GCC Code Coverage Report


Directory: ../../../builds/dumux-repositories/
File: dumux/dumux/material/fluidstates/compositional.hh
Date: 2025-04-12 19:19:20
Exec Total Coverage
Lines: 105 105 100.0%
Functions: 87 88 98.9%
Branches: 357 458 77.9%

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1 // -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*-
2 // vi: set et ts=4 sw=4 sts=4:
3 //
4 // SPDX-FileCopyrightText: Copyright © DuMux Project contributors, see AUTHORS.md in root folder
5 // SPDX-License-Identifier: GPL-3.0-or-later
6 //
7 /*!
8 * \file
9 * \ingroup FluidStates
10 * \brief Represents all relevant thermodynamic quantities of a
11 * multi-phase, multi-component fluid system assuming
12 * thermodynamic equilibrium.
13 */
14 #ifndef DUMUX_COMPOSITIONAL_FLUID_STATE_HH
15 #define DUMUX_COMPOSITIONAL_FLUID_STATE_HH
16
17 #include <algorithm>
18 #include <cmath>
19 #include <type_traits>
20 #include <cassert>
21 #include <array>
22
23 #include <dune/common/exceptions.hh>
24
25 namespace Dumux {
26
27 /*!
28 * \ingroup FluidStates
29 * \brief Represents all relevant thermodynamic quantities of a
30 * multi-phase, multi-component fluid system assuming
31 * thermodynamic equilibrium.
32 */
33 template <class ScalarType, class FluidSystem>
34 class CompositionalFluidState
35 {
36 public:
37 static constexpr int numPhases = FluidSystem::numPhases;
38 static constexpr int numComponents = FluidSystem::numComponents;
39
40 //! export the scalar type
41 using Scalar = ScalarType;
42
43 //! default constructor
44
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36301225 CompositionalFluidState() = default;
45
46 //! copy constructor from arbitrary fluid state
47 template <class FluidState, typename std::enable_if_t<!std::is_same<FluidState, CompositionalFluidState>::value, int> = 0>
48 explicit CompositionalFluidState(const FluidState &fs)
49 { assign(fs); }
50
51 // copy and move constructor / assignment operator
52 CompositionalFluidState(const CompositionalFluidState &fs) = default;
53 CompositionalFluidState(CompositionalFluidState &&fs) = default;
54 CompositionalFluidState& operator=(const CompositionalFluidState &fs) = default;
55 CompositionalFluidState& operator=(CompositionalFluidState &&fs) = default;
56
57 /*****************************************************
58 * Generic access to fluid properties (No assumptions
59 * on thermodynamic equilibrium required)
60 *****************************************************/
61 /*!
62 * \brief Returns the index of the most wetting phase in the
63 * fluid-solid configuration (for porous medium systems).
64 */
65
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100901272 int wettingPhase() const { return wPhaseIdx_; }
66
67 /*!
68 * \brief Returns the saturation \f$S_\alpha\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[-]}\f$.
69 *
70 * The saturation is defined as the pore space occupied by the fluid divided by the total pore space:
71 * \f[S_\alpha := \frac{\phi \mathcal{V}_\alpha}{\phi \mathcal{V}}\f]
72 *
73 * \param phaseIdx the index of the phase
74 */
75 3138605455 Scalar saturation(int phaseIdx) const
76
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2517912616 { return saturation_[phaseIdx]; }
77
78 /*!
79 * \brief Returns the molar fraction \f$x^\kappa_\alpha\f$ of the component \f$\kappa\f$ in fluid phase \f$\alpha\f$ in \f$\mathrm{[-]}\f$.
80 *
81 * The molar fraction \f$x^\kappa_\alpha\f$ is defined as the ratio of the number of molecules
82 * of component \f$\kappa\f$ and the total number of molecules of the phase \f$\alpha\f$.
83 *
84 * \param phaseIdx the index of the phase
85 * \param compIdx the index of the component
86 */
87 10535490740 Scalar moleFraction(int phaseIdx, int compIdx) const
88
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3579491083 { return moleFraction_[phaseIdx][compIdx]; }
89
90 /*!
91 * \brief Returns the mass fraction \f$X^\kappa_\alpha\f$ of component \f$\kappa\f$ in fluid phase \f$\alpha\f$ in \f$\mathrm{[-]}\f$.
92 *
93 * The mass fraction \f$X^\kappa_\alpha\f$ is defined as the weight of all molecules of a
94 * component divided by the total mass of the fluid phase. It is related with the component's mole fraction by means of the relation
95 *
96 * \f[X^\kappa_\alpha = x^\kappa_\alpha \frac{M^\kappa}{\overline M_\alpha}\;,\f]
97 *
98 * where \f$M^\kappa\f$ is the molar mass of component \f$\kappa\f$ and
99 * \f$\overline M_\alpha\f$ is the mean molar mass of a molecule of phase
100 * \f$\alpha\f$.
101 *
102 * \param phaseIdx the index of the phase
103 * \param compIdx the index of the component
104 */
105 6217467920 Scalar massFraction(int phaseIdx, int compIdx) const
106 {
107 // calculate the mass fractions:
108 // for "mass" models this is just a back calculation
109
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2620148767 return sumMoleFractions_[phaseIdx]
110
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5970809174 * moleFraction(phaseIdx, compIdx)
111
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5973768770 * FluidSystem::molarMass(compIdx)
112
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1943295718 / averageMolarMass_[phaseIdx];
113 }
114
115 /*!
116 * \brief Returns the phase mass fraction, i.e. phase mass per total mass \f$\mathrm{[kg/kg]}\f$.
117 * \param phaseIdx the index of the phase
118 */
119 Scalar phaseMassFraction(int phaseIdx) const
120 {
121 Scalar totalMass = 0.0;
122
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30 for (int pIdx = 0; pIdx < numPhases; ++pIdx)
123 20 totalMass += saturation(pIdx)*density(pIdx);
124
125 10 return saturation(phaseIdx)*density(phaseIdx) / totalMass;
126 }
127
128 /*!
129 * \brief The average molar mass \f$\overline M_\alpha\f$ of phase \f$\alpha\f$ in \f$\mathrm{[kg/mol]}\f$
130 *
131 * The average molar mass is the mean mass of a mole of the
132 * fluid at current composition. It is defined as the sum of the
133 * component's molar masses weighted by the current mole fraction:
134 * \f[\mathrm{ \overline M_\alpha = \sum_\kappa M^\kappa x_\alpha^\kappa}\f]
135 */
136 92375929 Scalar averageMolarMass(int phaseIdx) const
137
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91985600 { return averageMolarMass_[phaseIdx]; }
138
139 /*!
140 * \brief The molar concentration \f$c^\kappa_\alpha\f$ of component \f$\kappa\f$ in fluid phase \f$\alpha\f$ in \f$\mathrm{[mol/m^3]}\f$
141 *
142 * This quantity is usually called "molar concentration" or just
143 * "concentration", but there are many other (though less common)
144 * measures for concentration.
145 *
146 * http://en.wikipedia.org/wiki/Concentration
147 */
148 875226 Scalar molarity(int phaseIdx, int compIdx) const
149 2673 { return molarDensity(phaseIdx)*moleFraction(phaseIdx, compIdx); }
150
151 /*!
152 * \brief The fugacity \f$f^\kappa_\alpha\f$ of component \f$\kappa\f$
153 * in fluid phase \f$\alpha\f$ in \f$\mathrm{[Pa]}\f$
154 *
155 * The fugacity is defined as:
156 * \f$f_\alpha^\kappa := \Phi^\kappa_\alpha x^\kappa_\alpha p_\alpha \;,\f$
157 * where \f$\Phi^\kappa_\alpha\f$ is the fugacity coefficient \cite reid1987 .
158 * The physical meaning of fugacity becomes clear from the equation:
159 * \f[f_\alpha^\kappa = p_\alpha \exp\left\{\frac{\zeta^\kappa_\alpha}{R T_\alpha} \right\} \;,\f]
160 * where \f$\zeta^\kappa_\alpha\f$ represents the \f$\kappa\f$'s chemical
161 * potential in phase \f$\alpha\f$, \f$R\f$ stands for the ideal gas constant,
162 * and \f$T_\alpha\f$ for the absolute temperature of phase \f$\alpha\f$. Assuming thermal equilibrium,
163 * there is a one-to-one mapping between a component's chemical potential
164 * \f$\zeta^\kappa_\alpha\f$ and its fugacity \f$f^\kappa_\alpha\f$. In this
165 * case chemical equilibrium can thus be expressed by:
166 * \f[f^\kappa := f^\kappa_\alpha = f^\kappa_\beta\quad\forall \alpha, \beta\f]
167 */
168 51090861 Scalar fugacity(int phaseIdx, int compIdx) const
169 51047431 { return fugacityCoefficient(phaseIdx, compIdx)*moleFraction(phaseIdx, compIdx)*pressure(phaseIdx); }
170
171 /*!
172 * \brief The fugacity coefficient \f$\Phi^\kappa_\alpha\f$ of component \f$\kappa\f$ in fluid phase \f$\alpha\f$ in \f$\mathrm{[-]}\f$
173 */
174 74937962 Scalar fugacityCoefficient(int phaseIdx, int compIdx) const
175
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125362471 { return fugacityCoefficient_[phaseIdx][compIdx]; }
176
177 /*!
178 * \brief The molar volume \f$v_{mol,\alpha}\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[m^3/mol]}\f$
179 *
180 * This quantity is the inverse of the molar density.
181 */
182 Scalar molarVolume(int phaseIdx) const
183
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4 { return 1.0/molarDensity(phaseIdx); }
184
185 /*!
186 * \brief The mass density \f$\rho_\alpha\f$ of the fluid phase
187 * \f$\alpha\f$ in \f$\mathrm{[kg/m^3]}\f$
188 */
189 9451847790 Scalar density(int phaseIdx) const
190
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8801908181 { return density_[phaseIdx]; }
191
192 /*!
193 * \brief The molar density \f$\rho_\alpha\f$ of the fluid phase
194 * \f$\alpha\f$ in \f$\mathrm{[mol/m^3]}\f$
195 */
196 2095651040 Scalar molarDensity(int phaseIdx) const
197
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2097616086 { return molarDensity_[phaseIdx]; }
198
199 /*!
200 * \brief The absolute temperature\f$T_\alpha\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[K]}\f$
201 */
202
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2447972041 Scalar temperature(int phaseIdx) const
203
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2832106816 { return temperature_[phaseIdx]; }
204
205 /*!
206 * \brief The pressure \f$p_\alpha\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[Pa]}\f$
207 */
208 4737520492 Scalar pressure(int phaseIdx) const
209
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4309367073 { return pressure_[phaseIdx]; }
210
211 /*!
212 * \brief The partial pressure of a component in a phase \f$\mathrm{[Pa]}\f$
213 * \todo is this needed?
214 */
215
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81067418 Scalar partialPressure(int phaseIdx, int compIdx) const
216 {
217
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45725315 assert(FluidSystem::isGas(phaseIdx));
218 40533771 return moleFraction(phaseIdx, compIdx) * pressure(phaseIdx);
219 }
220
221 /*!
222 * \brief The specific enthalpy \f$h_\alpha\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[J/kg]}\f$
223 */
224 426389552 Scalar enthalpy(int phaseIdx) const
225
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424236056 { return enthalpy_[phaseIdx]; }
226
227 /*!
228 * \brief The specific internal energy \f$u_\alpha\f$ of a fluid phase \f$\alpha\f$ in \f$\mathrm{[J/kg]}\f$
229 *
230 * The specific internal energy is defined by the relation:
231 *
232 * \f[u_\alpha = h_\alpha - \frac{p_\alpha}{\rho_\alpha}\f]
233 */
234 574082044 Scalar internalEnergy(int phaseIdx) const
235
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573890084 { return enthalpy_[phaseIdx] - pressure(phaseIdx)/density(phaseIdx); }
236
237 /*!
238 * \brief The dynamic viscosity \f$\mu_\alpha\f$ of fluid phase \f$\alpha\f$ in \f$\mathrm{[Pa s]}\f$
239 */
240 3464163002 Scalar viscosity(int phaseIdx) const
241
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935924047 { return viscosity_[phaseIdx]; }
242
243
244 /*****************************************************
245 * Access to fluid properties which only make sense
246 * if assuming thermodynamic equilibrium
247 *****************************************************/
248
249 /*!
250 * \brief The temperature within the domain \f$\mathrm{[K]}\f$
251 */
252 164018253 Scalar temperature() const
253
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135705760 { return temperature_[0]; }
254
255 /*!
256 * \brief The fugacity of a component \f$\mathrm{[Pa]}\f$
257 *
258 * This assumes chemical equilibrium.
259 */
260 38400 Scalar fugacity(int compIdx) const
261 38400 { return fugacity(0, compIdx); }
262
263
264 /*****************************************************
265 * Setter methods. Note that these are not part of the
266 * generic FluidState interface but specific for each
267 * implementation...
268 *****************************************************/
269
270 /*!
271 * \brief Retrieve all parameters from an arbitrary fluid
272 * state.
273 *
274 * \note If the other fluid state object is inconsistent with the
275 * thermodynamic equilibrium, the result of this method is
276 * undefined.
277 */
278 template <class FluidState>
279 1 void assign(const FluidState &fs)
280 {
281
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4 for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx)
282 {
283 3 averageMolarMass_[phaseIdx] = 0;
284 3 sumMoleFractions_[phaseIdx] = 0;
285 3 temperature_[phaseIdx] = fs.temperature();
286
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24 for (int compIdx = 0; compIdx < numComponents; ++compIdx)
287 {
288 21 moleFraction_[phaseIdx][compIdx] = fs.moleFraction(phaseIdx, compIdx);
289 21 fugacityCoefficient_[phaseIdx][compIdx] = fs.fugacityCoefficient(phaseIdx, compIdx);
290 21 averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compIdx]*FluidSystem::molarMass(compIdx);
291 21 sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compIdx];
292 }
293 3 pressure_[phaseIdx] = fs.pressure(phaseIdx);
294 3 saturation_[phaseIdx] = fs.saturation(phaseIdx);
295 3 density_[phaseIdx] = fs.density(phaseIdx);
296 3 molarDensity_[phaseIdx] = fs.molarDensity(phaseIdx);
297 3 enthalpy_[phaseIdx] = fs.enthalpy(phaseIdx);
298 3 viscosity_[phaseIdx] = fs.viscosity(phaseIdx);
299 }
300 1 wPhaseIdx_ = fs.wettingPhase();
301 1 }
302
303 /*!
304 * \brief Set the temperature \f$\mathrm{[K]}\f$ of all phases.
305 */
306 25963306 void setTemperature(Scalar value)
307 {
308
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59445088 for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx)
309
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55631238 temperature_[phaseIdx] = value;
310 }
311
312 /*!
313 * \brief Set the temperature \f$\mathrm{[K]}\f$ of a specific phase.
314 * This is not implemented in this fluidstate.
315 */
316 271754777 void setTemperature(const int phaseIdx, const Scalar value)
317
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271754777 { temperature_[phaseIdx] = value; }
318
319 /*!
320 * \brief Set the fluid pressure of a phase \f$\mathrm{[Pa]}\f$
321 */
322 199050970 void setPressure(int phaseIdx, Scalar value)
323
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154546999 { pressure_[phaseIdx] = value; }
324
325 /*!
326 * \brief Set the saturation of a phase \f$\mathrm{[-]}\f$
327 */
328 197813977 void setSaturation(int phaseIdx, Scalar value)
329
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197813969 { saturation_[phaseIdx] = value; }
330
331 /*!
332 * \brief Set the mole fraction of a component in a phase \f$\mathrm{[-]}\f$
333 * and update the average molar mass \f$\mathrm{[kg/mol]}\f$ according
334 * to the current composition of the phase
335 */
336 593352574 void setMoleFraction(int phaseIdx, int compIdx, Scalar value)
337 {
338 593397119 moleFraction_[phaseIdx][compIdx] = value;
339
340 // re-calculate the mean molar mass
341 593397119 sumMoleFractions_[phaseIdx] = 0.0;
342 593397119 averageMolarMass_[phaseIdx] = 0.0;
343
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2226218212 for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx)
344 {
345
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1645112512 sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compJIdx];
346
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2039822843 averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compJIdx]*FluidSystem::molarMass(compJIdx);
347 }
348 521473781 }
349
350 /*!
351 * \brief Set the mass fraction of a component in a phase \f$\mathrm{[-]}\f$
352 * and update the average molar mass \f$\mathrm{[kg/mol]}\f$ according
353 * to the current composition of the phase
354 */
355 68034467 void setMassFraction(int phaseIdx, int compIdx, Scalar value)
356 {
357 if (numComponents != 2)
358
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68034467 DUNE_THROW(Dune::NotImplemented, "This currently only works for 2 components.");
359 else
360 {
361 // calculate average molar mass of the gas phase
362 68034467 Scalar M1 = FluidSystem::molarMass(compIdx);
363
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68034467 Scalar M2 = FluidSystem::molarMass(1-compIdx);
364 68034467 Scalar X2 = 1.0-value;
365 68034467 Scalar avgMolarMass = M1*M2/(M2 + X2*(M1 - M2));
366
367 68034467 moleFraction_[phaseIdx][compIdx] = value * avgMolarMass / M1;
368 68034467 moleFraction_[phaseIdx][1-compIdx] = 1.0-moleFraction_[phaseIdx][compIdx];
369
370 // re-calculate the mean molar mass
371 68034467 sumMoleFractions_[phaseIdx] = 0.0;
372 68034467 averageMolarMass_[phaseIdx] = 0.0;
373
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204103401 for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx) {
374
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136068934 sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compJIdx];
375
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136076764 averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compJIdx]*FluidSystem::molarMass(compJIdx);
376 }
377 }
378 68034467 }
379
380 /*!
381 * \brief Set the fugacity coefficient \f$\Phi^\kappa_\alpha\f$ of component \f$\kappa\f$
382 * in fluid phase \f$\alpha\f$ in \f$\mathrm{[-]}\f$
383 */
384 221254550 void setFugacityCoefficient(int phaseIdx, int compIdx, Scalar value)
385 221254550 { fugacityCoefficient_[phaseIdx][compIdx] = value; }
386
387 /*!
388 * \brief Set the density of a phase \f$\mathrm{[kg / m^3]}\f$
389 */
390 298762337 void setDensity(int phaseIdx, Scalar value)
391
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297918667 { density_[phaseIdx] = value; }
392
393 /*!
394 * \brief Set the molar density of a phase \f$\mathrm{[mol / m^3]}\f$
395 */
396 298762337 void setMolarDensity(int phaseIdx, Scalar value)
397
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279665717 { molarDensity_[phaseIdx] = value; }
398
399 /*!
400 * \brief Set the specific enthalpy of a phase\f$\mathrm{[J/kg]}\f$
401 */
402 315765238 void setEnthalpy(int phaseIdx, Scalar value)
403 311043077 { enthalpy_[phaseIdx] = value; }
404
405 /*!
406 * \brief Set the dynamic viscosity of a phase \f$\mathrm{[Pa s]}\f$
407 */
408 312690349 void setViscosity(int phaseIdx, Scalar value)
409 312029998 { viscosity_[phaseIdx] = value; }
410
411 /*!
412 * \brief Set the index of the most wetting phase
413 */
414 102092394 void setWettingPhase(int phaseIdx)
415
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102092394 { wPhaseIdx_ = phaseIdx; }
416
417 protected:
418 //! zero-initialize all data members with braces syntax
419 std::array<std::array<Scalar, numComponents>, numPhases> moleFraction_ = {};
420 std::array<std::array<Scalar, numComponents>, numPhases> fugacityCoefficient_ = {};
421 std::array<Scalar, numPhases> averageMolarMass_ = {};
422 std::array<Scalar, numPhases> sumMoleFractions_ = {};
423 std::array<Scalar, numPhases> pressure_ = {};
424 std::array<Scalar, numPhases> saturation_ = {};
425 std::array<Scalar, numPhases> density_ = {};
426 std::array<Scalar, numPhases> molarDensity_ = {};
427 std::array<Scalar, numPhases> enthalpy_ = {};
428 std::array<Scalar, numPhases> viscosity_ = {};
429 std::array<Scalar, numPhases> temperature_ = {};
430
431 int wPhaseIdx_{0};
432 };
433
434 } // end namespace Dumux
435
436 #endif
437