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Examples/python/simulation/ex007_CoreShellNanoparticles/CoreShellNanoparticles.py

+# IsGISAXS011 example: Core shell nanoparticles
+import sys
+import os
+import numpy
+import gzip
+
+sys.path.append(os.path.abspath(
+                os.path.join(os.path.split(__file__)[0],
+                '..', '..', '..', 'lib')))
+
+from libBornAgainCore import *
+
+
+# ----------------------------------
+# describe sample and run simulation
+# ----------------------------------
+def RunSimulation():
+    # defining materials
+    mAmbience = MaterialManager.getHomogeneousMaterial("Air", 0.0, 0.0 )
+    mShell = MaterialManager.getHomogeneousMaterial("Shell", 1e-4, 2e-8 )
+    mCore = MaterialManager.getHomogeneousMaterial("Core", 6e-5, 2e-8 )
+
+    # collection of particles
+    parallelepiped1_ff = FormFactorParallelepiped(8*nanometer, 8*nanometer)
+    parallelepiped2_ff = FormFactorParallelepiped(7*nanometer, 6*nanometer)
+    shell_particle = Particle(mShell, parallelepiped1_ff)
+    core_particle = Particle(mCore, parallelepiped2_ff)
+    core_position = kvector_t(0.0, 0.0, 0.0)
+    ##########################################
+    particle = ParticleCoreShell(shell_particle, core_particle, core_position)
+    particle_decoration= ParticleDecoration()
+    particle_decoration.addParticle(particle)
+    interference = InterferenceFunctionNone()
+    particle_decoration.addInterferenceFunction(interference)
+     
+    air_layer = Layer(mAmbience)
+    air_layer.setDecoration(particle_decoration)
+    
+    multi_layer = MultiLayer()
+    multi_layer.addLayer(air_layer)
+    
+    # build and run experiment
+    simulation = Simulation()
+    simulation.setDetectorParameters(100,0.0*degree, 2.0*degree, 100, 0.0*degree, 2.0*degree, True)
+    simulation.setBeamParameters(1.0*angstrom, 0.2*degree, 0.0*degree)
+    simulation.setSample(multi_layer)
+    simulation.runSimulation()
+    ## intensity data
+    return simulation.getIntensityData().getArray()
+
+
+# ----------------------------------
+# read reference data from file
+# ----------------------------------
+def GetReferenceData():
+    path = os.path.split(__file__)[0]
+    if path: path +="/"
+    f = gzip.open(path+'../../ReferenceData/BornAgain/isgisaxs11_reference.ima.gz', 'rb')
+    reference=numpy.fromstring(f.read(),numpy.float64,sep=' ')
+    f.close()
+    return reference
+
+
+# --------------------------------------------------------------
+# calculate numeric difference between result and reference data
+# --------------------------------------------------------------
+def GetDifference(data, reference):
+    reference = reference.reshape(data.shape)
+    # calculating relative average difference
+    data -= reference
+    diff=0.0
+    epsilon = sys.float_info.epsilon
+    for x, y in numpy.ndindex(data.shape):
+        v1 = data[x][y]
+        v2 = reference[x][y]
+        if v1 <= epsilon and v2 <= epsilon:
+            diff += 0.0
+        elif(v2 <= epsilon):
+            diff += abs(v1/epsilon)
+        else:
+            diff += abs(v1/v2)
+    return diff/data.size
+
+
+# --------------------------------------------------------------
+# run test and analyse test results
+# --------------------------------------------------------------
+def runTest():
+    result = RunSimulation()
+    reference = GetReferenceData()
+
+    diff = GetDifference(result, reference)
+    status = "OK"
+    if(diff > 2e-10 or numpy.isnan(diff)): status = "FAILED"
+    return "IsGISAXS11", "Core shell nanoparticles", status
+
+
+#-------------------------------------------------------------
+# main()
+#-------------------------------------------------------------
+if __name__ == '__main__':
+    name,description,status = runTest()
+    print name,description,status
+    if("FAILED" in status) : exit(1)
+