Commit 3723f56d authored by Giovanni La Mura's avatar Giovanni La Mura
Browse files

Implement essential print_model_summary() function

parent 92e1b800

src/scripts/guess_resources.py

+60 −6
Original line number Diff line number Diff line
@@ -31,7 +31,7 @@ from sys import argv 
## \cond

__version__ = "0.10.10"

int_reg = re.compile(r'[-+]?[0-9]+')

number_reg = re.compile(r'[-+]?[0-9]+\.[0-9]+(E[-+]?[0-9]+)?')

number_reg = re.compile(r'[-+]?[0-9]+\.[0-9]+([eE][-+]?[0-9]+)?')

## \endcond



## \brief Main execution code.
@@ -57,7 +57,7 @@ def main(): 
        else:

            model = scan_model(config['edfb_file'], config['geom_file'])

            if (model is not None):

                print(model)

                print_model_summary(model)

            else:

                result = 1

    return result
@@ -128,6 +128,58 @@ def print_help(): 
    print("--version             Print script version and exit.      ")

    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.

#

#  \param[in] model: `dict` A model description dictionary.

def print_model_summary(model):

    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

    rad_farthest = 0.0

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

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

        ros = model['ros'][sph_type_index]

        avgX += model['vec_x'][i]

        avgY += model['vec_y'][i]

        avgZ += model['vec_z'][i]

        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 /= model['nsph']

    avgY /= model['nsph']

    avgZ /= model['nsph']

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

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

        ros = model['ros'][sph_type_index]

        dX = model['vec_x'][i] - avgX

        dY = model['vec_y'][i] - avgY

        dZ = model['vec_z'][i] - avgZ

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

        if (square_range > square_farthest):

            square_farthest = square_range

            rad_farthest = ros

    Rcirc = math.sqrt(square_farthest) + rad_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 volume radius is Reqv = %.5em"%Reqm)

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



## \brief Scan the calculation model.

#

#  The computational costs depennd the characteristics of the model. This
@@ -145,6 +197,7 @@ def scan_model(edfb_name, geom_name): 
        'le': 0,

        'configurations': 0,

        'ros': [],

        'vec_types': [],

        'vec_x': [],

        'vec_y': [],

        'vec_z': []
@@ -216,6 +269,7 @@ def scan_model(edfb_name, geom_name): 
            found_spheres += len(array_values)

            for ci in range(len(array_values)):

                type_id = int(array_values[ci].group())

                model['vec_types'].append(type_id)

                if (type_id > last_configuration):

                    last_configuration = type_id

                    configurations += 1
@@ -302,6 +356,7 @@ def scan_model(edfb_name, geom_name): 
            file_line = edfb_file.readline()

            file_line = edfb_file.readline()

            read_lines += 2

            model['vec_types'].append(1)

            iter_values = int_reg.finditer(file_line)

            array_values = iter_to_array(iter_values)

            if (len(array_values) < 1):
@@ -373,6 +428,7 @@ def scan_model(edfb_name, geom_name): 
                found_spheres += len(array_values)

                for ci in range(len(array_values)):

                    type_id = int(array_values[ci].group())

                    model['vec_types'].append(type_id)

                    if (type_id > last_configuration):

                        last_configuration = type_id

                        configurations += 1
@@ -420,13 +476,13 @@ def scan_model(edfb_name, geom_name): 
        array_values = iter_to_array(iter_values)

        if (len(array_values) != 9):

            print("ERROR: %s is not a valid geometry configuration file!"%geom_name)

            print("   INVALID LINE: \"%s\""%file_line[:-1])

            print("   at line %d in %s."%(read_lines, geom_name))

            geom_file.close()

            return None

        nsph = int(array_values[0].group())

        if (nsph != model['nsph']):

            print("ERROR: %s is not consistent with %s!"%(geom_name, edfb_name))

            print("   INVALID LINE: \"%s\""%file_line[:-1])

            print("   at line %d in %s."%(read_lines, geom_name))

            geom_file.close()

            return None

        model['li'] = int(array_values[1].group())
@@ -439,8 +495,6 @@ def scan_model(edfb_name, geom_name): 
            array_values = iter_to_array(iter_values)

            if (len(array_values) != 3):

                print("ERROR: %s is not consistent with %s!"%(geom_name, edfb_name))

                print("   INVALID LINE: \"%s\""%file_line[:-1])

                print("   at line %d in %s."%(read_lines, geom_name))

                geom_file.close()

                return None

            x = float(array_values[0].group())