diffusivity.py

import os
from modena import *
from fireworks.utilities.fw_utilities import explicit_serialize
from jinja2 import Template



species = IndexSet(
    name= 'diffusivity_pol_species',
    names= [ 'CO2', 'CyP', 'N2', 'O2' ]
)

f_diffusivity = CFunction(
    Ccode='''
#include "modena.h"
#include "math.h"

void diffusivityPol
(
    const modena_model_t* model,
    const double* inputs,
    double *outputs
)
{
    {% block variables %}{% endblock %}

    const double a = parameters[0];
    const double b = parameters[1];

    outputs[0] = a*exp(-(b*(1/T)));
}
''',
    # These are global bounds for the function
    inputs={
        'T': {'min': 273, 'max': 550},
    },
    outputs={
        'diffusivity': {'min': 0, 'max': +9e99, 'argPos': 0},
    },
    parameters={
        'param0[A]': {'min': 0.0, 'max': +9e99, 'argPos': 0},
        'param1[A]': {'min': 0.0, 'max': +9e99, 'argPos': 1},
    },
    indices={
        'A': species,
    },
)

m_CO2_diffusivity = ForwardMappingModel(
    _id='diffusivityPol[A=CO2]',
    surrogateFunction=f_diffusivity,
    substituteModels=[],
    parameters=[0.00123, 6156],
)

m_CyP_diffusivity = ForwardMappingModel(
    _id='diffusivityPol[A=CyP]',
    surrogateFunction=f_diffusivity,
    substituteModels=[],
    parameters=[1.7e-7, 4236],
)

m_N2_diffusivity = ForwardMappingModel(
    _id='diffusivityPol[A=N2]',
    surrogateFunction=f_diffusivity,
    substituteModels=[],
    parameters=[0.003235, 6927],
)

m_O2_diffusivity = ForwardMappingModel(
    _id='diffusivityPol[A=O2]',
    surrogateFunction=f_diffusivity,
    substituteModels=[],
    parameters=[0.00085, 6411],
)