Commit 166a1a02 authored by Giovanni La Mura's avatar Giovanni La Mura
Browse files

Print a model summary after execution of model_maker

parent f9c263cd

src/scripts/model_maker.py

+54 −1
Original line number Original line Diff line number Diff line
@@ -57,7 +57,10 @@ def main(): 
        sconf, gconf = load_model(config['yml_file_name'])

        sconf, gconf = load_model(config['yml_file_name'])

        if (sconf is not None) and (gconf is not None):

        if (sconf is not None) and (gconf is not None):

            result = write_legacy_sconf(sconf)

            result = write_legacy_sconf(sconf)

            if (result == 0): result += write_legacy_gconf(gconf)

            if (result == 0):

                result += write_legacy_gconf(gconf)

            if (result == 0):

                print_model_summary(sconf, gconf)

        else:

        else:

            print("ERROR: could not create configuration.")

            print("ERROR: could not create configuration.")

            result = 1

            result = 1
@@ -604,6 +607,56 @@ def print_help(): 
    print("--help                Print this help and exit.")

    print("--help                Print this help and exit.")

    print("                                               ")

    print("                                               ")





## \brief Print a summary of model properties.

#

#  This function provides a summary of useful information concerning the

#  radii of the particle monomers and of the equivalent mass sphere, to

#  assist in the selection of the proper starting orders.

#

#  \parameter scatterer: `dict` A dictionary for the scatterer configuration.

#  \parameter geometry: `dict` A dictionary for the geometry configuration.

def print_model_summary(scatterer, geometry):

    avgX = 0.0

    avgY = 0.0

    avgZ = 0.0

    Rmin = 0.0

    Rmax = 0.0

    Reqm = 0.0

    R3tot = 0.0

    Rcirc = 0.0

    square_farthest = 0.0

    for i in range(scatterer['nsph']):

        avgX += geometry['vec_sph_x'][i]

        avgY += geometry['vec_sph_y'][i]

        avgZ += geometry['vec_sph_z'][i]

        sph_type_index = scatterer['vec_types'][i] - 1

        ros = scatterer['ros'][sph_type_index]

        R3tot += math.pow(ros, 3.0)

        if (ros > Rmax):

            Rmax = ros

        if (Rmin == 0.0 or ros < Rmin):

            Rmin = ros

    Reqm = math.pow(R3tot, 1.0 / 3.0)

    avgX /= scatterer['nsph']

    avgY /= scatterer['nsph']

    avgZ /= scatterer['nsph']

    for i in range(scatterer['nsph']):

        sph_type_index = scatterer['vec_types'][i] - 1

        ros = scatterer['ros'][sph_type_index]

        dX = geometry['vec_sph_x'][i] - avgX

        dY = geometry['vec_sph_y'][i] - avgY

        dZ = geometry['vec_sph_z'][i] - avgZ

        square_range = dX * dX + dY * dY + dZ * dZ + ros * ros

        if (square_range > square_farthest):

            square_farthest = square_range

    Rcirc = math.sqrt(square_farthest)

    if (Rmax == Rmin):

        print("INFO: monomer radius is Rsph = %.5em"%Rmin)

    else:

        print("INFO: smallest monomer radius is Rmin = %.5em"%Rmin)

        print("INFO: largest monomer radius is Rmax = %.5em"%Rmax)

    print("INFO: equivalent mass radius is Reqm = %.5em"%Reqm)

    print("INFO: minimum encircling radius is Rcirc = %.5em"%Rcirc)





## \brief Generate a random cluster aggregate from YAML configuration options.

## \brief Generate a random cluster aggregate from YAML configuration options.

#

#