fM
+    
+   
+
+
+   def inspect(self):
+      comps=self.compartments
+      pars=self.parSetup['parameters']
+      #pars=self.mod['parameters']
+      
+      tu=self.getTimeUnit()
+      print('Time unit: {}'.format(tu))
+      print('Compartments')
+      for c in comps:
+         print('{}/{}:'.format(c,self.lut[c]))
+         comp=comps[c]
+         if 'input' in comp:
+             print('\tinput\n\t\t{}'.format(comp['input']))
+         print('\ttargets')
+         for t in comp['targets']:
+             print('\t\t{}[{},{}]: {}'.format(t,self.lut[c],self.lut[t],\
+               comp['targets'][t]))
+      print('Flows')
+      for f in self.flows:
+         fName=self.flows[f]
+         fParName=self.mod['flows'][fName]
+         fPar=pars[fParName]
+         print('\t{}[{}]:{} [{}]'.format(f,fName,fParName,self.get(fParName)))
+
+      print('Volumes')
+      for v in self.mod['volumes']:
+         vParName=self.mod['volumes'][v]
+         vPar=pars[vParName]
+         print('\t{}:{} [{}]'.format(v,vParName,self.get(vParName)))
+
+      print('Partition coefficients')
+      for pc in self.mod['partitionCoefficients']:
+         pcParName=self.mod['partitionCoefficients'][pc]
+         pcPar=pars[pcParName]
+         print('\t{}:{} [{}]'.format(pc,pcParName,self.get(pcParName)))
+
+   def inspectSE(self):
+
+      print('SE parameters')
+      for p in self.seJ:
+         print(p)
+         sources=self.seJ[p]
+         for compartment in sources:
+             targets=sources[compartment]
+             for t in targets:
+                 print('\t SE bind {}/{}:{}'.format(compartment,t,targets[t]))
+    
+   def parse(self,setupFile,parameterFile):
+                    
+      with open(setupFile,'r') as f:
+         self.mod=json.load(f)
+
+      
+      with open(parameterFile,'r') as f:
+         self.parSetup=json.load(f)
+
+      self.mod['compartments'].append('total')
+      for m in self.mod['compartments']:
+         self.add_compartment(m)
+      
+      for m in self.mod['scaled']:
+         self.scaled.append(m)
+
+      self.add_default_parameters()
+      self.applyValues()
+
+   def clearCompartments(self):
+      for c in self.compartments:
+         for t in self.compartments[c]:
+            self.compartments[c][t]={}
+
+
+   def applyValues(self):
+      self.clearCompartments()
+      #print(self.compartments)
+      #standard parameters such as one,zero etc.
+      for s in self.mod['inputs']:
+         #src=mod['inputs'][s]
+         self.add_input(s,self.mod['inputs'][s])
+      self.flows={}
+      #pars=self.mod['parameters']
+      pars=self.parSetup['parameters']
+      for f in self.mod['flows']:
+         #skip comments
+         if f.find(':')<0:
+             continue
+         
+         comps=f.split(':')
+         c0=splitVector(comps[0])
+         c1=splitVector(comps[1])
+         for x in c0:
+             for y in c1:
+                 pairName='{}:{}'.format(x,y)
+                 self.flows[pairName]=f
+                 
+      for b in self.mod['bindings']['diffusion']:
+         #whether to scale transfer constants to organ volume
+         #default is true, but changing here will assume no scaling
+         comps=b.split('->')
+         try:
+             pcParName=self.mod['partitionCoefficients'][b]
+         except KeyError:
+             pcParName="one"
+        
+         kParName=self.mod['bindings']['diffusion'][b]
+         #operate with names to allow for value/function/derived infrastructure
+         self.bind(comps[0],comps[1],kParName,pcParName)
+         
+      for q in self.mod['bindings']['flow']:
+         comps=q.split('->')
+         srcs=splitVector(comps[0])
+         tgts=splitVector(comps[1])
+         for cs in srcs:
+             for ct in tgts:
+                 #get partition coefficient
+                 try:
+                     pcParName=self.mod['partitionCoefficients'][cs]
+                 except KeyError:
+                     pcParName="one"
+                 
+                 #get flow (direction could be reversed)
+                 try:
+                     qName=self.flows['{}:{}'.format(cs,ct)]
+                 except KeyError:
+                     qName=self.flows['{}:{}'.format(ct,cs)]
+                 
+                 flowParName=self.mod['flows'][qName]
+                 #flowPar=pars[flowParName]
+                 
+                 self.bind(cs,ct,flowParName,pcParName)
+                 
+      self.build()
+   
+   def add_default_parameters(self):
+      pars=self.parSetup['parameters']
+      pars['one']={'value':1}
+      pars['zero']={'value':0}
+      pars['two']={'value':2}
+   
+
+   def M(self,t,y=numpy.array([])):
+      for i in self.dM:
+         for j in self.dM[i]:
+            self.fM[i,j]=self.dM[i][j](t)
+      #create an array and fill it with outputs of function at t
+      if (y.size==0):
+         return self.fM
+      self.set_scaledM(t,y)
+      return self.fM
+
+   def set_scaledM(self,t,y):
+      #prevent zero division
+      eps=1e-8
+      for c in self.scaled:
+         i=self.lut[c]
+         it=self.lut['total']
+         try:
+            k=numpy.copy(self.originalK[i])
+         except AttributeError:
+            k=numpy.copy(self.fM[i,:])
+            self.originalK={}
+            self.originalK[i]=k
+            #make another copy
+            k=numpy.copy(self.originalK[i])
+         except KeyError:
+            k=numpy.copy(self.fM[i,:])
+            self.originalK[i]=k
+            #make another copy
+            k=numpy.copy(self.originalK[i])
+
+         k[i]=k[i]-self.u(t)[it]
+         #scale all inputs by total input mass
+         for j in range(self.n):
+            self.fM[i,j]=k[j]/(y[it]+eps)
+
+   def u(self,t):
+      for x in self.du:
+         self.fu[x]=self.du[x]['value'](t)
+      #this should be done previously
+      return self.fu
+
+   def Su(self,t):
+      w=self.getWeights(self.lutSE)
+      w=numpy.sqrt(w)
+      #add time dependent values
+      for x in self.du:
+         D=self.du[x]['derivatives']
+         for p in D:
+            k=self.lutSE[p]
+            #print(f'[{p}]: {k}')
+            self.fSu[k,x]=w[k]*D[p](t)
+      return self.fSu
+
+   def jacobiFull(self,t):
+
+      #update jacobi created during build phase with time dependent values
+      for i in self.dM:
+         for j in self.dM[i]:
+            for k in range(self.m+1):
+               self.fJ[k*self.n+i,k*self.n+j]=self.dM[i][j](t)
+      return self.fJ
+
+
+
+   def fSS(self,t,y=numpy.array([])):
+      for k in self.qSS:
+         for i in self.qSS[k]:
+            for j in self.qSS[k][i]:
+               #print('[{},{},{}] {}'.format(k,i,j,self.qSS[k][i][j]))
+               self.SS[k,i,j]=(self.qSS[k][i][j])(t)
+      if y.size==0:
+         return self.SS
+      self.set_scaledSS(t,y)
+      return self.SS
+ 
+   def set_scaledSS(self,t,y):
+      #prevent zero division
+      eps=1e-8
+      for c in self.scaled:
+         it=self.lut['total']
+         i=self.lut[c]
+         try:
+            dkdp=numpy.copy(self.originalSS[i])
+         except AttributeError:
+            dkdp=numpy.copy(self.SS[:,i,:])
+            self.originalSS={}
+            self.originalSS[i]=dkdp
+            dkdp=numpy.copy(self.originalSS[i])
+         except KeyError:
+            dkdp=numpy.copy(self.SS[:,i,:])
+            self.originalSS[i]=dkdp
+            dkdp=numpy.copy(self.originalSS[i])
+         self.SS[:,i,:]=dkdp/(y[it]+eps)
+      #should add error on u!
+                     
+   def fSY(self,y,t):
+      #M number of sensitivity parameters
+      #N number of equations
+      #fSS is MxNxN
+
+      #assume a tabulated solution y(t) at t spaced intervals
+
+      qS=self.fSS(t,y).dot(y)
+      #qS is MxN
+      #but NxM is expected, so do a transpose
+
+      #for simultaneous calculation, a Nx(M+1) matrix is expected
+      tS=numpy.zeros((self.n,self.m+1))
+      #columns from 2..M+1 are the partial derivatives 
+      tS[:,1:]=numpy.transpose(qS)
+      #first column is the original function
+      tS[:,0]=self.u(t)
+      return tS
+    
+   def fS(self,t):
+   #M number of sensitivity parameters
+   #N number of equations
+   #fSS is MxNxN
+        
+   #assume a tabulated solution y(t) at t spaced intervals
+        
+      qS=self.fSS(t).dot(self.getY(t))
+      return numpy.transpose(qS)
+                     
+   def getSEJ(self,parName):
+      #find the sensitivity (SE) derivative of Jacobi with 
+      #respect to parameter  
+         try:
+            return self.seJ[parName]
+         except KeyError:
+            self.seJ[parName]={}
+            return self.seJ[parName]
+    
+   def getSEJ_comp(self,parName,compartmentName):
+      #find equation dictating concentration in compartmentName 
+      #for jacobi-parameter derivative
+      seJ=self.getSEJ(parName)
+
+      try:
+         return seJ[compartmentName]
+      except KeyError:
+         seJ[compartmentName]={}
+         return seJ[compartmentName]
+
+   def setY(self,t,y):
+      self.tck=[None]*self.n
+      for i in range(self.n):
+         self.tck[i] = scipy.interpolate.splrep(t, y[:,i], s=0)
+    
+   def getY(self,t):
+      fY=numpy.zeros(self.n)
+      for i in range(self.n):
+         fY[i]=scipy.interpolate.splev(t, self.tck[i], der=0)
+      return fY
+   
+   def getWeight(self,parName):
+      pars=self.parSetup['parameters']
+      par=pars[parName]
+      #self.get parses the units
+      v=self.get(parName)["value"]
+      #if par['dist']=='lognormal':
+         #this is sigma^2_lnx
+         #sln2=numpy.log(par["cv"]*par["cv"]+1)
+         #have to multiplied by value to get the derivative 
+         #with respect to lnx
+         #return sln2*v*v
+      #else:
+         #for Gaussian, cv is sigma/value; get sigma by value multiplication
+      try:
+         return par["cv"]*par["cv"]*v*v
+      except KeyError:
+         return 0
+
+      
+   def getMax(lutSE):
+      fm=-1
+      for x in lutSE:
+         if int(lutSE[x])>fm:
+            fm=lutSE[x]
+      return fm
+
+   def getWeights(self,lutSE):
+      #pars=self.parSetup['parameters']
+      wts=numpy.zeros((model.getMax(lutSE)+1))
+      for parName in lutSE:
+         j=lutSE[parName]
+         wts[j]=self.getWeight(parName)
+      return wts
+
+      
+   def getVolumes(self):
+      m=numpy.zeros((len(self.lut)))
+      for p in self.lut:
+         m[self.lut[p]]=self.getVolume(p)
+      return m
+   
+   def getVolume(self,p):
+      pV=self.getVolumePar(p)
+      return self.get(pV)['value']
+
+   def getDerivatives(self,se,i):
+      #return latest point derivatives
+      fse=se[-1][i]
+      #fse is an m-vector
+      return fse*fse
+
+  
+
+   def calculateUncertainty(self,s):
+      
+      #s2out=numpy.zeros(s1.shape[1:])
+      s2=numpy.multiply(s,s)
+      #w=self.getWeights(self.lutSE)
+      w=numpy.ones((self.m))
+      return numpy.sqrt(numpy.dot(s2,w))
+
+   def setValue(self, parName, parValue):
+#change a single parameter parName to value parValue
+#should run applyValues after all values are set
+      pars=self.parSetup['parameters']
+      try:
+         par=pars[parName]
+      except:
+         print(f'Failed to find parameter {parName}')
+         return False
+      try:
+         par['value']=parValue
+      except KeyError:
+         print(f'Failed to set value for {parName}')
+         return False
+      return True
+
+   def setValues(self,parNames,parValues):
+#change a set of parameters in list parNames to 
+#accordingly ordered set of values parValues
+#also recalculates the matrix
+
+      for p,v in zip(parNames,parValues):
+         self.setValue(p,v)
+      self.applyValues()
+   
+   def get(self,parName):
+      pars=self.parSetup['parameters']
+      par=pars[parName]
+      par['name']=parName
+      if "value" in par:
+         return self.getValue(par)
+      if "function" in par:
+         return self.getFunction(par)
+      if "derived" in par:
+         return self.getDerived(par)
+      print('Paramter {} not found!'.format(parName))
+
+   def getValue(self,par):
+
+      v=par["value"]
+      parName=par['name']
+      #convert to seconds
+      try:
+         parUnits=par['unit'].split('/')
+      except (KeyError,IndexError):
+         #no unit given
+         return valueObject(v,parName)
+     
+      timeUnit=self.getTimeUnit()
+
+      try:
+         if parUnits[1]==timeUnit:
+            return valueObject(v,parName)
+      except IndexError:
+         #no / in unit name
+         return valueObject(v,parName)
+
+      if parUnits[1]=='min' and timeUnit=='s':
+         return valueObject(v/60,parName)
+      
+      if parUnits[1]=='s' and timeUnit=='min':
+         return valueObject(60*v,parName)
+
+      if parUnits[1]=='day' and timeUnit=='min':
+         return valueObject(v/24/60,parName)
+
+
+      if parUnits[1]=='hour' and timeUnit=='min':
+         return valueObject(v/60,parName)
+      #no idea what to do
+      return valueObject(v,parName)
+
+   def getFunction(self,par):
+      fName=par['function']
+      #print('[{}]: getFunction({})'.format(par['name'],par['function']))
+      df=self.parSetup['functions'][fName]
+      skip=['type']
+      par1={x:self.get(df[x]) for x in df if x not in skip}
+      if df['type']=='linearGrowth':
+         #print(par1)
+         return function.linearGrowth(par1)
+      if df['type']=='linearGrowthFixedSlope':
+         return function.linearGrowthFixedSlope(par1)
+      if df['type']=='exp':
+         return function.exp(par1)
+         
+      print('Function {}/{} not found!'.format(fName,df))
+
+   def getDerived(self,par):
+      dName=par['derived']
+      d=self.parSetup['derivedParameters'][dName]
+      #print('Derived [{}]: type {}'.format(dName,d['type']))
+      if d['type']=='product':
+         return function.product(self.get(d['a']),self.get(d['b']))
+
+      if d['type']=='power':
+         return function.power(self.get(d['a']),self.get(d['n']))
+      
+      if d['type']=='ratio':
+         return function.ratio(pA=self.get(d['a']),pB=self.get(d['b']))
+
+      if d['type']=='sum':
+         return function.add(pA=self.get(d['a']),pB=self.get(d['b']))
+
+def calculateDerivative(par):
+   #add derivatives if dist(short for distribution) is specified
+   return "dist" in par    
+
+def valueObject(v,parName):
+   #convert everything to functions
+   d0={parName:1}
+   return {'value':v,'derivatives':{parName:1}}
+
+def splitVector(v):
+   if v.find('(')<0:
+      return [v]
+   return v[1:-1].split(',')
+
+def addValue(qdict,compName,v):
+   #add function to compName of dictionary qdict, 
+   #check if compName exists and handle the potential error
+   #lambda functions can't be summed directly, so qdict is a list
+   #that will be merged at matrix generation time
+   try:
+      qdict[compName].append(v)
+   except KeyError:
+      qdict[compName]=[v]
+
+   #also add derivatives
+   #
+   #   for d in dTarget:
+   #      ctarget=self.getSEJ_comp(d,target)
+   #      addValue(ctarget,target,dTarget[d])
+
+
+
+
+def get(timeUnit,par):
+   v=par["value"]
+#convert to seconds
+   try:
+      parUnits=par['unit'].split('/')
+   except (KeyError,IndexError):
+      #no unit given
+      return v
+   
+   try:
+      if parUnits[1]==timeUnit:
+         return v
+   except IndexError:
+      #no / in unit name
+      return v
+   if parUnits[1]=='min' and timeUnit=='s':
+      return v/60
+   
+   if parUnits[1]=='s' and timeUnit=='min':
+      return 60*v
+
+   #no idea what to do
+   return v

pythonScripts/curve_fit_parametri.py

@@ -0,0 +1,640 @@
+import ivp
+import solveMatrix
+import os
+import  cModel_posodabljanje as cModel
+import sys
+import json
+from contextlib import contextmanager
+import numpy as np
+import time
+import scipy.interpolate
+import shutil
+import importlib
+from scipy.optimize import least_squares
+importlib.reload(solveMatrix)
+
+import runSolver
+importlib.reload(runSolver)
+
+def updateSetup(job):
+    setupFileSrc = job['setupFile']
+    setupFile = os.path.join(job['jobDir'], 'setupInput.json')
+    with open(setupFileSrc, 'r') as f:
+        setup = json.load(f)
+    try:
+        setup.update(job['setupUpdates'])
+    except KeyError:
+        pass
+    with open(setupFile, 'w+') as f:
+        f.write(json.dumps(setup))
+    return setupFile
+
+
+def generate_noisy_data(full_sol, noise_std=20.5):
+    full_sol = np.asarray(full_sol)  # Ensure input is a NumPy array
+    random_state = np.random.RandomState(seed=None)
+    
+    # Create highly volatile noise
+    noise = random_state.normal(loc=0, scale=noise_std, size=full_sol.shape) ** 2  # Squared to amplify large deviations
+    noise2 = np.random.laplace(loc=0, scale=noise_std * 10, size=full_sol.shape)  # Increased scale for even more extreme spikes
+    
+    # Introduce highly chaotic scaling factors
+    random_scaling = random_state.uniform(-200, 400, size=full_sol.shape)  # Further extended range for more variation
+    random_exponent = random_state.uniform(4, 12, size=full_sol.shape)  # Increased exponentiation for more instability
+    
+    # Apply extreme, chaotic transformations
+    noisy_data = np.zeros_like(full_sol)
+    for i in range(len(full_sol)):
+        perturbation = random_scaling[i] * (abs(noise[i]) ** random_exponent[i]) - noise2[i] * np.sin(full_sol[i])
+        noisy_data[i] = (1 + np.tanh(perturbation)) * full_sol[i] * np.cosh(noise[i])
+        
+        # Introduce frequent large perturbations to increase instability
+        if random_state.rand() < 0.75:  # 30% chance of a drastic shift
+            noisy_data[i] *= random_state.uniform(2, 5)
+    
+    return noisy_data
+
+
+def calculate_residuals(full_sol, noisy_data):
+      """
+      Calculates residuals based on the solution and noisy data.
+      """
+      residuals = np.ravel((noisy_data - full_sol))
+      #print(residuals)
+      return residuals
+
+
+# Updated cost function
+def cost_function(params,parnames,noisy_data,model,startPoint,setup,jobDir):
+    """
+         Cost function that calculates residuals based on the model.
+         """     
+    #print(params)
+    model.setValues(parnames,params)
+    clean_dir(jobDir)
+    t,sol,se,qt,sOut,full_t,full_sol=runSolver.solve(model,setup,startPoint,jobDir)
+    residuals = calculate_residuals(np.array(full_sol), noisy_data)
+    return residuals
+
+
+def create_name_value_dict(original_dict):
+        return {
+            val['name']: val['value']
+            for key, val in original_dict.items()
+            if isinstance(val, dict) and 'name' in val and 'value' in val
+        }
+    
+    # Create parameter dictionary
+def clean_dir(jobDir):
+      
+    shutil.rmtree(jobDir)
+    os.mkdir(jobDir)
+
+
+
+#PRENOS ZAČETNIH PODATKOV 
+##############################################################################################################################################
+
+fh = os.path.expanduser("~")
+jobDir = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati","curve_fit")
+srcDir = "NONE"
+setup_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'setup', 'setupMinute.json')
+model_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'models', 'cDiazepam.json')
+parameter_file1 = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'models', 'cDiazepam_parameters.json')
+
+
+# Prvi model s prvim parameter file
+model1 = cModel.model()
+model1.parse(model_file, parameter_file1)
+setup1 = runSolver.parseSetup(setup_file)
+name_value_dict1 = create_name_value_dict(model1.parSetup['parameters'])
+
+
+# Lahko zdaj uporabiš name_value_dict1 in name_value_dict2 ločeno
+
+
+ # Excluded parameters
+vse_parametri = {
+    'commentsInput', 'venousInput', '_venousInput', 'inputA', 'inputTau', 'commentPC', 'adiposePC', 'brainPC',
+    'heartPC', 'kidneyPC', 'liverPC', 'lungPC', 'musclePC', 'remainderPC', 'skinPC', 'splanchnicPC',
+    'stomachPC', 'testesPC', 'commentFlows', 'flowNotes', 'adiposeFlow', 'brainFlow', 'heartFlow',
+    'kidneyFlow', 'liverInFlow', 'liverOutFlow', 'gutOutFlow', 'totalFlow', 'muscleFlow', 'skinFlow',
+    'splanchnicFlow', 'stomachFlow', 'testesFlow', 'remainderFlow', 'adiposeVolume', 'brainVolume',
+    'heartVolume', 'kidneyVolume', 'liverVolume', 'lungVolume', 'muscleVolume', 'skinVolume',
+    'splanchnicVolume', 'stomachVolume', 'testesVolume', 'remainderVolume', 'venousVolume',
+    'arterialVolume', 'liverToExcrementNotes', 'k1', 'one', 'zero', 'two'
+}
+excluded_params1 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume"}
+#excluded_params1={}
+    # Create initial guesses without excluded parameters
+initial_guesses = np.array(
+        [val for par, val in name_value_dict1.items() if par not in excluded_params1],
+        dtype=np.float64
+    )
+
+    # Create list of parameter names without excluded
+param_names = [par for par in name_value_dict1.keys() if par not in excluded_params1]
+initial_pars = np.array([x for x in initial_guesses])
+#initial_pars[3]*=1.1
+
+#print("kolicnik")
+#print(initial_guesses/initial_pars)
+#print(param_names)
+
+
+
+# TO NAREDI REŠITVE Z ZAČETNIMI PARAMETRI
+start_point= runSolver.findStartPoint("NONE",setup1)
+#model1.setValues(param_names,initial_pars)
+clean_dir(jobDir)
+t,sol,se,qt,sOut,full_t,full_sol = runSolver.solve(model1,setup1,start_point,jobDir)
+clean_dir(jobDir)
+
+
+# Step 4: Create a new dictionary for the optimized parameters
+# Map the optimized parameters back to the correct order in the original parameter dictionary
+optimized_params_dict1 = {par: initial_guesses[i] for i, par in enumerate(param_names)}
+
+# Step 5: Include the excluded parameters with their original values
+for par in excluded_params1:
+    optimized_params_dict1[par] = name_value_dict1[par]
+
+# Step 6: Ensure that everything stays in order in the final dictionary
+# This will maintain the order of parameters as they appear in the original `name_value_dict2`
+final_dict1 = {par: optimized_params_dict1.get(par, name_value_dict1[par]) for par in name_value_dict1}
+
+
+#################################################################################################################333
+
+
+
+
+
+
+# Z DRUGIMI PARAMETRI
+##########################################################################################################################
+
+fh = os.path.expanduser("~")
+# Drugi model z drugim parameter file
+parameter_file2 = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'models', 'cDiazepam_parameters1.json')
+model2 = cModel.model()
+model2.parse(model_file, parameter_file2)
+setup2 = runSolver.parseSetup(setup_file)
+name_value_dict2 = create_name_value_dict(model2.parSetup['parameters'])
+
+ # Excluded parameters
+excluded_params2 = {'venousInput',"heartPC","kidneyPC","remainderPC","skinPC","splanchnicPC","stomachPC","testesPC","one","venousVolume","heartVolume","brainVolume","adiposeVolume"}
+#excluded_params2={}
+
+# Step 1: Filter out excluded parameters for initial guesses
+initial_guesses2 = np.array(
+    [val for par, val in name_value_dict2.items() if par not in excluded_params2],
+    dtype=np.float64
+)
+
+param_names2 = [par for par in name_value_dict2.keys() if par not in excluded_params2]
+initial_pars2 = np.array([x for x in initial_guesses2])
+
+# Step 4: Create a new dictionary for the optimized parameters
+# Map the optimized parameters back to the correct order in the original parameter dictionary
+optimized_params_dict2 = {par: initial_guesses2[i] for i, par in enumerate(param_names2)}
+
+# Step 5: Include the excluded parameters with their original values
+for par in excluded_params2:
+    optimized_params_dict2[par] = name_value_dict2[par]
+
+# Step 6: Ensure that everything stays in order in the final dictionary
+# This will maintain the order of parameters as they appear in the original `name_value_dict2`
+final_dict2 = {par: optimized_params_dict2.get(par, name_value_dict2[par]) for par in name_value_dict2}
+
+# Step 2: Run optimization
+clean_dir(jobDir)
+lower_bound_value = 0    # Example: all parameters must be ≥ 0
+upper_bound_value = 1000   # Example: all parameters must be ≤ 10
+
+# Create bounds arrays of the same length as initial_guesses2
+lower_bounds = np.full_like(initial_guesses2, lower_bound_value)
+upper_bounds = np.full_like(initial_guesses2, upper_bound_value)
+
+start_point2= runSolver.findStartPoint("NONE",setup2)
+#t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
+from scipy.optimize import curve_fit
+import numpy as np
+
+# Define the wrapper function for curve_fit
+def wrapped_cost_function(xdata, *param_values_and_args):
+    """
+    Curve fitting wrapper function that adapts the cost function to work with curve_fit.
+    """
+    # Separate parameter values from extra arguments
+    param_values = param_values_and_args[:len(param_names2)]  # Extract parameter values
+    model, startPoint, setup, jobDir = param_values_and_args[len(param_names2):]  # Extract extra arguments
+
+    # Set parameter values in the model
+    model.setValues(param_names2, param_values)
+    clean_dir(jobDir)  # Clean job directory before solving
+
+    # Solve the model
+    t, sol, se, qt, sOut, full_t, full_sol = runSolver.solve(model, setup, startPoint, jobDir)
+
+    return np.ravel(full_sol)  # Flatten the output for curve_fit
+
+# Prepare extra arguments (pack model and related arguments in a tuple)
+extra_args = (model2, start_point2, setup2, jobDir)
+
+# Use `curve_fit`, passing extra arguments through a lambda function
+optimized_params3,  covariance, infodict, errmsg, success = curve_fit(
+    lambda xdata, *param_values: wrapped_cost_function(xdata, *param_values, *extra_args),
+    xdata=np.arange(len(full_sol)),  # Explicit x-data (index of time points or data points)
+    ydata=np.ravel(full_sol),  # Explicit y-data (flattened model output)
+    p0=initial_guesses2,  # Initial parameter guesses
+    bounds=(lower_bounds, upper_bounds),  # Parameter bounds
+     full_output=True  # Get additional output
+)
+
+
+
+# Extract the number of iterations from the info dictionary
+num_iterations = infodict.get('nfev', None)  # 'nfev' is the number of function evaluations (which correlates to iterations)
+print(f"Number of iterations: {num_iterations}")
+
+
+
+# Step 3: Retrieve optimized parameters
+#optimized_params3 = result.x
+#print(result.x)
+# Step 4: Create a new dictionary for the optimized parameters
+# Map the optimized parameters back to the correct order in the original parameter dictionary
+optimized_params_dict3 = {par: optimized_params3[i] for i, par in enumerate(param_names2)}
+
+# Step 5: Include the excluded parameters with their original values
+for par in excluded_params2:
+    optimized_params_dict3[par] = name_value_dict2[par]
+
+# Step 6: Ensure that everything stays in order in the final dictionary
+# This will maintain the order of parameters as they appear in the original `name_value_dict2`
+final_optimized_dict3 = {par: optimized_params_dict3.get(par, name_value_dict2[par]) for par in name_value_dict2}
+
+# Now, final_optimized_dict contains the optimized values in the same order as in `name_value_dict2`
+print(name_value_dict2)
+print(final_optimized_dict3)
+
+vrednosti3 = np.array(
+        [val for par, val in final_optimized_dict3.items()],
+        dtype=np.float64
+    )
+
+param_names3 = [par for par in final_optimized_dict3.keys()]
+#model2.setValues(param_names3,vrednosti3)
+#################################################################################################################################
+# PREVRBA ČE SO 3 različne rešitve
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol1 = runSolver.solve(model1,setup1,start_point,jobDir)
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol2 = runSolver.solve(model2,setup2,start_point2,jobDir)
+
+
+#model2.setValues(param_names3,vrednosti3)
+#clean_dir(jobDir)
+#t,sol,se,qt,sOut,full_t,full_sol3 = runSolver.solve(model2,setup2,start_point,jobDir)
+
+
+#print(np.array(full_sol2)/np.array(full_sol1))
+#print(np.array(full_sol3)/np.array(full_sol1))
+#print(np.array(full_sol3)/np.array(full_sol2))
+
+
+#print(initial_guesses2/initial_guesses)
+#print(optimized_params3/initial_guesses2)
+#print(optimized_params3/initial_guesses)
+##################################################################################################################################
+
+
+
+
+# SHRANIMO REŠITVE ZA PARAMETRE
+
+
+def create_or_clean_dir(directory):
+    """Create the directory if it doesn't exist, otherwise clean it."""
+    if os.path.exists(directory):
+        shutil.rmtree(directory)  # Remove the existing directory and its contents
+    os.makedirs(directory)  # Create a fresh directory
+
+# Example structure to match your requested output format
+def save_parameters(file_path, param_dict):
+    """
+    Overwrites the original file with the updated parameters.
+
+    Parameters:
+        file_path (str): The path where the updated parameters will be saved.
+        param_dict (dict): The updated parameters to save.
+    """
+    # Ensure the directory exists
+    os.makedirs(os.path.dirname(file_path), exist_ok=True)
+
+    # Open the original file and load its content to preserve its structure
+    with open(file_path, 'r') as f:
+        data = json.load(f)
+
+    # Update the 'parameters' field with the new parameters
+    data['parameters'] = param_dict
+
+    # Save the updated structure back to the same file
+    with open(file_path, 'w') as f:
+        json.dump(data, f, indent=4)
+
+    print(f"Updated parameters have been written to {file_path}")
+    return file_path  # Make sure the file path is returned
+
+# Define unique subdirectories
+jobDir1 = os.path.join(jobDir, "run1")
+jobDir2 = os.path.join(jobDir, "run2")
+jobDir3 = os.path.join(jobDir, "run3")
+
+# Ensure directories exist and are clean
+create_or_clean_dir(jobDir1)
+create_or_clean_dir(jobDir2)
+create_or_clean_dir(jobDir3)
+
+
+
+#ZA ORIGNAL
+# Solve and save results in respective directories
+t, sol, se, qt, sOut, full_t, full_sol1 = runSolver.solve(model1, setup1, start_point, jobDir1)
+# Define file paths for the new parameter file
+new_param_file1 = os.path.join(jobDir1, "parameters.json")
+# Update parameters and save them to the new file
+model1.updateParameters(final_dict1, parameter_file1, new_param_file1)
+# Save updated parameters to the respective directory
+save_parameters(os.path.join(jobDir1, "parameters.json"), model1.parSetup['parameters'])
+
+
+
+
+#ZA DRUGI ORIGINAL
+new_param_file2 = os.path.join(jobDir2, "parameters.json")
+t, sol, se, qt, sOut, full_t, full_sol2 = runSolver.solve(model2, setup2, start_point, jobDir2)
+model2.updateParameters(final_dict2, parameter_file2, new_param_file2)
+save_parameters(os.path.join(jobDir2, "parameters.json"), model2.parSetup['parameters'])
+
+
+
+
+
+
+
+
+
+
+# Posodobljeni parametri in rešitev
+new_param_file3 = os.path.join(jobDir3, "updated_parameters.json")
+model2.setValues(param_names3, vrednosti3)
+t, sol, se, qt, sOut, full_t, full_sol3 = runSolver.solve(model2, setup2, start_point, jobDir3)
+model2.updateParameters(final_optimized_dict3, parameter_file2, new_param_file3)
+# Save parameters and immediately store the path for further use
+param_file3 = save_parameters(os.path.join(jobDir3, "updated_parameters.json"), model2.parSetup['parameters'])
+
+# Now you can directly use param_file3 in further processing
+print(f"Parameters for run3 saved at: {param_file3}")
+
+
+########################################################################################################################
+
+
+
+
+
+
+
+
+
+
+
+#ZGRADIMO 3 MODEL (da bo lažje pol risat)
+##############################################################################################################################################
+# param_file3 already contains the full path to "parameters.json"
+import os
+import glob
+directory = os.path.dirname(param_file3)
+
+
+
+jobDir3 = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen',"rezultati","curve_fit","run3")
+# Make sure param_file3 contains the correct file path, including file name.
+# If param_file3 only has the directory, append the file name
+parameter_file3 = os.path.join(directory, "updated_parameters.json")  # Specify the file name
+
+# Check if it's a valid file
+if os.path.isfile(parameter_file3):
+    with open(parameter_file3, 'r') as f:
+        # Your code to process the file
+        pass
+else:
+    print(f"Error: {parameter_file3} is not a valid file.")
+import os
+import glob
+
+def clean_files(directory):
+    """Deletes all .txt and .csv files in the given directory."""
+    # Use glob to find all .txt and .csv files in the directory
+    txt_files = glob.glob(os.path.join(directory, "*.txt"))
+    csv_files = glob.glob(os.path.join(directory, "*.csv"))
+    
+    # Combine both lists of files
+    all_files = txt_files + csv_files
+    
+    # Loop through the list of files and delete each one
+    for file in all_files:
+        try:
+            os.remove(file)
+            print(f"Deleted: {file}")
+        except Exception as e:
+            print(f"Error deleting {file}: {e}")
+
+clean_files(jobDir3)
+
+clean_files(jobDir)
+clean_files(jobDir1)
+
+clean_files(jobDir2)
+
+#Saves alll the necessary information for drawing in the right files
+runSolver.main([setup_file,model_file,parameter_file2,srcDir],jobDir2)
+runSolver.main([setup_file,model_file,parameter_file1,srcDir],jobDir1)
+runSolver.main([setup_file,model_file,parameter_file3,srcDir],jobDir3)
+
+########################################################################################################3333
+
+
+
+
+
+
+
+
+
+#RISANJE
+########################################################################################################################
+import matplotlib.pyplot as plt
+job_configs = {
+    'Osnovni': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','curve_fit',"run1")
+    },
+    'Osnovni2': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','curve_fit','run2')
+    },
+    'Posodobljeni_parametri': {
+        'jobDir': os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', 'rezultati','curve_fit','run3')
+    }
+}
+
+def getModel(solution, modelName):
+    """
+    Load and parse the model from the given solution dictionary using the modelName.
+    """
+    Q = solution[modelName]  # Retrieve the solution dictionary for the specified model
+    model = cModel.model()  # Create an instance of the cModel class
+    setupFile = Q['setup']  # Get the setup file path from the solution
+    modelFile = Q['model']  # Get the model file path from the solution
+    parameterFile = Q['parameters']  # Get the parameter file path from the solution
+    model.parse(modelFile, parameterFile)  # Parse the model file with the given parameters
+    return model  # Return the loaded model
+
+
+def mergeSolutions(seq):
+    """
+    Merge multiple solution dictionaries into a single dictionary.
+    """
+    out = {}
+    for v in ['t', 'sol', 'se', 'qt', 'sOut']:  # Merge arrays from each solution
+        out[v] = np.concatenate([x[v] for x in seq])
+    for v in ['lut', 'lutSE', 'setup', 'model', 'parameters', 'qt', 'sOut']:  # Use data from the last solution for these keys
+        out[v] = seq[-1][v]
+    return out  # Return the merged dictionary
+
+
+# Load and merge solutions
+solution = {}
+for modelName, job in job_configs.items():
+    seq = [runSolver.loadSolutionFromDir(job['jobDir'], True)]
+    solution[modelName] = mergeSolutions(seq)
+
+def analyze_model(model, setup):
+    """
+    Perform matrix operations and print results.
+    """
+    tscale = runSolver.getScale(setup)  # Get the time scale from the setup
+    
+
+    
+    model.inspect()  # Inspect the model
+    
+    nt = setup['nt']  # Number of time points
+    qtmax = 1  # Maximum time (minute)
+    qt = np.linspace(0, qtmax, nt)  # Generate time points
+    par = 'venousInput'  # Parameter to plot
+
+    # Plot parameters
+    try:
+        hw = model.get(par)  # Get the parameter from the model
+        ht = [10 * hw['value'](x) for x in qt]  # Calculate parameter values over time
+        plt.plot(qt / tscale, ht)  # Plot the parameter values
+    except (KeyError, TypeError):  # Handle errors if the parameter is not found
+        pass
+
+    # Measure performance of matrix operations
+    start_time = time.time()  # Record start time
+    for i in range(100000):  # Perform matrix operations 100,000 times
+        model.M(1e7)  # Call the matrix operation
+    end_time = time.time()  # Record end time
+
+    fM = model.M(0)  # Get the matrix from the model
+    
+    np.set_printoptions(suppress=True, precision=2, linewidth=150)  # Set NumPy print options
+    np.set_printoptions(suppress=False)  # Reset NumPy print options
+
+    v, Q = np.linalg.eig(fM)  # Perform eigenvalue decomposition
+    Q1 = np.linalg.inv(Q)  # Calculate the inverse of the eigenvector matrix
+    D = np.diag(v)  # Create a diagonal matrix of eigenvalues
+
+    t = np.linspace(0, 100, 101)  # Generate time points for plotting
+    fy = [model.u(x)[14] for x in t]  # Calculate model output over time
+    plt.figure()  # Create a new figure
+    plt.plot(fy)  # Plot the model output
+    fu = model.u(0)  # Get the model output at time 0
+    plt.show()  # Display the plot
+    # Restore stdout
+
+def plot_results(solution, modelName):
+    """
+    Plot results for the specified model from the solution.
+    """
+    model = getModel(solution, modelName)  # Load the model
+    setup = solution[modelName]['setup']  # Get the setup from the solution
+    tscale = runSolver.getScale(setup)  # Get the time scale
+
+    name = ['venous', 'adipose', 'brain', 'heart', 'kidney', 'liver', 'lung', 'muscle', 'skin', 'stomach', 'splanchnic', "arterial","remainder","excrement"]  # Compartment names
+    tmax = solution[modelName]['t'][-1]  # Get the maximum time from the solution
+
+    # Define colors and shading for models
+    models = {
+        'Osnovni': {'color': 'orange', 'shadeColor': 'red'},
+        'Osnovni2': {'color': 'blue', 'shadeColor': 'green'},
+        'Posodobljeni_parametri': {'color': 'black', 'shadeColor': 'yellow'}
+    }
+
+    fig, axs = plt.subplots(5, 3, figsize=(15, 20))  # Create a grid of subplots
+
+    for i in range(len(name)):  # Loop over each compartment
+        row = i // 3  # Determine row index
+        col = i % 3  # Determine column index
+        ax = axs[row, col]  # Get the subplot
+
+        for m in models:  # Loop over each model
+            fM = models[m]  # Get model configuration
+            Q = solution[m]  # Get solution for the model
+            v = name[i]  # Get the compartment name
+
+            try:
+                j = Q['lut'][v]  # Get the index for the compartment
+            except KeyError:
+                try:
+                    v1 = alias[v]  # Handle alias if needed
+                    j = Q['lut'][v1]  # Get the index for the alias
+                except KeyError:
+                    continue
+
+            fy = Q['sol'][:, j]  # Get the solution for the compartment
+            fe = Q['se'][:, j]  # Get the standard error for the compartment
+            t = Q['t']  # Get the time points
+
+            # Plot the mean values and confidence intervals
+            ax.plot(t / tscale, fy, color=fM['color'], label=f'{m} sol')
+            ax.fill_between(t / tscale, fy - fe, fy + fe, color=fM['shadeColor'], alpha=0.1)  # Shaded area for confidence intervals
+            ax.plot(t / tscale, fy - fe, color=fM['shadeColor'], linewidth=1, alpha=0.2)  # Lower bound
+            ax.plot(t / tscale, fy + fe, color=fM['shadeColor'], linewidth=1, alpha=0.2)  # Upper bound
+
+        # Find the maximum y-value including confidence intervals
+        max_y_value = max(np.max(fy + fe), np.max(fy - fe))  
+        ax.set_ylim([0, min(max_y_value, 10000)])  # Set y-axis limit to max value or 10000, whichever is smaller
+        ax.set_xlim([0, 1.1 * tmax / tscale])  # Set x-axis limits
+        ax.set_xlabel(setup['tUnit'])  # Set x-axis label
+        ax.set_title(name[i])  # Set plot title
+        ax.legend()  # Add legend
+
+#    output_file = os.path.join(fh, 'Documents', 'Sola', 'IJS', 'PBPK_ociscen', f'{modelName}_results.pdf')
+    plt.tight_layout()
+#    plt.savefig(output_file)  # Save the figure
+    plt.show()  # Display the plot
+
+
+
+# Extract the number of iterations from the info dictionary
+num_iterations = infodict.get('nfev', None)  # 'nfev' is the number of function evaluations (which correlates to iterations)
+print(f"Number of iterations: {num_iterations}")
+# Analyze and plot results for the specified models
+for modelName in job_configs.keys():
+    if modelName == 'Osnovni':  # Analyze only the specified model
+        analyze_model(getModel(solution, modelName), solution[modelName]['setup'])
+        plot_results(solution, modelName)

rezultati/curve_fit/run1/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
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rezultati/curve_fit/run2/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
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rezultati/run3/parameters.json → rezultati/curve_fit/run3/parameters.json

@@ -23,13 +23,13 @@
         },
         "commentPC": "X",
         "adiposePC": {
-            "value": 1.7465988293694654,
+            "value": 218.1815909221639,
             "dist": "lognormal",
             "cv": 0.3,
             "name": "adiposePC"
         },
         "brainPC": {
-            "value": -21.595129329777393,
+            "value": 0.6743841035095305,
             "dist": "lognormal",
             "cv": 0.3,
             "name": "brainPC"
@@ -43,15 +43,15 @@
             "name": "kidneyPC"
         },
         "liverPC": {
-            "value": 73.43342162640477,
+            "value": 7.172807904782884,
             "name": "liverPC"
         },
         "lungPC": {
-            "value": 5.294331096692011,
+            "value": 5.29459691835908,
             "name": "lungPC"
         },
         "musclePC": {
-            "value": 92.2299727216926,
+            "value": 300.2280320612966,
             "name": "musclePC"
         },
         "remainderPC": {
@@ -79,27 +79,27 @@
         "commentFlows": "X",
         "flowNotes": "liverOutFlow is sum of liver,splanchnic and stomach",
         "adiposeFlow": {
-            "value": 2.174584920485238,
+            "value": 2.0995625885549836,
             "unit": "ml/min",
             "name": "adiposeFlow"
         },
         "brainFlow": {
-            "value": 0.7347954552044431,
+            "value": 1.006747964240166,
             "unit": "ml/min",
             "name": "brainFlow"
         },
         "heartFlow": {
-            "value": 5.973143661549732,
+            "value": 5.991169953438709,
             "unit": "ml/min",
             "name": "heartFlow"
         },
         "kidneyFlow": {
-            "value": 9.438333587016956,
+            "value": 8.045125957935333,
             "unit": "ml/min",
             "name": "kidneyFlow"
         },
         "liverInFlow": {
-            "value": 36.299975332476535,
+            "value": 4.439638876424774,
             "unit": "ml/min",
             "name": "liverInFlow"
         },
@@ -112,37 +112,37 @@
             "name": "gutOutFlow"
         },
         "totalFlow": {
-            "value": 80.27193016146373,
+            "value": 80.15595121578058,
             "unit": "ml/min",
             "name": "totalFlow"
         },
         "muscleFlow": {
-            "value": 18.08766250777834,
+            "value": 24.28187063833492,
             "unit": "ml/min",
             "name": "muscleFlow"
         },
         "skinFlow": {
-            "value": 8.644953418972285,
+            "value": 8.49414665258744,
             "unit": "ml/min",
             "name": "skinFlow"
         },
         "splanchnicFlow": {
-            "value": 18.916221586431863,
+            "value": 3.4958501465638716,
             "unit": "ml/min",
             "name": "splanchnicFlow"
         },
         "stomachFlow": {
-            "value": -28.780336588095842,
+            "value": 0.029874094495784567,
             "unit": "ml/min",
             "name": "stomachFlow"
         },
         "testesFlow": {
-            "value": -7.153370524280696,
+            "value": 0.31648763625768067,
             "unit": "ml/min",
             "name": "testesFlow"
         },
         "remainderFlow": {
-            "value": 4.91,
+            "value": 10.850053519164424,
             "unit": "ml/min",
             "name": "remainderFlow"
         },
@@ -162,47 +162,47 @@
             "name": "heartVolume"
         },
         "kidneyVolume": {
-            "value": 0.7216561223489145,
+            "value": 0.6130980877965343,
             "unit": "g",
             "name": "kidneyVolume"
         },
         "liverVolume": {
-            "value": 79.02614901847276,
+            "value": 9.57721143352948,
             "unit": "g",
             "name": "liverVolume"
         },
         "lungVolume": {
-            "value": 1.1928692237387737,
+            "value": 1.1926846459312106,
             "unit": "g",
             "name": "lungVolume"
         },
         "muscleVolume": {
-            "value": 136.96546950816472,
+            "value": 183.49790794877356,
             "unit": "g",
             "name": "muscleVolume"
         },
         "skinVolume": {
-            "value": 51.77227525216925,
+            "value": 50.7907779652884,
             "unit": "g",
             "name": "skinVolume"
         },
         "splanchnicVolume": {
-            "value": 13.617069468689676,
+            "value": 2.5124278822927564,
             "unit": "g",
             "name": "splanchnicVolume"
         },
         "stomachVolume": {
-            "value": -16.196226290960496,
+            "value": 0.016783598017874313,
             "unit": "g",
             "name": "stomachVolume"
         },
         "testesVolume": {
-            "value": -9.140409459100297,
+            "value": 0.4037566293871145,
             "unit": "g",
             "name": "testesVolume"
         },
         "remainderVolume": {
-            "value": 15.319206674351369,
+            "value": 33.79422185658802,
             "unit": "g",
             "name": "remainderVolume"
         },
@@ -214,13 +214,13 @@
             "name": "venousVolume"
         },
         "arterialVolume": {
-            "value": 12.06094378520841,
+            "value": 12.12168846959525,
             "unit": "g",
             "name": "arterialVolume"
         },
         "liverToExcrementNotes": "CL=422 ml/min,PC=9.1,f=0.15,V=11g->k1=0.0105/s",
         "k1": {
-            "value": -0.2543049806392662,
+            "value": 0.010414896050882904,
             "unit": "1/s",
             "name": "k1"
         },

rezultati/curve_fit/run3/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
+#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
+#Lut (SE) ['adiposePC', 'skinPC', 'brainPC', 'venousVolume']
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rezultati/run3/updated_parameters.json → rezultati/curve_fit/run3/updated_parameters.json

@@ -23,13 +23,13 @@
         },
         "commentPC": "X",
         "adiposePC": {
-            "value": 1.7465988293694654,
+            "value": 218.1815909221639,
             "dist": "lognormal",
             "cv": 0.3,
             "name": "adiposePC"
         },
         "brainPC": {
-            "value": -21.595129329777393,
+            "value": 0.6743841035095305,
             "dist": "lognormal",
             "cv": 0.3,
             "name": "brainPC"
@@ -43,15 +43,15 @@
             "name": "kidneyPC"
         },
         "liverPC": {
-            "value": 73.43342162640477,
+            "value": 7.172807904782884,
             "name": "liverPC"
         },
         "lungPC": {
-            "value": 5.294331096692011,
+            "value": 5.29459691835908,
             "name": "lungPC"
         },
         "musclePC": {
-            "value": 92.2299727216926,
+            "value": 300.2280320612966,
             "name": "musclePC"
         },
         "remainderPC": {
@@ -79,27 +79,27 @@
         "commentFlows": "X",
         "flowNotes": "liverOutFlow is sum of liver,splanchnic and stomach",
         "adiposeFlow": {
-            "value": 2.174584920485238,
+            "value": 2.0995625885549836,
             "unit": "ml/min",
             "name": "adiposeFlow"
         },
         "brainFlow": {
-            "value": 0.7347954552044431,
+            "value": 1.006747964240166,
             "unit": "ml/min",
             "name": "brainFlow"
         },
         "heartFlow": {
-            "value": 5.973143661549732,
+            "value": 5.991169953438709,
             "unit": "ml/min",
             "name": "heartFlow"
         },
         "kidneyFlow": {
-            "value": 9.438333587016956,
+            "value": 8.045125957935333,
             "unit": "ml/min",
             "name": "kidneyFlow"
         },
         "liverInFlow": {
-            "value": 36.299975332476535,
+            "value": 4.439638876424774,
             "unit": "ml/min",
             "name": "liverInFlow"
         },
@@ -112,37 +112,37 @@
             "name": "gutOutFlow"
         },
         "totalFlow": {
-            "value": 80.27193016146373,
+            "value": 80.15595121578058,
             "unit": "ml/min",
             "name": "totalFlow"
         },
         "muscleFlow": {
-            "value": 18.08766250777834,
+            "value": 24.28187063833492,
             "unit": "ml/min",
             "name": "muscleFlow"
         },
         "skinFlow": {
-            "value": 8.644953418972285,
+            "value": 8.49414665258744,
             "unit": "ml/min",
             "name": "skinFlow"
         },
         "splanchnicFlow": {
-            "value": 18.916221586431863,
+            "value": 3.4958501465638716,
             "unit": "ml/min",
             "name": "splanchnicFlow"
         },
         "stomachFlow": {
-            "value": -28.780336588095842,
+            "value": 0.029874094495784567,
             "unit": "ml/min",
             "name": "stomachFlow"
         },
         "testesFlow": {
-            "value": -7.153370524280696,
+            "value": 0.31648763625768067,
             "unit": "ml/min",
             "name": "testesFlow"
         },
         "remainderFlow": {
-            "value": 4.91,
+            "value": 10.850053519164424,
             "unit": "ml/min",
             "name": "remainderFlow"
         },
@@ -162,47 +162,47 @@
             "name": "heartVolume"
         },
         "kidneyVolume": {
-            "value": 0.7216561223489145,
+            "value": 0.6130980877965343,
             "unit": "g",
             "name": "kidneyVolume"
         },
         "liverVolume": {
-            "value": 79.02614901847276,
+            "value": 9.57721143352948,
             "unit": "g",
             "name": "liverVolume"
         },
         "lungVolume": {
-            "value": 1.1928692237387737,
+            "value": 1.1926846459312106,
             "unit": "g",
             "name": "lungVolume"
         },
         "muscleVolume": {
-            "value": 136.96546950816472,
+            "value": 183.49790794877356,
             "unit": "g",
             "name": "muscleVolume"
         },
         "skinVolume": {
-            "value": 51.77227525216925,
+            "value": 50.7907779652884,
             "unit": "g",
             "name": "skinVolume"
         },
         "splanchnicVolume": {
-            "value": 13.617069468689676,
+            "value": 2.5124278822927564,
             "unit": "g",
             "name": "splanchnicVolume"
         },
         "stomachVolume": {
-            "value": -16.196226290960496,
+            "value": 0.016783598017874313,
             "unit": "g",
             "name": "stomachVolume"
         },
         "testesVolume": {
-            "value": -9.140409459100297,
+            "value": 0.4037566293871145,
             "unit": "g",
             "name": "testesVolume"
         },
         "remainderVolume": {
-            "value": 15.319206674351369,
+            "value": 33.79422185658802,
             "unit": "g",
             "name": "remainderVolume"
         },
@@ -214,13 +214,13 @@
             "name": "venousVolume"
         },
         "arterialVolume": {
-            "value": 12.06094378520841,
+            "value": 12.12168846959525,
             "unit": "g",
             "name": "arterialVolume"
         },
         "liverToExcrementNotes": "CL=422 ml/min,PC=9.1,f=0.15,V=11g->k1=0.0105/s",
         "k1": {
-            "value": -0.2543049806392662,
+            "value": 0.010414896050882904,
             "unit": "1/s",
             "name": "k1"
         },

rezultati/least_squares/run1/model.json

@@ -0,0 +1,68 @@
+{
+   "timeUnit":"min",
+   "compartments":["adipose","brain","heart","kidney","liver",
+      "splanchnic","stomach","muscle","skin","testes","remainder","lung",
+      "excrement","arterial","venous"],
+   "commentScaled":"add compartments that only have inputs so they can be scaled to total input",
+   "scaled":["excrement"],
+   "commentParameters":"every parameter must have a value, name is optional and used in SE computation",
+   "volumeComment":"in a compartment w/o volume, value is mass",
+   "volumes":{
+      "adipose":"adiposeVolume",
+      "brain":"brainVolume",
+      "heart":"heartVolume",
+      "kidney":"kidneyVolume",
+      "liver":"liverVolume",
+      "lung":"lungVolume",
+      "muscle":"muscleVolume",
+      "skin":"skinVolume",
+      "splanchnic":"splanchnicVolume",
+      "stomach":"stomachVolume",
+      "testes":"testesVolume",
+      "remainder":"remainderVolume",
+      "venous":"venousVolume",
+      "arterial":"arterialVolume"},
+   "flows":{
+      "(arterial,venous):adipose":"adiposeFlow",
+      "(arterial,venous):brain":"brainFlow",
+      "(arterial,venous):heart":"heartFlow",
+      "(arterial,venous):kidney":"kidneyFlow",
+      "arterial:liver":"liverInFlow",
+      "liver:venous":"liverOutFlow",
+      "(arterial,venous):lung":"totalFlow",
+      "(arterial,venous):muscle":"muscleFlow",
+      "(arterial,venous):skin":"skinFlow",
+      "(arterial,liver):splanchnic":"splanchnicFlow",
+      "(arterial,liver):stomach":"stomachFlow",
+      "(arterial,venous):testes":"testesFlow",
+      "(arterial,venous):remainder":"remainderFlow"},
+   "commentSources":"constants in concentration units per s",
+   "commentHeavyside":"value is mass of exogene/volume of container/duration",
+   "inputs":{
+      "venous":"venousInput"},
+   "commentBindings":"split to flow and diffusion dominated",
+   "bindings": {
+      "flowComments":"group common sources or targets with brackets",
+      "flow":[
+         "(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder)->venous",
+         "(splanchnic,stomach)->liver",
+         "arterial->(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder,splanchnic,stomach)",
+         "venous->lung",
+         "lung->arterial"],
+      "diffusion":{
+         "liver->excrement":"k1"}},
+    "pcComments":"always related to outflow of organs", 
+    "partitionCoefficients":{
+       "adipose":"adiposePC",
+       "brain":"brainPC",
+       "heart":"heartPC",
+       "kidney":"kidneyPC",
+       "liver":"liverPC",
+       "lung":"lungPC",
+       "muscle":"musclePC",
+       "remainder":"remainderPC",
+       "skin":"skinPC",
+       "splanchnic":"splanchnicPC",
+       "stomach":"stomachPC",
+       "testes":"testesPC"}
+}

rezultati/least_squares/run1/parameters.json

@@ -0,0 +1,67 @@
+{
+    "parameters":{
+       "commentsInput":"X",
+       "venousInput":{"value":0.010,"commentUnit":"sameUnitAsVolumes"},
+       "_venousInput":{"function":"venousInput"},
+       "inputA":{"value":0.25e6,"commentUnit":"AU;reported concentrations are in AU/volumeUnit","dist":"normal","cv":0},
+       "inputTau":{"value":1,"commentUnit":"sameAsTimeUnit","dist":"normal","cv":0},
+       "commentPC":"X",
+       "adiposePC":{"value":23.1,"dist":"lognormal","cv":0.3},
+        "brainPC":{"value":2.2,"dist":"lognormal","cv":0.3},
+        "heartPC":{"value":4.3},
+       "kidneyPC":{"value":5.2},
+        "liverPC":{"value":9.1},
+        "lungPC":{"value":5.3},
+        "musclePC":{"value":2.4},
+       "remainderPC":{"value":16.5},
+       "skinPC":{"value":3.2,"dist":"lognormal","cv":0.3},
+        "splanchnicPC":{"value":4.3},
+        "stomachPC":{"value":4.5},
+        "testesPC":{"value":4.7},
+       "commentFlows":"X",
+       "flowNotes":"liverOutFlow is sum of liver,splanchnic and stomach",
+       "adiposeFlow":{"value":2.55,"unit":"ml/min"},
+       "brainFlow":{"value":0.78,"unit":"ml/min"},
+       "heartFlow":{"value":4.2,"unit":"ml/min"},
+       "kidneyFlow":{"value":16.61,"unit":"ml/min"},
+       "liverInFlow":{"value":3.55,"unit":"ml/min"},
+       "liverOutFlow":{"derived":"liverOutFlow"},
+       "gutOutFlow":{"derived":"gutOutFlow"},
+       "totalFlow":{"value":80,"unit":"ml/min"},
+       "muscleFlow":{"value":16.25,"unit":"ml/min"},
+       "skinFlow":{"value":7.1,"unit":"ml/min"},
+       "splanchnicFlow":{"value":20.25,"unit":"ml/min"},
+       "stomachFlow":{"value":1.9,"unit":"ml/min"},
+       "testesFlow":{"value":1.9,"unit":"ml/min"},
+       "remainderFlow":{"value":4.91,"unit":"ml/min"},
+       "adiposeVolume":{"value":10,"unit":"g"},
+       "brainVolume":{"value":1.2,"unit":"g"},
+       "heartVolume":{"value":1,"unit":"g"},
+       "kidneyVolume":{"value":2,"unit":"g"},
+       "liverVolume":{"value":11,"unit":"g"},
+       "lungVolume":{"value":1.2,"unit":"g"},
+       "muscleVolume":{"value":125,"unit":"g"},
+       "skinVolume":{"value":43.8,"unit":"g"},
+       "splanchnicVolume":{"value":15,"unit":"g"},
+       "stomachVolume":{"value":1.1,"unit":"g"},
+       "testesVolume":{"value":2.5,"unit":"g"},
+       "remainderVolume":{"value":15.8,"unit":"g"},
+       "venousVolume":{"value":13.6,"unit":"g","dist":"normal","cv":0},
+       "arterialVolume":{"value":6.8,"unit":"g"},
+       "liverToExcrementNotes":"CL=422 ml/min,PC=9.1,f=0.15,V=11g->k1=0.0105/s",
+       "k1":{"value":0.0105,"unit":"1/s"}},
+  "derivedParameters":{
+     "liverOutFlow":{
+        "type":"sum",
+        "a":"liverInFlow",
+        "b":"gutOutFlow"},
+     "gutOutFlow":{
+        "type":"sum",
+        "a":"splanchnicFlow",
+        "b":"stomachFlow"}
+  },
+  "functions":{
+     "venousInput":{"type":"exp","A":"inputA","tau":"inputTau"}
+  }
+
+}

rezultati/least_squares/run1/qt_step000.txt

@@ -0,0 +1,201 @@
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rezultati/least_squares/run1/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
+#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
+#Lut (SE) ['brainPC', 'adiposePC', 'venousVolume', 'skinPC']
+#	 Slice 0
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+#	 Slice 1
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+#	 Slice 4
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rezultati/least_squares/run1/t_step000.txt

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rezultati/least_squares/run2/model.json

@@ -0,0 +1,68 @@
+{
+   "timeUnit":"min",
+   "compartments":["adipose","brain","heart","kidney","liver",
+      "splanchnic","stomach","muscle","skin","testes","remainder","lung",
+      "excrement","arterial","venous"],
+   "commentScaled":"add compartments that only have inputs so they can be scaled to total input",
+   "scaled":["excrement"],
+   "commentParameters":"every parameter must have a value, name is optional and used in SE computation",
+   "volumeComment":"in a compartment w/o volume, value is mass",
+   "volumes":{
+      "adipose":"adiposeVolume",
+      "brain":"brainVolume",
+      "heart":"heartVolume",
+      "kidney":"kidneyVolume",
+      "liver":"liverVolume",
+      "lung":"lungVolume",
+      "muscle":"muscleVolume",
+      "skin":"skinVolume",
+      "splanchnic":"splanchnicVolume",
+      "stomach":"stomachVolume",
+      "testes":"testesVolume",
+      "remainder":"remainderVolume",
+      "venous":"venousVolume",
+      "arterial":"arterialVolume"},
+   "flows":{
+      "(arterial,venous):adipose":"adiposeFlow",
+      "(arterial,venous):brain":"brainFlow",
+      "(arterial,venous):heart":"heartFlow",
+      "(arterial,venous):kidney":"kidneyFlow",
+      "arterial:liver":"liverInFlow",
+      "liver:venous":"liverOutFlow",
+      "(arterial,venous):lung":"totalFlow",
+      "(arterial,venous):muscle":"muscleFlow",
+      "(arterial,venous):skin":"skinFlow",
+      "(arterial,liver):splanchnic":"splanchnicFlow",
+      "(arterial,liver):stomach":"stomachFlow",
+      "(arterial,venous):testes":"testesFlow",
+      "(arterial,venous):remainder":"remainderFlow"},
+   "commentSources":"constants in concentration units per s",
+   "commentHeavyside":"value is mass of exogene/volume of container/duration",
+   "inputs":{
+      "venous":"venousInput"},
+   "commentBindings":"split to flow and diffusion dominated",
+   "bindings": {
+      "flowComments":"group common sources or targets with brackets",
+      "flow":[
+         "(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder)->venous",
+         "(splanchnic,stomach)->liver",
+         "arterial->(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder,splanchnic,stomach)",
+         "venous->lung",
+         "lung->arterial"],
+      "diffusion":{
+         "liver->excrement":"k1"}},
+    "pcComments":"always related to outflow of organs", 
+    "partitionCoefficients":{
+       "adipose":"adiposePC",
+       "brain":"brainPC",
+       "heart":"heartPC",
+       "kidney":"kidneyPC",
+       "liver":"liverPC",
+       "lung":"lungPC",
+       "muscle":"musclePC",
+       "remainder":"remainderPC",
+       "skin":"skinPC",
+       "splanchnic":"splanchnicPC",
+       "stomach":"stomachPC",
+       "testes":"testesPC"}
+}

rezultati/least_squares/run2/parameters.json

@@ -0,0 +1,67 @@
+{
+   "parameters":{
+      "commentsInput":"X",
+      "venousInput":{"value":0.010,"commentUnit":"sameUnitAsVolumes"},
+      "_venousInput":{"function":"venousInput"},
+      "inputA":{"value":0.25e6,"commentUnit":"AU;reported concentrations are in AU/volumeUnit","dist":"normal","cv":0},
+      "inputTau":{"value":1,"commentUnit":"sameAsTimeUnit","dist":"normal","cv":0},
+      "commentPC":"X",
+      "adiposePC":{"value":23.1,"dist":"lognormal","cv":0.3},
+       "brainPC":{"value":2.2,"dist":"lognormal","cv":0.3},
+       "heartPC":{"value":2.3},
+      "kidneyPC":{"value":3.2},
+       "liverPC":{"value":7.1},
+       "lungPC":{"value":6.3},
+       "musclePC":{"value":2.4},
+      "remainderPC":{"value":13.5},
+      "skinPC":{"value":3.2,"dist":"lognormal","cv":0.3},
+       "splanchnicPC":{"value":4.3},
+       "stomachPC":{"value":4.5},
+       "testesPC":{"value":4.7},
+      "commentFlows":"X",
+      "flowNotes":"liverOutFlow is sum of liver,splanchnic and stomach",
+      "adiposeFlow":{"value":2.55,"unit":"ml/min"},
+      "brainFlow":{"value":0.78,"unit":"ml/min"},
+      "heartFlow":{"value":4.2,"unit":"ml/min"},
+      "kidneyFlow":{"value":13.61,"unit":"ml/min"},
+      "liverInFlow":{"value":2.55,"unit":"ml/min"},
+      "liverOutFlow":{"derived":"liverOutFlow"},
+      "gutOutFlow":{"derived":"gutOutFlow"},
+      "totalFlow":{"value":60,"unit":"ml/min"},
+      "muscleFlow":{"value":12.25,"unit":"ml/min"},
+      "skinFlow":{"value":7.1,"unit":"ml/min"},
+      "splanchnicFlow":{"value":12.25,"unit":"ml/min"},
+      "stomachFlow":{"value":1.9,"unit":"ml/min"},
+      "testesFlow":{"value":1.9,"unit":"ml/min"},
+      "remainderFlow":{"value":4.91,"unit":"ml/min"},
+      "adiposeVolume":{"value":8,"unit":"g"},
+      "brainVolume":{"value":1.2,"unit":"g"},
+      "heartVolume":{"value":1,"unit":"g"},
+      "kidneyVolume":{"value":2,"unit":"g"},
+      "liverVolume":{"value":11,"unit":"g"},
+      "lungVolume":{"value":1.2,"unit":"g"},
+      "muscleVolume":{"value":125,"unit":"g"},
+      "skinVolume":{"value":43.8,"unit":"g"},
+      "splanchnicVolume":{"value":15,"unit":"g"},
+      "stomachVolume":{"value":1.1,"unit":"g"},
+      "testesVolume":{"value":2.5,"unit":"g"},
+      "remainderVolume":{"value":15.8,"unit":"g"},
+      "venousVolume":{"value":13.6,"unit":"g","dist":"normal","cv":0},
+      "arterialVolume":{"value":6.8,"unit":"g"},
+      "liverToExcrementNotes":"CL=422 ml/min,PC=9.1,f=0.15,V=11g->k1=0.0105/s",
+      "k1":{"value":0.0105,"unit":"1/s"}},
+ "derivedParameters":{
+    "liverOutFlow":{
+       "type":"sum",
+       "a":"liverInFlow",
+       "b":"gutOutFlow"},
+    "gutOutFlow":{
+       "type":"sum",
+       "a":"splanchnicFlow",
+       "b":"stomachFlow"}
+ },
+ "functions":{
+    "venousInput":{"type":"exp","A":"inputA","tau":"inputTau"}
+ }
+
+}

rezultati/least_squares/run2/qt_step000.txt

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rezultati/least_squares/run2/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
+#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
+#Lut (SE) ['brainPC', 'adiposePC', 'venousVolume', 'skinPC']
+#	 Slice 0
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rezultati/least_squares/run2/setup.json

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rezultati/least_squares/run2/t_step000.txt

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rezultati/least_squares/run3/model.json

@@ -0,0 +1,68 @@
+{
+   "timeUnit":"min",
+   "compartments":["adipose","brain","heart","kidney","liver",
+      "splanchnic","stomach","muscle","skin","testes","remainder","lung",
+      "excrement","arterial","venous"],
+   "commentScaled":"add compartments that only have inputs so they can be scaled to total input",
+   "scaled":["excrement"],
+   "commentParameters":"every parameter must have a value, name is optional and used in SE computation",
+   "volumeComment":"in a compartment w/o volume, value is mass",
+   "volumes":{
+      "adipose":"adiposeVolume",
+      "brain":"brainVolume",
+      "heart":"heartVolume",
+      "kidney":"kidneyVolume",
+      "liver":"liverVolume",
+      "lung":"lungVolume",
+      "muscle":"muscleVolume",
+      "skin":"skinVolume",
+      "splanchnic":"splanchnicVolume",
+      "stomach":"stomachVolume",
+      "testes":"testesVolume",
+      "remainder":"remainderVolume",
+      "venous":"venousVolume",
+      "arterial":"arterialVolume"},
+   "flows":{
+      "(arterial,venous):adipose":"adiposeFlow",
+      "(arterial,venous):brain":"brainFlow",
+      "(arterial,venous):heart":"heartFlow",
+      "(arterial,venous):kidney":"kidneyFlow",
+      "arterial:liver":"liverInFlow",
+      "liver:venous":"liverOutFlow",
+      "(arterial,venous):lung":"totalFlow",
+      "(arterial,venous):muscle":"muscleFlow",
+      "(arterial,venous):skin":"skinFlow",
+      "(arterial,liver):splanchnic":"splanchnicFlow",
+      "(arterial,liver):stomach":"stomachFlow",
+      "(arterial,venous):testes":"testesFlow",
+      "(arterial,venous):remainder":"remainderFlow"},
+   "commentSources":"constants in concentration units per s",
+   "commentHeavyside":"value is mass of exogene/volume of container/duration",
+   "inputs":{
+      "venous":"venousInput"},
+   "commentBindings":"split to flow and diffusion dominated",
+   "bindings": {
+      "flowComments":"group common sources or targets with brackets",
+      "flow":[
+         "(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder)->venous",
+         "(splanchnic,stomach)->liver",
+         "arterial->(adipose,brain,heart,kidney,liver,muscle,skin,testes,remainder,splanchnic,stomach)",
+         "venous->lung",
+         "lung->arterial"],
+      "diffusion":{
+         "liver->excrement":"k1"}},
+    "pcComments":"always related to outflow of organs", 
+    "partitionCoefficients":{
+       "adipose":"adiposePC",
+       "brain":"brainPC",
+       "heart":"heartPC",
+       "kidney":"kidneyPC",
+       "liver":"liverPC",
+       "lung":"lungPC",
+       "muscle":"musclePC",
+       "remainder":"remainderPC",
+       "skin":"skinPC",
+       "splanchnic":"splanchnicPC",
+       "stomach":"stomachPC",
+       "testes":"testesPC"}
+}

rezultati/least_squares/run3/parameters.json

@@ -0,0 +1,257 @@
+{
+    "parameters": {
+        "commentsInput": "X",
+        "venousInput": {
+            "value": 0.01,
+            "commentUnit": "sameUnitAsVolumes",
+            "name": "venousInput"
+        },
+        "_venousInput": {
+            "function": "venousInput"
+        },
+        "inputA": {
+            "value": 250000.0,
+            "commentUnit": "AU;reported concentrations are in AU/volumeUnit",
+            "dist": "normal",
+            "cv": 0
+        },
+        "inputTau": {
+            "value": 1,
+            "commentUnit": "sameAsTimeUnit",
+            "dist": "normal",
+            "cv": 0
+        },
+        "commentPC": "X",
+        "adiposePC": {
+            "value": 218.1815909221639,
+            "dist": "lognormal",
+            "cv": 0.3,
+            "name": "adiposePC"
+        },
+        "brainPC": {
+            "value": 0.6743841035095305,
+            "dist": "lognormal",
+            "cv": 0.3,
+            "name": "brainPC"
+        },
+        "heartPC": {
+            "value": 2.3,
+            "name": "heartPC"
+        },
+        "kidneyPC": {
+            "value": 3.2,
+            "name": "kidneyPC"
+        },
+        "liverPC": {
+            "value": 7.172807904782884,
+            "name": "liverPC"
+        },
+        "lungPC": {
+            "value": 5.29459691835908,
+            "name": "lungPC"
+        },
+        "musclePC": {
+            "value": 300.2280320612966,
+            "name": "musclePC"
+        },
+        "remainderPC": {
+            "value": 13.5,
+            "name": "remainderPC"
+        },
+        "skinPC": {
+            "value": 3.2,
+            "dist": "lognormal",
+            "cv": 0.3,
+            "name": "skinPC"
+        },
+        "splanchnicPC": {
+            "value": 4.3,
+            "name": "splanchnicPC"
+        },
+        "stomachPC": {
+            "value": 4.5,
+            "name": "stomachPC"
+        },
+        "testesPC": {
+            "value": 4.7,
+            "name": "testesPC"
+        },
+        "commentFlows": "X",
+        "flowNotes": "liverOutFlow is sum of liver,splanchnic and stomach",
+        "adiposeFlow": {
+            "value": 2.0995625885549836,
+            "unit": "ml/min",
+            "name": "adiposeFlow"
+        },
+        "brainFlow": {
+            "value": 1.006747964240166,
+            "unit": "ml/min",
+            "name": "brainFlow"
+        },
+        "heartFlow": {
+            "value": 5.991169953438709,
+            "unit": "ml/min",
+            "name": "heartFlow"
+        },
+        "kidneyFlow": {
+            "value": 8.045125957935333,
+            "unit": "ml/min",
+            "name": "kidneyFlow"
+        },
+        "liverInFlow": {
+            "value": 4.439638876424774,
+            "unit": "ml/min",
+            "name": "liverInFlow"
+        },
+        "liverOutFlow": {
+            "derived": "liverOutFlow",
+            "name": "liverOutFlow"
+        },
+        "gutOutFlow": {
+            "derived": "gutOutFlow",
+            "name": "gutOutFlow"
+        },
+        "totalFlow": {
+            "value": 80.15595121578058,
+            "unit": "ml/min",
+            "name": "totalFlow"
+        },
+        "muscleFlow": {
+            "value": 24.28187063833492,
+            "unit": "ml/min",
+            "name": "muscleFlow"
+        },
+        "skinFlow": {
+            "value": 8.49414665258744,
+            "unit": "ml/min",
+            "name": "skinFlow"
+        },
+        "splanchnicFlow": {
+            "value": 3.4958501465638716,
+            "unit": "ml/min",
+            "name": "splanchnicFlow"
+        },
+        "stomachFlow": {
+            "value": 0.029874094495784567,
+            "unit": "ml/min",
+            "name": "stomachFlow"
+        },
+        "testesFlow": {
+            "value": 0.31648763625768067,
+            "unit": "ml/min",
+            "name": "testesFlow"
+        },
+        "remainderFlow": {
+            "value": 10.850053519164424,
+            "unit": "ml/min",
+            "name": "remainderFlow"
+        },
+        "adiposeVolume": {
+            "value": 8,
+            "unit": "g",
+            "name": "adiposeVolume"
+        },
+        "brainVolume": {
+            "value": 1.2,
+            "unit": "g",
+            "name": "brainVolume"
+        },
+        "heartVolume": {
+            "value": 1,
+            "unit": "g",
+            "name": "heartVolume"
+        },
+        "kidneyVolume": {
+            "value": 0.6130980877965343,
+            "unit": "g",
+            "name": "kidneyVolume"
+        },
+        "liverVolume": {
+            "value": 9.57721143352948,
+            "unit": "g",
+            "name": "liverVolume"
+        },
+        "lungVolume": {
+            "value": 1.1926846459312106,
+            "unit": "g",
+            "name": "lungVolume"
+        },
+        "muscleVolume": {
+            "value": 183.49790794877356,
+            "unit": "g",
+            "name": "muscleVolume"
+        },
+        "skinVolume": {
+            "value": 50.7907779652884,
+            "unit": "g",
+            "name": "skinVolume"
+        },
+        "splanchnicVolume": {
+            "value": 2.5124278822927564,
+            "unit": "g",
+            "name": "splanchnicVolume"
+        },
+        "stomachVolume": {
+            "value": 0.016783598017874313,
+            "unit": "g",
+            "name": "stomachVolume"
+        },
+        "testesVolume": {
+            "value": 0.4037566293871145,
+            "unit": "g",
+            "name": "testesVolume"
+        },
+        "remainderVolume": {
+            "value": 33.79422185658802,
+            "unit": "g",
+            "name": "remainderVolume"
+        },
+        "venousVolume": {
+            "value": 13.6,
+            "unit": "g",
+            "dist": "normal",
+            "cv": 0,
+            "name": "venousVolume"
+        },
+        "arterialVolume": {
+            "value": 12.12168846959525,
+            "unit": "g",
+            "name": "arterialVolume"
+        },
+        "liverToExcrementNotes": "CL=422 ml/min,PC=9.1,f=0.15,V=11g->k1=0.0105/s",
+        "k1": {
+            "value": 0.010414896050882904,
+            "unit": "1/s",
+            "name": "k1"
+        },
+        "one": {
+            "value": 1,
+            "name": "one"
+        },
+        "zero": {
+            "value": 0
+        },
+        "two": {
+            "value": 2
+        }
+    },
+    "derivedParameters": {
+        "liverOutFlow": {
+            "type": "sum",
+            "a": "liverInFlow",
+            "b": "gutOutFlow"
+        },
+        "gutOutFlow": {
+            "type": "sum",
+            "a": "splanchnicFlow",
+            "b": "stomachFlow"
+        }
+    },
+    "functions": {
+        "venousInput": {
+            "type": "exp",
+            "A": "inputA",
+            "tau": "inputTau"
+        }
+    }
+}

rezultati/least_squares/run3/qt_step000.txt

@@ -0,0 +1,201 @@
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rezultati/least_squares/run3/sOut_step000.txt

@@ -0,0 +1,3420 @@
+#Shape (201, 16, 4)
+#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
+#Lut (SE) ['brainPC', 'adiposePC', 'venousVolume', 'skinPC']
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+#	 Slice 2
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+#	 Slice 4
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rezultati/least_squares/run3/setup.json

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rezultati/least_squares/run3/t_step000.txt

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rezultati/least_squares/run3/updated_parameters.json

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+{
+    "parameters": {
+        "commentsInput": "X",
+        "venousInput": {
+            "value": 0.01,
+            "commentUnit": "sameUnitAsVolumes",
+            "name": "venousInput"
+        },
+        "_venousInput": {
+            "function": "venousInput"
+        },
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+            "commentUnit": "AU;reported concentrations are in AU/volumeUnit",
+            "dist": "normal",
+            "cv": 0
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+        "inputTau": {
+            "value": 1,
+            "commentUnit": "sameAsTimeUnit",
+            "dist": "normal",
+            "cv": 0
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+        "commentPC": "X",
+        "adiposePC": {
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+            "dist": "lognormal",
+            "cv": 0.3,
+            "name": "adiposePC"
+        },
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+        },
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+        },
+        "skinPC": {
+            "value": 3.2,
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+            "name": "skinPC"
+        },
+        "splanchnicPC": {
+            "value": 4.3,
+            "name": "splanchnicPC"
+        },
+        "stomachPC": {
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+            "name": "stomachPC"
+        },
+        "testesPC": {
+            "value": 4.7,
+            "name": "testesPC"
+        },
+        "commentFlows": "X",
+        "flowNotes": "liverOutFlow is sum of liver,splanchnic and stomach",
+        "adiposeFlow": {
+            "value": 2.0995625885549836,
+            "unit": "ml/min",
+            "name": "adiposeFlow"
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+            "name": "brainVolume"
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+        "two": {
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+    "derivedParameters": {
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+            "type": "sum",
+            "a": "liverInFlow",
+            "b": "gutOutFlow"
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+        "gutOutFlow": {
+            "type": "sum",
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+    },
+    "functions": {
+        "venousInput": {
+            "type": "exp",
+            "A": "inputA",
+            "tau": "inputTau"
+        }
+    }
+}

rezultati/run1/sOut_step000.txt

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-#	 Slice 3
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-#	 Slice 4
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-#	 Slice 5
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-#	 Slice 6
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-#	 Slice 7
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-#	 Slice 8
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-#	 Slice 9
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-#	 Slice 10
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-#	 Slice 11
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-#	 Slice 12
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-#	 Slice 13
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-#	 Slice 14
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-#	 Slice 15
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-#	 Slice 16
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-#	 Slice 17
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-#	 Slice 18
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-#	 Slice 19
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-#	 Slice 20
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-#	 Slice 21
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-#	 Slice 22
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-#	 Slice 23
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-#	 Slice 26
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-#	 Slice 27
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-#	 Slice 28
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-#	 Slice 29
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-#	 Slice 30
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-#	 Slice 32
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-#	 Slice 33
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-#	 Slice 75
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-#	 Slice 76
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-#	 Slice 77
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-#	 Slice 78
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-#	 Slice 79
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-#	 Slice 80
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-#	 Slice 81
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-#	 Slice 82
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-#	 Slice 83
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-#	 Slice 87
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-#	 Slice 88
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-#	 Slice 89
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-#	 Slice 91
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-#	 Slice 99
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-#	 Slice 100
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-#	 Slice 101
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-#	 Slice 104
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-#	 Slice 105
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-#	 Slice 116
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-#	 Slice 117
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-#	 Slice 118
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-#	 Slice 119
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-#	 Slice 120
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-#	 Slice 121
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-#	 Slice 122
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-#	 Slice 123
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rezultati/run1/se_step000.txt

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rezultati/run1/setup.json

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rezultati/run1/sol_step000.txt

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rezultati/run2/sOut_step000.txt

@@ -1,3420 +0,0 @@
-#Shape (201, 16, 4)
-#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
-#Lut (SE) ['brainPC', 'skinPC', 'adiposePC', 'venousVolume']
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-#	 Slice 1
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-#	 Slice 2
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-#	 Slice 3
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-#	 Slice 4
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-#	 Slice 5
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-#	 Slice 6
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-#	 Slice 7
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-#	 Slice 8
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-#	 Slice 9
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-#	 Slice 10
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-#	 Slice 11
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-#	 Slice 12
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-#	 Slice 13
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-#	 Slice 14
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-#	 Slice 15
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-#	 Slice 16
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-#	 Slice 17
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-#	 Slice 18
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-#	 Slice 19
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-#	 Slice 20
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-#	 Slice 21
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-#	 Slice 22
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-#	 Slice 23
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-#	 Slice 24
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-#	 Slice 25
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-#	 Slice 26
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-#	 Slice 27
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-#	 Slice 28
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-#	 Slice 29
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-#	 Slice 30
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-#	 Slice 31
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-#	 Slice 32
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-#	 Slice 64
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-#	 Slice 65
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-#	 Slice 66
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-#	 Slice 67
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-#	 Slice 68
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-#	 Slice 69
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-#	 Slice 70
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-#	 Slice 71
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-#	 Slice 72
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-#	 Slice 73
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-#	 Slice 75
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-#	 Slice 76
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-#	 Slice 77
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-#	 Slice 78
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-#	 Slice 79
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-#	 Slice 80
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-#	 Slice 81
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-#	 Slice 82
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-#	 Slice 83
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-#	 Slice 85
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-#	 Slice 86
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-#	 Slice 87
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-#	 Slice 88
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-#	 Slice 89
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-#	 Slice 90
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-#	 Slice 91
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-#	 Slice 92
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-#	 Slice 96
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-#	 Slice 97
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-#	 Slice 98
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-#	 Slice 99
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-#	 Slice 100
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-#	 Slice 101
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-#	 Slice 102
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-#	 Slice 103
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-#	 Slice 109
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-#	 Slice 110
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-#	 Slice 111
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-#	 Slice 112
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-#	 Slice 116
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-#	 Slice 117
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-#	 Slice 118
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-#	 Slice 119
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-#	 Slice 120
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rezultati/run2/se_step000.txt

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rezultati/run2/setup.json

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rezultati/run3/sOut_step000.txt

@@ -1,3420 +0,0 @@
-#Shape (201, 16, 4)
-#Lut ['adipose', 'brain', 'heart', 'kidney', 'liver', 'splanchnic', 'stomach', 'muscle', 'skin', 'testes', 'remainder', 'lung', 'excrement', 'arterial', 'venous', 'total']
-#Lut (SE) ['brainPC', 'skinPC', 'adiposePC', 'venousVolume']
-#	 Slice 0
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-#	 Slice 1
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-#	 Slice 2
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-#	 Slice 3
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-#	 Slice 4
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-#	 Slice 5
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-#	 Slice 6
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-#	 Slice 7
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-#	 Slice 8
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-#	 Slice 9
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-#	 Slice 10
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-#	 Slice 11
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-#	 Slice 12
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-#	 Slice 13
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-#	 Slice 14
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-#	 Slice 15
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-#	 Slice 16
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-#	 Slice 17
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-#	 Slice 18
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-#	 Slice 19
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-#	 Slice 20
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-#	 Slice 21
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-#	 Slice 22
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-#	 Slice 23
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-#	 Slice 24
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-#	 Slice 25
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-#	 Slice 26
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-#	 Slice 27
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-#	 Slice 28
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-#	 Slice 29
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-#	 Slice 30
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-#	 Slice 31
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-#	 Slice 64
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-#	 Slice 65
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-#	 Slice 66
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-#	 Slice 67
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-#	 Slice 68
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-#	 Slice 72
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-#	 Slice 85
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-#	 Slice 86
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-#	 Slice 87
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-#	 Slice 88
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-#	 Slice 89
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-#	 Slice 95
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-#	 Slice 96
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-#	 Slice 97
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-#	 Slice 98
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-#	 Slice 99
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-#	 Slice 100
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-#	 Slice 101
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-#	 Slice 102
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-#	 Slice 118
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-#	 Slice 119
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rezultati/run3/se_step000.txt

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rezultati/run3/setup.json

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setup/setupMinute.json

@@ -1,9 +1,11 @@
-{"method":"LSODA",
+{"_method":"LSODA",
 "atol":1e-8,
 "rtol":1e-8,
-"mode":"IVPSimultaneous",
+"mode":"solveMatrix",
+"method":"separately",
 "nt":201,
 "tmax":1,
 "tUnit":"min",
-"stride":{"length":1,"tUnit":"min"}
+"stride":{"length":1,"tUnit":"min"},
+"useStored":0
 }

setup/setupMonth.json

@@ -1,7 +1,9 @@
-{"method":"LSODA",
+{"_method":"LSODA",
 "atol":1e-8,
 "rtol":1e-8,
-"mode":"IVPSimultaneous",
+"_mode":"IVPSimultaneous",
+"mode":"solveMatrix",
+"method":"separately",
 "nt":201,
 "tmax":1,
 "tUnit":"month",