def jacobian(t, y):
"""
This function defines Jacobian of the ordinary differential equations [ODEs] to be solved
input:
• t - time variable [internal to solver]
• y - array holding concentrations of all compounds in both gas and particulate [molecules/cc]
output:
dydt_dydt - the N_compounds x N_compounds matrix of Jacobian values
"""
# Different solvers might call jacobian at different stages, so we have to redo some calculations here
# Calculate time of day
time_of_day_seconds = start_time + t
# make sure the y array is not a list. Assimulo uses lists
y_asnumpy = numpy.array(y)
#Calculate the concentration of RO2 species, using an index file created during parsing
RO2 = numpy.sum(y[RO2_indices])
#Calculate reaction rate for each equation.
# Note that H2O will change in parcel mode
rates = evaluate_rates_fortran(RO2, H2O, temp, time_of_day_seconds)
#pdb.set_trace()
# Now use reaction rates with the loss_gain matrix to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt_dydt = jacobian_fortran(rates, y_asnumpy)
#pdb.set_trace()
return dydt_dydt
def dydt_func(t, y):
"""
This function defines the right-hand side [RHS] of the ordinary differential equations [ODEs] to be solved
input:
• t - time variable [internal to solver]
• y - array holding concentrations of all compounds in both gas and particulate [molecules/cc]
output:
dydt - the dy_dt of each compound in both gas and particulate phase [molecules/cc.sec]
"""
#pdb.set_trace()
# Calculate time of day
time_of_day_seconds = start_time + t
# make sure the y array is not a list. Assimulo uses lists
y_asnumpy = numpy.array(y)
#Calculate the concentration of RO2 species, using an index file created during parsing
RO2 = numpy.sum(y[RO2_indices])
#Calculate reaction rate for each equation.
# Note that H2O will change in parcel mode
# The time_of_day_seconds is used for photolysis rates - need to change this if want constant values
rates = evaluate_rates_fortran(RO2, H2O, temp, time_of_day_seconds)
#pdb.set_trace()
# Calculate product of all reactants and stochiometry for each reaction [A^a*B^b etc]
reactants = reactants_fortran(y_asnumpy)
#pdb.set_trace()
#Multiply product of reactants with rate coefficient to get reaction rate
reactants = numpy.multiply(reactants, rates)
#pdb.set_trace()
# Now use reaction rates with the loss_gain matri to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt = loss_gain_fortran(reactants)
#pdb.set_trace()
return dydt
def dydt_func_gas_only(t, y):
dy_dt = numpy.zeros((total_length_y, 1), )
#pdb.set_trace()
# Calculate time of day
time_of_day_seconds = start_time + t
#pdb.set_trace()
# make sure the y array is not a list. Assimulo uses lists
y_asnumpy = numpy.array(y)
Model_temp = temp
#pdb.set_trace()
#Calculate the concentration of RO2 species, using an index file created during parsing
RO2 = numpy.sum(y[RO2_indices])
#Calculate reaction rate for each equation.
# Note that H2O will change in parcel mode
# The time_of_day_seconds is used for photolysis rates - need to change this if want constant values
rates = evaluate_rates_fortran(RO2, H2O, Model_temp,
time_of_day_seconds)
#pdb.set_trace()
# Calculate product of all reactants and stochiometry for each reaction [A^a*B^b etc]
reactants = reactants_fortran(y_asnumpy[0:num_species - 1])
#pdb.set_trace()
#Multiply product of reactants with rate coefficient to get reaction rate
reactants = numpy.multiply(reactants, rates)
#pdb.set_trace()
# Now use reaction rates with the loss_gain matri to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt_gas = loss_gain_fortran(reactants)
#pdb.set_trace()
dy_dt[0:num_species - 1, 0] = dydt_gas
#----------------------------------------------------------------------------
return dy_dt
def dydt_func(t, y):
"""
This function defines the right-hand side [RHS] of the ordinary differential equations [ODEs] to be solved
input:
• t - time variable [internal to solver]
• y - array holding concentrations of all compounds in both gas and particulate [molecules/cc]
output:
dydt - the dy_dt of each compound in both gas and particulate phase [molecules/cc.sec]
"""
dy_dt = numpy.zeros((total_length_y, 1), )
#pdb.set_trace()
# Calculate time of day
time_of_day_seconds = start_time + t
#pdb.set_trace()
# make sure the y array is not a list. Assimulo uses lists
y_asnumpy = numpy.array(y)
Model_temp = temp
#pdb.set_trace()
#Calculate the concentration of RO2 species, using an index file created during parsing
RO2 = numpy.sum(y[RO2_indices])
#Calculate reaction rate for each equation.
# Note that H2O will change in parcel mode
# The time_of_day_seconds is used for photolysis rates - need to change this if want constant values
rates = evaluate_rates_fortran(RO2, H2O, Model_temp,
time_of_day_seconds)
#pdb.set_trace()
# Calculate product of all reactants and stochiometry for each reaction [A^a*B^b etc]
reactants = reactants_fortran(y_asnumpy[0:num_species - 1])
#pdb.set_trace()
#Multiply product of reactants with rate coefficient to get reaction rate
reactants = numpy.multiply(reactants, rates)
#pdb.set_trace()
# Now use reaction rates with the loss_gain matri to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt_gas = loss_gain_fortran(reactants)
#pdb.set_trace()
dy_dt[0:num_species - 1, 0] = dydt_gas
# Change the saturation vapour pressure of water
# Need to re-think the change of organic vapour pressures with temperature.
# At the moment this is kept constant as re-calulation using UManSysProp very slow
sat_vap_water = numpy.exp((-0.58002206E4 / Model_temp) + 0.13914993E1 - \
(0.48640239E-1 * Model_temp) + (0.41764768E-4 * (Model_temp**2.0E0))- \
(0.14452093E-7 * (Model_temp**3.0E0)) + (0.65459673E1 * numpy.log(Model_temp)))
sat_vp[-1] = (numpy.log10(sat_vap_water * 9.86923E-6))
Psat = numpy.power(10.0, sat_vp)
# Convert the concentration of each component in the gas phase into a partial pressure using the ideal gas law
# Units are Pascals
Pressure_gas = (y_asnumpy[0:num_species, ] /
NA) * 8.314E+6 * Model_temp #[using R]
core_mass_array = numpy.multiply(ycore_asnumpy / NA, core_molw_asnumpy)
####### Calculate the thermal conductivity of gases according to the new temperature ########
K_water_vapour = (
5.69 + 0.017 *
(Model_temp - 273.15)) * 1e-3 * 4.187 #[W/mK []has to be in W/m.K]
# Use this value for all organics, for now. If you start using a non-zero enthalpy of
# vapourisation, this needs to change.
therm_cond_air = K_water_vapour
#----------------------------------------------------------------------------
#F2c) Extract the current gas phase concentrations to be used in pressure difference calculations
C_g_i_t = y_asnumpy[0:num_species, ]
#Set the values for oxidants etc to 0 as will force no mass transfer
#C_g_i_t[ignore_index]=0.0
C_g_i_t = C_g_i_t[include_index]
#pdb.set_trace()
total_SOA_mass,aw_array,size_array,dy_dt_calc = dydt_partition_fortran(y_asnumpy,ycore_asnumpy,core_dissociation, \
core_mass_array,y_density_array_asnumpy,core_density_array_asnumpy,ignore_index_fortran,y_mw,Psat, \
DStar_org_asnumpy,alpha_d_org_asnumpy,C_g_i_t,N_perbin,gamma_gas_asnumpy,Latent_heat_asnumpy,GRAV, \
Updraft,sigma,NA,kb,Rv,R_gas,Model_temp,cp,Ra,Lv_water_vapour)
#pdb.set_trace()
# Add the calculated gains/losses to the complete dy_dt array
dy_dt[0:num_species + (num_species_condensed * num_bins),
0] += dy_dt_calc[:]
#pdb.set_trace()
#----------------------------------------------------------------------------
#F4) Now calculate the change in water vapour mixing ratio.
#To do this we need to know what the index key for the very last element is
#pdb.set_trace()
#pdb.set_trace()
#print "elapsed time=", elapsedTime
dydt_func.total_SOA_mass = total_SOA_mass
dydt_func.size_array = size_array
dydt_func.temp = Model_temp
dydt_func.RH = Pressure_gas[-1] / (Psat[-1] * 101325.0)
dydt_func.water_activity = aw_array
#----------------------------------------------------------------------------
return dy_dt
def setup(filename):
"""
Function that is used to setup the parsed routines to check expected output via unitttests
"""
# Create modules through parsing routine and compile where needed
# Define standard variables used in testing
temp = 288.15
RH = 0.5 #RH/100%
PInit = 98000 #Pascals - Starting pressure of parcel expansion [if run in Parcel model mode]
#Define a start time
hour_of_day = 12.0
start_time = hour_of_day * 60 * 60 # seconds, used as t0 in solver
time_of_day_seconds = start_time
#Convert RH to concentration of water vapour molecules [this will change when in Parcel model mode]
temp_celsius = temp - 273.15
# Saturation VP of water vapour, to get concentration of H20
Psat = 610.78 * numpy.exp(
(temp_celsius / (temp_celsius + 238.3)) * 17.2694)
Pw = RH * Psat
Updraft = 0.0
Wconc = 0.002166 * (Pw / (temp_celsius + 273.16)) #kg/m3
#Convert from m3 to cm3
Wconc = Wconc * 1.0e-6
#Convert from kg to molecules/cc
H2O = Wconc * (1.0 / (18.0e-3)) * 6.0221409e+23
Model_temp = temp
Lv_water_vapour = 2.5e3 # Latent heat of vapourisation of water [J/g]
Rv = 461.0 #Individual gas constant of water vapour [J/Kg.K]
Ra = 287.0 #Gas constant for dry air [J/Kg.K]
R_gas = 8.3144598 #Ideal gas constant [kg m2 s-2 K-1 mol-1]
R_gas_other = 8.2057e-5 #Ideal gas constant [m3 bar K-1 mol-1]
GRAV = 9.8
#Gravitational acceleration [(m/2)2]
cp = 1005
#Specific heat capacity of air [J/Kg.K]
sigma = 72.0e-3 # Assume surface tension of water (mN/m)
NA = 6.0221409e+23 #Avogadros number
kb = 1.380648E-23 #Boltzmanns constant
# check if __pycache__ exists
if os.path.isdir("__pycache__"):
my_dir = '__pycache__' # enter the dir name
for fname in os.listdir(my_dir):
if "_numba_" in fname:
os.remove(os.path.join(my_dir, fname))
# Delete any 'straggling' f90 or cython files
for fname in os.listdir('.'):
#if "f2py.cpython" in fname:
# os.remove(fname)
if ".f90" in fname:
os.remove(fname)
for fname in os.listdir('.'):
if ".npy" in fname:
os.remove(fname)
if ".pickle" in fname:
os.remove(fname)
if ".npz" in fname:
os.remove(fname)
# Define the .eqn file to be used in the following
print_options = dict()
print_options['Full_eqn'] = 0
outputdict = Parse_eqn_file.extract_mechanism(filename + '.eqn.txt',
print_options)
# Now map these species onto SMILES according to the relevant .xml file that comes with the MCM. If this file changes
# you will need to change the reference here
outputdict = Parse_eqn_file.extract_smiles_species(outputdict,
'../Aerosol/MCM.xml')
#pdb.set_trace()
# Collect the dictionaries generated
#reaction_dict=outputdict['reaction_dict']
rate_dict = outputdict['rate_dict']
rate_dict_fortran = rate_coeff_conversion.convert_rate_mcm_fortran(
rate_dict)
rate_dict_reactants = outputdict['rate_dict_reactants']
#rate_def=outputdict['rate_def']
loss_dict = outputdict['loss_dict']
gain_dict = outputdict['gain_dict']
stoich_dict = outputdict['stoich_dict']
species_dict = outputdict['species_dict']
species_dict2array = outputdict['species_dict2array']
equations = outputdict['max_equations']
Pybel_object_dict = outputdict[
'Pybel_object_dict'] # Might be different size to mechanism extracted dicts [due to ignoring oxidants etc]
SMILES_dict = outputdict['SMILES_dict']
num_species = len(species_dict.keys())
vp_method = 'nannoolal' # Saturation vapour pressure ['nannoolal': 'myrdal_and_yalkowsky': 'evaporation']
bp_method = 'joback_and_reid' # Boiling point ['joback_and_reid': 'stein_and_brown': 'nannoolal']
critical_method = 'nannoolal' # Critical properties for density ['nannoolal':'joback_and_reid']
density_method = 'girolami' # Pure component liquid density ['girolami': 'schroeder':'le_bas':'tyn_and_calus']
ignore_vp = False
vp_cutoff = -6.0
# Now calculate all properties that dictate gas-to-particle partitioning
print("Calculating properties that dictate gas-to-particle partitioning")
property_dict1 = Property_calculation.Pure_component1(
num_species, species_dict, species_dict2array, Pybel_object_dict,
SMILES_dict, temp, vp_method, bp_method, critical_method,
density_method, ignore_vp, vp_cutoff)
y_density_array = property_dict1['y_density_array']
y_density_array_asnumpy = numpy.array(y_density_array)
y_mw = property_dict1['y_mw']
sat_vp = property_dict1['sat_vp']
Psat = numpy.power(10.0, sat_vp)
Delta_H = property_dict1['Delta_H']
Latent_heat_gas = property_dict1['Latent_heat_gas']
Latent_heat_asnumpy = numpy.array(Latent_heat_gas)
ignore_index = property_dict1['ignore_index']
ignore_index_fortran = property_dict1['ignore_index_fortran']
include_index = sorted(
property_dict1['include_index']
) # This is an array that captures compounds to be included in
num_species_condensed = len(y_density_array)
property_dict2 = Property_calculation.Pure_component2(
num_species_condensed, y_mw, R_gas, temp)
alpha_d_org = property_dict2['alpha_d_org']
alpha_d_org_asnumpy = numpy.array(alpha_d_org)
DStar_org = property_dict2['DStar_org']
DStar_org_asnumpy = numpy.array(DStar_org)
mean_them_vel = property_dict2['mean_them_vel']
gamma_gas = property_dict2['gamma_gas']
gamma_gas_asnumpy = numpy.array(gamma_gas)
num_bins = 16
y_cond = [
0.0
] * num_species_condensed * num_bins #array that contains all species in all bins
#water is the final component
total_conc = 100 #Total particles per cc
std = 2.2 #Standard Deviation
lowersize = 0.01 #microns
uppersize = 1.0 #microns
meansize = 0.2 #microns
#Create a number concentration for a lognormal distribution
N_perbin, x = Size_distributions.lognormal(num_bins, total_conc, meansize,
std, lowersize, uppersize)
openMP = False
# Convert the rate coefficient expressions into Fortran commands
print("Converting rate coefficient operation into Fortran file")
#rate_dict=rate_coeff_conversion.convert_rate_mcm(rate_dict)
# Convert rate definitions in original *.eqn.txt file into a form to be used in Fortran
rate_dict_fortran = rate_coeff_conversion.convert_rate_mcm_fortran(
rate_dict)
Parse_eqn_file.write_rate_file_fortran(filename, rate_dict_fortran, openMP)
print("Compiling rate coefficient file using f2py")
#Parse_eqn_file.write_rate_file(filename,rate_dict,mcm_constants_dict)
#os.system("python f2py_rate_coefficient.py build_ext --inplace")
os.system(
'f2py -c -m rate_coeff_f2py Rate_coefficients.f90 --f90flags="-O3 -ffast-math -fopenmp" -lgomp'
)
# Create Fortran file for calculating prodcts all of reactants for all reactions
print(
"Creating Fortran file to calculate reactant contribution to equation")
Parse_eqn_file.write_reactants_indices_fortran(filename, equations,
species_dict2array,
rate_dict_reactants,
loss_dict, openMP)
print("Compiling reactant product file using f2py")
#os.system("python f2py_reactant_conc.py build_ext --inplace")
os.system(
'f2py -c -m reactants_conc_f2py Reactants_conc.f90 --f90flags="-O3 -ffast-math -fopenmp" -lgomp'
)
# Create Fortran file for calculating dy_dt
print("Creating Fortran file to calculate dy_dt for each reaction")
Parse_eqn_file.write_loss_gain_fortran(filename, equations, num_species,
loss_dict, gain_dict,
species_dict2array, openMP)
print("Compiling dydt file using f2py")
#os.system("python f2py_loss_gain.py build_ext --inplace")
os.system(
'f2py -c -m loss_gain_f2py Loss_Gain.f90 --f90flags="-O3 -ffast-math -fopenmp" -lgomp'
)
Parse_eqn_file.write_gas_jacobian_fortran(filename, equations, num_species,
loss_dict, gain_dict,
species_dict2array,
rate_dict_reactants, openMP)
print("Compiling jacobian function using f2py")
#os.system("python f2py_jacobian.py build_ext --inplace")
os.system(
'f2py -c -m jacobian_f2py Jacobian.f90 --f90flags="-O3 -ffast-math -fopenmp" -lgomp'
)
# Create .npy file with indices for all RO2 species
print("Creating file that holds RO2 species indices")
Parse_eqn_file.write_RO2_indices(filename, species_dict2array)
RO2_indices = numpy.load(filename + '_RO2_indices.npy')
# Convert the rate coefficient expressions into Numba commands
print("Converting rate coefficient operations into Python-Numba file")
#rate_dict=rate_coeff_conversion.convert_rate_mcm(rate_dict)
# Convert rate definitions in original *.eqn.txt file into a form to be used in Fortran
# In the production model we use Numba for speed. You can select an equivalent
rate_dict = rate_coeff_conversion.convert_rate_mcm_numba(rate_dict)
Parse_eqn_file.write_rate_file_numba(filename, rate_dict)
# Create python modules for product multiplications and dydt function
# Also create sparse matrices for both operations if not using Numba
print(
"Creating Python-Numba functions and sparse matrices for product multiplications and dydt function"
)
Parse_eqn_file.write_reactants_indices(filename, equations, num_species,
species_dict2array,
rate_dict_reactants, loss_dict)
Parse_eqn_file.write_loss_gain_matrix(filename, equations, num_species,
loss_dict, gain_dict,
species_dict2array)
Parse_eqn_file.write_gas_jacobian_numba(filename, equations, num_species,
loss_dict, gain_dict,
species_dict2array,
rate_dict_reactants)
print("Creating jacobian function in Numba")
# Create a Fortran file for calculating gas-to-particle partitioning drivers
print(
"Creating Fortran file to calculate gas-to-particle partitining for each compound"
)
Parse_eqn_file.write_partitioning_section_fortran_ignore(
num_species + num_species_condensed * num_bins, num_bins, num_species,
num_species_condensed, include_index)
print("Compiling gas-to-particle partitioning file using f2py")
#os.system("python f2py_partition.py build_ext --inplace")
os.system(
'f2py -c -m partition_f2py Partitioning.f90 --f90flags="-O3 -ffast-math -fopenmp" -lgomp'
)
# Load the compiled functions
print("Importing Fortran compiled modules")
from rate_coeff_f2py import evaluate_rates as evaluate_rates_fortran
from reactants_conc_f2py import reactants as reactants_fortran
from loss_gain_f2py import loss_gain as loss_gain_fortran
from jacobian_f2py import jacobian as jacobian_fortran
print("Importing Numba modules [compiling]")
from Rate_coefficients_numba import evaluate_rates as evaluate_rates_numba
from Reactants_conc_numba import reactants as reactant_numba
from Loss_Gain_numba import dydt as loss_gain_numba
from Jacobian_numba import jacobian as jacobian_numba
from partition_f2py import dydt_partition as dydt_partition_fortran
# Run the function tests and save data to files. These files wll be compared with the test output
# in individual functions.
y_asnumpy = numpy.array([1.0e12] * num_species)
RO2 = numpy.sum(y_asnumpy[RO2_indices])
#numpy.save(filename+'_RO2_base', RO2)
#shutil.move(filename+'_RO2_base.npy','./data')
numpy.save(filename + '_RO2', RO2)
# Fortran modules
rates_fortran = evaluate_rates_fortran(RO2, H2O, temp, time_of_day_seconds)
#numpy.save(filename+'rates_fortran_base', rates_fortran)
#shutil.move(filename+'rates_fortran_base.npy','./data')
numpy.save(filename + 'rates_fortran', rates_fortran)
# Calculate product of all reactants and stochiometry for each reaction [A^a*B^b etc]
reactants_fortran = reactants_fortran(y_asnumpy)
#Multiply product of reactants with rate coefficient to get reaction rate
reactants_fortran = numpy.multiply(reactants_fortran, rates_fortran)
#numpy.save(filename+'reactants_fortran_base', reactants_fortran)
#shutil.move(filename+'reactants_fortran_base.npy','./data')
numpy.save(filename + 'reactants_fortran', reactants_fortran)
# Now use reaction rates with the loss_gain matri to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt_fortran = loss_gain_fortran(reactants_fortran)
#numpy.save(filename+'dydt_fortran_base', dydt_fortran)
#shutil.move(filename+'dydt_fortran_base.npy','./data')
numpy.save(filename + 'dydt_fortran', dydt_fortran)
dydt_dydt_fortran = jacobian_fortran(rates_fortran, y_asnumpy)
#numpy.save(filename+'dydt_dydt_fortran_base', dydt_dydt_fortran)
#shutil.move(filename+'dydt_dydt_fortran_base.npy','./data')
numpy.save(filename + 'dydt_dydt_fortran', dydt_dydt_fortran)
# Numba modules
rates_numba = evaluate_rates_numba(time_of_day_seconds, RO2, H2O, temp,
numpy.zeros((equations)),
numpy.zeros((63)))
#numpy.save(filename+'rates_numba_base', rates_numba)
#shutil.move(filename+'rates_numba_base.npy','./data')
numpy.save(filename + 'rates_numba', rates_numba)
# Calculate product of all reactants and stochiometry for each reaction [A^a*B^b etc]
reactants_numba = reactant_numba(y_asnumpy, equations,
numpy.zeros((equations)))
#Multiply product of reactants with rate coefficient to get reaction rate
reactants_numba = numpy.multiply(reactants_numba, rates_numba)
#numpy.save(filename+'reactants_numba_base', reactants_numba)
#shutil.move(filename+'reactants_numba_base.npy','./data')
numpy.save(filename + 'reactants_numba', reactants_numba)
# Now use reaction rates with the loss_gain matri to calculate the final dydt for each compound
# With the assimulo solvers we need to output numpy arrays
dydt_numba = loss_gain_numba(numpy.zeros((len(y_asnumpy))),
reactants_numba)
#numpy.save(filename+'dydt_numba_base', dydt_numba)
#shutil.move(filename+'dydt_numba_base.npy','./data')
numpy.save(filename + 'dydt_numba', dydt_numba)
dydt_dydt_numba = jacobian_numba(
rates_numba, y_asnumpy, numpy.zeros((len(y_asnumpy), len(y_asnumpy))))
#numpy.save(filename+'dydt_dydt_numba_base', dydt_dydt_numba)
#shutil.move(filename+'dydt_dydt_numba_base.npy','./data')
numpy.save(filename + 'dydt_dydt_numba', dydt_dydt_numba)
y_asnumpy_full = numpy.zeros(
(num_species + num_species_condensed * num_bins, 1), )
y_asnumpy_full[:] = 1.0e12
Pressure_gas = (y_asnumpy[0:num_species, ] /
NA) * 8.314E+6 * Model_temp #[using R]
#numpy.save(filename+'Pressure_gas_base', Pressure_gas)
#shutil.move(filename+'Pressure_gas_base.npy','./data')
numpy.save(filename + 'Pressure_gas', Pressure_gas)
y_core = [
1.0e-3
] * num_bins #Will hold concentration of core material, only initialise here [molecules/cc]
core_density_array = [
1770.0
] * num_bins #[kg/m3] - need to make sure this matches core definition above
core_density_array_asnumpy = numpy.array(core_density_array)
core_mw = [132.14] * num_bins #[g/mol]
core_dissociation = 3.0 #Define this according to choice of core type. Please note this value might change
y_core = (4.0 / 3.0) * numpy.pi * numpy.power(numpy.array(x * 1.0e-6),
3.0) #4/3*pi*radius^3
y_core = y_core * numpy.array(core_density_array) #mass per particle [kg]
y_core = y_core / (numpy.array(core_mw) * 1.0e-3
) #moles per particle, changing mw from g/mol to kg/mol
y_core = y_core * NA #molecules per particle
y_core = y_core * numpy.array(
N_perbin) #molecules/cc representing each size range
ycore_asnumpy = numpy.array(y_core)
core_molw_asnumpy = numpy.array(core_mw)
core_mass_array = numpy.multiply(ycore_asnumpy / NA, core_molw_asnumpy)
####### Calculate the thermal conductivity of gases according to the new temperature ########
K_water_vapour = (
5.69 + 0.017 *
(Model_temp - 273.15)) * 1e-3 * 4.187 #[W/mK []has to be in W/m.K]
# Use this value for all organics, for now. If you start using a non-zero enthalpy of
# vapourisation, this needs to change.
therm_cond_air = K_water_vapour
#----------------------------------------------------------------------------
#F2c) Extract the current gas phase concentrations to be used in pressure difference calculations
C_g_i_t = y_asnumpy[0:num_species, ]
#Set the values for oxidants etc to 0 as will force no mass transfer
#C_g_i_t[ignore_index]=0.0
#C_g_i_t=C_g_i_t[include_index]
#pdb.set_trace()
total_SOA_mass,aw_array,size_array,dy_dt_calc = dydt_partition_fortran(y_asnumpy_full,ycore_asnumpy,core_dissociation, \
core_mass_array,y_density_array_asnumpy,core_density_array_asnumpy,ignore_index_fortran,y_mw,Psat, \
DStar_org_asnumpy,alpha_d_org_asnumpy,C_g_i_t,N_perbin,gamma_gas_asnumpy,Latent_heat_asnumpy,GRAV, \
Updraft,sigma,NA,kb,Rv,R_gas,Model_temp,cp,Ra,Lv_water_vapour)
#numpy.save(filename+'total_SOA_mass_base', total_SOA_mass)
#shutil.move(filename+'total_SOA_mass_base.npy','./data')
numpy.save(filename + 'total_SOA_mass', total_SOA_mass)
#numpy.save(filename+'aw_array_base', aw_array)
#shutil.move(filename+'aw_array_base.npy','./data')
numpy.save(filename + 'aw_array', aw_array)
#numpy.save(filename+'size_array_base', size_array)
#shutil.move(filename+'size_array_base.npy','./data')
numpy.save(filename + 'size_array', size_array)
#numpy.save(filename+'dy_dt_calc_base', dy_dt_calc)
#shutil.move(filename+'dy_dt_calc_base.npy','./data')
numpy.save(filename + 'dy_dt_calc', dy_dt_calc)
#pdb.set_trace()
pass
