SurfaceTension.py

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


blowing_agents = IndexSet(
    name= 'blowing_agents',
    names= [ 'AIR', 'CO2']
)


monomers = IndexSet(
    name = 'monomers',
    names = ['PU', 'THF', 'HEXANE']
)


surfactant = IndexSet(
    name = 'surfactant',
    names = ['surfactant','no_surfactant']
)



# ********************************* Class ********************************** #
@explicit_serialize

class SurfaceTensionExactSim(ModenaFireTask):

    def task(self, fw_spec):

        # Write input for detailed model
        self.generate_inputfile()

        # Execute detailed model
        run_command = os.path.dirname(os.path.abspath(__file__))+'/src/PCSAFT_SurfaceTension -snes_monitor_short -ksp_monitor_short \
                   -nx 800 -rc 9.0 -box 300 -erel 1e-08 -init_pert 0 \
                   -snes_type newtonls  -snes_converged_reason  \
                   -snes_atol 1e-07 -snes_rtol 1e-07 -snes_stol 1e-07 -snes_max_it 20 \
                   -ksp_max_it 15 -ksp_gmres_restart 50 \
                   -snes_linesearch_type l2 -snes_linesearch_damping 0.3 -snes_linesearch_monitor \
                   -snes_max_fail 1 -snes_max_linear_solve_fail 100 \
                   -ksp_gmres_cgs_refinement_type refine_always \
                   -snes_ksp_ew -snes_ksp_ew_version 1 -snes_ksp_ew_rtol0 0.5 -snes_ksp_ew_rtolmax 0.9 -snes_ksp_ew_threshold 0.1 \
                   -jac 0 -pc_type none > log'


        ret = os.system(run_command)
        # This call enables backward mapping capabilities (not needed in this example)
        self.handleReturnCode(ret)

        # Analyse output
        self.analyse_output()

    
    def generate_inputfile(self):
        with open('in.txt','w') as f:
            f.write("{}\n".format(self['point']['T']))
            if self['indices']['C']=='no_surfactant':
                ncomp=2
                f.write("{}\n".format(ncomp))
                f.write("{}\n".format(self['indices']['A'].lower()))
                f.write("{}\n".format(self['indices']['B'].lower()))
            else:
                ncomp=3
                f.write("{}\n".format(ncomp))
                f.write("{}\n".format(self['indices']['A'].lower()))
                f.write("{}\n".format(self['indices']['B'].lower()))
                f.write("{}\n".format(self['indices']['C'].lower()))
            for i in range(ncomp):
                f.write("{}\n".format(0.0))
        with open('out.txt','w+') as FILE:
            pass

    
    def analyse_output(self):
        with open('out.txt', 'r') as FILE:            self['point']['ST'] = float(FILE.readline())


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

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

const double P0 = parameters[0];
const double P1 = parameters[1];
const double P2 = parameters[2];

outputs[0] = P0 + T*P1 + P2*T*T;
}
''',
    inputs={
        'T': { 'min': 270.0, 'max': 550.0 },
    },
    outputs={
        'ST': { 'min': 9e99, 'max': -9e99, 'argPos': 0 },
    },
    parameters={
        'param0': { 'min': -1E10, 'max': 1E10, 'argPos': 0 },
        'param1': { 'min': -1E10, 'max': 1E10, 'argPos': 1 },
        'param2': { 'min': -1E10, 'max': 1E10, 'argPos': 2 },
    },
    species = {
        'A' : blowing_agents,
        'B' : monomers,
        'C' : surfactant,
    }
)


m = BackwardMappingModel(
    _id= 'SurfaceTension[A=AIR,B=PU,C=surfactant]',
    surrogateFunction= f,
    exactTask= SurfaceTensionExactSim(),
    substituteModels= [ ],
    initialisationStrategy= Strategy.InitialPoints(
        initialPoints=
        {
            'T': [290.0, 300.0, 350.0, 500.0],
        },
    ),
    outOfBoundsStrategy= Strategy.ExtendSpaceStochasticSampling(
        nNewPoints= 4
    ),
    parameterFittingStrategy= Strategy.NonLinFitWithErrorContol(
        testDataPercentage= 0.2,
        maxError= 1e-0,
        improveErrorStrategy= Strategy.StochasticSampling(
            nNewPoints= 2
        ),
        maxIterations= 5 # Currently not used
    ),
)


m2 = BackwardMappingModel(
    _id= 'SurfaceTension[A=AIR,B=PU,C=no_surfactant]',
    surrogateFunction= f,
    exactTask= SurfaceTensionExactSim(),
    substituteModels= [ ],
    initialisationStrategy= Strategy.InitialPoints(
        initialPoints=
        {
            'T': [290.0, 300.0, 350.0, 500.0],
        },
    ),
    outOfBoundsStrategy= Strategy.ExtendSpaceStochasticSampling(
        nNewPoints= 4
    ),
    parameterFittingStrategy= Strategy.NonLinFitWithErrorContol(
        testDataPercentage= 0.2,
        maxError= 1e-0,
        improveErrorStrategy= Strategy.StochasticSampling(
            nNewPoints= 2
        ),
        maxIterations= 5 # Currently not used
    ),
)