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solution.pyx
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solution.pyx
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# Copyright (c) 2014,2015 Fabien Georget <fabieng@princeton.edu>, Princeton University
# All rights reserved.
# Redistribution and use in source and binary forms, with or without
# modification, are permitted provided that the following conditions are met:
# * Redistributions of source code must retain the above copyright
# notice, this list of conditions and the following disclaimer.
# * Redistributions in binary form must reproduce the above copyright
# notice, this list of conditions and the following disclaimer in the
# documentation and/or other materials provided with the distribution.
# * Neither the name of SpecMiCP nor the
# names of its contributors may be used to endorse or promote products
# derived from this software without specific prior written permission.
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
# ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
# WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
# DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
# ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
# (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
# ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
from solution cimport SpecMiCPSolution
from cython.operator cimport dereference
from database cimport DataContainer
from units cimport UnitsSet
cdef class SpecMiCPSolution:
"""Contain a solution from the SpecMiCP solver
It correspond to the AdimensionalSystemSolutionExtractor of the c++ API
This class should only be created by the SpecMiCP solver.
"""
def __dealloc__(self):
if self.extractor:
del self.extractor
if self.solution:
del self.solution
cdef void set_solution(
self,
const AdimensionalSystemSolution& solution,
shared_ptr[DataContainer] database,
UnitsSet units_set
):
"""Set the solution -- only callable from cython code !"""
self.solution = new AdimensionalSystemSolution(solution)
self.extractor = new AdimensionalSystemSolutionExtractor(
dereference(self.solution),
database,
units_set
)
cdef AdimensionalSystemSolution* _get(self):
"""Return the solution, only callable from cython code"""
return self.solution
cdef VectorXd get_main_variables(self):
"""Return the vector of main variables"""
return self.extractor.get_main_variables()
# water and gas volume fraction
# -----------------------------
def volume_fraction_water(self):
"""Return the volume fraction of water"""
return self.extractor.volume_fraction_water()
def density_water(self):
"""Return the density of water (in the correct units)"""
return self.extractor.density_water()
def porosity(self):
"""Return the porosity"""
return self.extractor.porosity()
def saturation_water(self):
"""Return the saturation of the liquid phase"""
return self.extractor.saturation_water()
def saturation_gas_phase(self):
"""Return the saturation of the gas phase"""
return self.extractor.saturation_gas_phase()
# solution properties
# -------------------
def pE(self):
"""Return pE"""
return self.extractor.pE()
def Eh(self):
"""Return Eh"""
return self.extractor.Eh()
def pH(self):
"""Return the pH of the solution"""
return self.extractor.pH()
def ionic_strength(self):
"""Return the ionic strength of the solution"""
return self.extractor.ionic_strength()
# components
def molality_component(self, index):
"""Return molality of component 'index'"""
return self.extractor.molality_component(index)
def activity_component(self, index):
"""Return the molality of component 'index'"""
return self.extractor.activity_component(index)
# minerals
# --------
def volume_fraction_mineral(self, index):
"""Return the volume fraction of mineral 'index'"""
return self.extractor.volume_fraction_mineral(index)
def mole_concentration_mineral(self, index):
"""Return the concentration (mol/V) of mineral 'index'"""
return self.extractor.mole_concentration_mineral(index)
def mass_concentration_mineral(self, index):
"""Return the concentration (M/V) of mineral 'index'"""
return self.extractor.mass_concentration_mineral(index)
def saturation_index(self, index):
"""Return the saturation index of mineral 'index'"""
return self.extractor.saturation_index(index)
# aqueous species
# ---------------
def molality_aqueous(self, index):
"""Return the molality of aqueous 'index'"""
return self.extractor.molality_aqueous(index)
def activity_aqueous(self, index):
"""Return the activity of aqueous 'index'"""
return self.extractor.activity_aqueous(index)
# gas
# ---
def fugacity_gas(self, index):
"""Return the fugacity of gas 'index'"""
return self.extractor.gas_fugacity(index)
# sorption model
# --------------
def concentration_free_surface_sites(self):
"""Return the concentration of free surface sites"""
return self.extractor.free_surface_concentration()
def molality_sorbed_species(self, index):
"""Return the molality of sorbed_species 'index'"""
return self.extractor.sorbed_species_molalities(index)
# total concentrations
# --------------------
def total_aqueous_concentration(self, index):
"""Return the total aqueous concentration of component 'index'"""
return self.extractor.total_aqueous_concentration(index)
def total_solid_concentration(self, index):
"""Return the total solid concentration of component 'index'"""
return self.extractor.total_solid_concentration(index)
def total_immobile_concentration(self, index):
"""Return the total immobile (solid+sorbed) concentration of component
'index'"""
return self.extractor.total_immobile_concentration(index)

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