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uncrustify
1 parent fed4292 commit 5b80257

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lines changed

‎src/reactions/exampleSystems/BulkGeneric.hpp‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -71,6 +71,7 @@ simpleTestRateParams =
7171
// reverse rate constants
7272
{ 1.0, 0.5 }
7373
};
74+
// *****UNCRUSTIFY-ON******
7475

7576
} // namespace bulkGeneric
7677
} // namespace hpcReact

‎src/reactions/exampleSystems/MoMasBenchmark.hpp‎

Lines changed: 30 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -6,53 +6,53 @@ namespace hpcReact
66
{
77
namespace MomMasBenchmark
88
{
9-
using simpleSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 12, 7, 7 >;
9+
using simpleSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 12, 7, 7 >;
1010

11-
constexpr simpleSystemType simpleSystemParams =
11+
constexpr simpleSystemType simpleSystemParams =
1212
{
1313
// Stoichiometric matrix [7 rows × 12 columns]
1414
// Columns 0–6 are secondary species (must be -1 on the diagonal)
1515
// Columns 7–11 are primary species: {X1, X2, X3, X4, S}
1616
{
1717
// C1 C2 C3 C4 C5 CS1 CS2 | X1 X2 X3 X4 S
18-
{ -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = X2
19-
{ 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 * X3
20-
{ 0, 0, -1, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = X2 * X4
21-
{ 0, 0, 0, -1, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4
22-
{ 0, 0, 0, 0, -1, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4
23-
{ 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S
24-
{ 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 } // CS2 = -3X2 + X4 + 2S
18+
{ -1, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0 }, // C1 = X2
19+
{ 0, -1, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0 }, // C2 = X2 * X3
20+
{ 0, 0, -1, 0, 0, 0, 0, 0, -1, 0, 1, 0 }, // C3 = X2 * X4
21+
{ 0, 0, 0, -1, 0, 0, 0, 0, -4, 1, 3, 0 }, // C4 = -4X2 + X3 + 3X4
22+
{ 0, 0, 0, 0, -1, 0, 0, 0, 4, 3, 1, 0 }, // C5 = 4X2 + 3X3 + X4
23+
{ 0, 0, 0, 0, 0, -1, 0, 0, 3, 1, 0, 1 }, // CS1 = 3X2 + X3 + S
24+
{ 0, 0, 0, 0, 0, 0, -1, 0, -3, 0, 1, 2 } // CS2 = -3X2 + X4 + 2S
2525
},
2626

2727
// Equilibrium constants K
2828
{
29-
1.0e-12, // C1
30-
1.0, // C2
31-
1.0, // C3
32-
0.1, // C4
33-
1.0e35, // C5
34-
1.0e6, // CS1
35-
1.0e-1 // CS2
29+
1.0e-12, // C1
30+
1.0, // C2
31+
1.0, // C3
32+
0.1, // C4
33+
1.0e35, // C5
34+
1.0e6, // CS1
35+
1.0e-1 // CS2
3636
},
3737

38-
// Forward rate constants
38+
// Forward rate constants
3939
{ 0.0,
40-
0.0,
41-
0.0,
42-
0.0,
43-
0.0,
44-
0.0,
45-
0.0
40+
0.0,
41+
0.0,
42+
0.0,
43+
0.0,
44+
0.0,
45+
0.0
4646
},
4747

48-
// Reverse rate constants
48+
// Reverse rate constants
4949
{ 0.0,
50-
0.0,
51-
0.0,
52-
0.0,
53-
0.0,
54-
0.0,
55-
0.0
50+
0.0,
51+
0.0,
52+
0.0,
53+
0.0,
54+
0.0,
55+
0.0
5656
},
5757
};
5858

‎src/reactions/geochemistry/Carbonate.hpp‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -102,5 +102,7 @@ constexpr CArrayWrapper<double, 11> reverseRates =
102102
constexpr carbonateSystemAllEquilibriumType carbonateSystemAllEquilibrium( carbonate::stoichMatrix, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
103103
constexpr carbonateSystemType carbonateSystem( carbonate::stoichMatrixNosolid, carbonate::equilibriumConstants, carbonate::forwardRates, carbonate::reverseRates );
104104

105+
// *****UNCRUSTIFY-ON******
106+
105107
} // namespace geochemistry
106108
} // namespace hpcReact

‎src/reactions/geochemistry/Forge.hpp‎

Lines changed: 85 additions & 82 deletions
Original file line numberDiff line numberDiff line change
@@ -11,101 +11,104 @@ namespace geochemistry
1111
namespace forge
1212
{
1313

14-
// Stoichiometric matrix [13 reactions × 23 species]
15-
// Columns 0–12: secondary species (must be -1 on diagonal)
16-
// Columns 13–22: primary species
17-
constexpr CArrayWrapper< double, 19, 26 > soichMatrix =
18-
{// CaCO₃ CaHCO₃⁺ CaSO₄ CaCl⁺ CaCl₂ MgHCO₃⁺ MgCO₃ MgCl⁺ CO₂(aq) HSO₄⁻ KHSO₄ HSiO₃⁻ NaHSilO₃ NaCl KCl KSO₄⁻ | H⁺ Ca²⁺ Mg²⁺ Na⁺ K⁺ Al³⁺ HCO₃⁻ SO₄²⁻ Cl⁻ SiO₂(aq)
19-
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
20-
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
21-
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
22-
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
23-
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0 }, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻
24-
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
25-
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgCO₃(aq) + H⁺⇌ Mg²⁺ + HCO₃⁻
26-
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0 }, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
27-
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0 }, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
28-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0 }, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
29-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
30-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1 }, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
31-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 1 }, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
32-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0 }, // NaCl ⇌ Na⁺ + Cl⁻
33-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0 }, // KCl ⇌ K⁺ + Cl⁻
34-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
35-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 1, 1, 0, 0, 0, 2, 0, 0, 0 }, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
36-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 0, 1, 1, 0, 0, 0, 3 }, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
37-
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 1, 0, 1, 0, 1, 0, 3 } // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
14+
// Stoichiometric matrix [13 reactions × 23 species]
15+
// Columns 0–12: secondary species (must be -1 on diagonal)
16+
// Columns 13–22: primary species
17+
constexpr CArrayWrapper< double, 19, 26 > soichMatrix =
18+
{ // CaCO₃ CaHCO₃⁺ CaSO₄ CaCl⁺ CaCl₂ MgHCO₃⁺ MgCO₃ MgCl⁺ CO₂(aq) HSO₄⁻ KHSO₄ HSiO₃⁻ NaHSilO₃ NaCl KCl KSO₄⁻ | H⁺ Ca²⁺ Mg²⁺ Na⁺ K⁺
19+
// Al³⁺ HCO₃⁻ SO₄²⁻ Cl⁻ SiO₂(aq)
20+
{ -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
21+
{ 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0, 0, 0 }, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
22+
{ 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
23+
{ 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0 }, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
24+
{ 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 2, 0 }, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻
25+
{ 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
26+
{ 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 1, 0, 0, 0, 1, 0, 0, 0 }, // MgCO₃(aq) + H⁺⇌ Mg²⁺ + HCO₃⁻
27+
{ 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0 }, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
28+
{ 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 1, 0, 0, 0 }, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
29+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 0, 0 }, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
30+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
31+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 1 }, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
32+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 1, 0, 0, 1, 0, 0, 0, 0, 0, 1 }, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
33+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 1, 0 }, // NaCl ⇌ Na⁺ + Cl⁻
34+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0 }, // KCl ⇌ K⁺ + Cl⁻
35+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 0 }, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
36+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 1, 1, 0, 0, 0, 2, 0, 0, 0 }, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ +
37+
// 2HCO₃⁻
38+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 0, 1, 1, 0, 0, 0, 3 }, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ +
39+
// 3SiO₂(aq)
40+
{ 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 0, 0, 1, 0, 1, 0, 1, 0, 3 } // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
3841
};
3942

4043
// Must convert these. They should not be the log.
4144
constexpr CArrayWrapper< double, 19 > equilibriumConstants =
4245
{
43-
5.9636, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
44-
-1.4181, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
45-
-2.5111, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
46-
0.3811, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
47-
0.3811, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
48-
-1.4355, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
49-
-6.5632, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
50-
-0.1820, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
51-
-6.3882, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
52-
-3.0020, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
53-
-2.2935, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
54-
-9.0844, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
55-
-7.8291, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
56-
0.4730, // NaCl ⇌ Na⁺ + Cl⁻
57-
0.9240, // KCl ⇌ K⁺ + Cl⁻
58-
-1.1946, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
59-
0.0944, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
60-
-1.8683, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
61-
0.2236 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
46+
5.9636, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
47+
-1.4181, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
48+
-2.5111, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
49+
0.3811, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
50+
0.3811, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
51+
-1.4355, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
52+
-6.5632, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
53+
-0.1820, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
54+
-6.3882, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
55+
-3.0020, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
56+
-2.2935, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
57+
-9.0844, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
58+
-7.8291, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
59+
0.4730, // NaCl ⇌ Na⁺ + Cl⁻
60+
0.9240, // KCl ⇌ K⁺ + Cl⁻
61+
-1.1946, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
62+
0.0944, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
63+
-1.8683, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
64+
0.2236 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
6265
};
6366

6467
constexpr CArrayWrapper< double, 19 > fwRateConstant =
6568
{
66-
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
67-
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
68-
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
69-
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
70-
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
71-
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
72-
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
73-
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
74-
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
75-
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
76-
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
77-
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
78-
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
79-
0.0, // NaCl ⇌ Na⁺ + Cl⁻
80-
0.0, // KCl ⇌ K⁺ + Cl⁻
81-
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
82-
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
83-
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
84-
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
69+
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
70+
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
71+
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
72+
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
73+
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
74+
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
75+
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
76+
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
77+
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
78+
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
79+
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
80+
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
81+
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
82+
0.0, // NaCl ⇌ Na⁺ + Cl⁻
83+
0.0, // KCl ⇌ K⁺ + Cl⁻
84+
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
85+
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
86+
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
87+
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
8588
};
8689

8790

8891
constexpr CArrayWrapper< double, 19 > reverseRateConstant =
8992
{
90-
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
91-
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
92-
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
93-
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
94-
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
95-
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
96-
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
97-
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
98-
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
99-
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
100-
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
101-
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
102-
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
103-
0.0, // NaCl ⇌ Na⁺ + Cl⁻
104-
0.0, // KCl ⇌ K⁺ + Cl⁻
105-
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
106-
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
107-
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
108-
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
93+
0.0, // CaCO₃(aq) + H⁺ ⇌ Ca²⁺ + HCO₃⁻
94+
0.0, // CaHCO₃⁺ ⇌ Ca²⁺ + HCO₃⁻
95+
0.0, // CaSO₄ ⇌ Ca²⁺ + SO₄²⁻
96+
0.0, // CaCl⁺ ⇌ Ca²⁺ + Cl⁻
97+
0.0, // CaCl₂ ⇌ Ca²⁺ + 2Cl⁻ (approximate, same source)
98+
0.0, // MgHCO₃⁺ ⇌ Mg²⁺ + HCO₃⁻
99+
0.0, // MgCO₃(aq) + H⁺ ⇌ Mg²⁺ + HCO₃⁻
100+
0.0, // MgCl⁺ ⇌ Mg²⁺ + Cl⁻
101+
0.0, // CO₂(aq) + H₂O ⇌ H⁺ + HCO₃⁻
102+
0.0, // HSO₄⁻ ⇌ H⁺ + SO₄²⁻
103+
0.0, // KHSO₄ ⇌ H⁺ + K⁺ + SO₄²⁻
104+
0.0, // HSiO₃⁻ ⇌ H⁺ + SiO₂(aq)
105+
0.0, // NaHSilO₃ ⇌ H⁺ + Na⁺ + SiO₂(aq)
106+
0.0, // NaCl ⇌ Na⁺ + Cl⁻
107+
0.0, // KCl ⇌ K⁺ + Cl⁻
108+
0.0, // KSO₄⁻ ⇌ K⁺ + SO₄²⁻
109+
1.0, // Dolomite: CaMg(CO₃)₂(s) + 2H⁺ ⇌ Ca²⁺ + Mg²⁺ + 2HCO₃⁻
110+
1.0, // Microcline: KAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + K⁺ + 3SiO₂(aq)
111+
1.0 // Albite: NaAlSi₃O₈(s) + 4H⁺ ⇌ Al³⁺ + Na⁺ + 3SiO₂(aq)
109112
};
110113

111114
}
@@ -118,4 +121,4 @@ constexpr forgeSystemType forgeSystem( forge::soichMatrix, forge::equilibriumCon
118121

119122
}
120123

121-
}
124+
}

‎src/reactions/geochemistry/GeochemicalSystems.hpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -11,10 +11,10 @@ namespace hpcReact
1111

1212
namespace geochemistry
1313
{
14-
using systemTypes = std::variant< ultramaficSystemType,
15-
carbonateSystemType,
16-
carbonateSystemAllEquilibriumType,
17-
forgeSystemType >;
14+
using systemTypes = std::variant< ultramaficSystemType,
15+
carbonateSystemType,
16+
carbonateSystemAllEquilibriumType,
17+
forgeSystemType >;
1818

1919
} // namespace geochemistry
2020
} // namespace hpcReact

‎src/reactions/geochemistry/Ultramafics.hpp‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -116,7 +116,7 @@ constexpr CArrayWrapper<double, 21> reverseRates =
116116
2.10E-25 // Mg(OH)2 + 2H+ = Mg++ + 2H2O
117117
};
118118
};
119-
119+
120120
using ultramaficSystemAllKineticType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 0 >;
121121
using ultramaficSystemAllEquilibriumType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 21 >;
122122
using ultramaficSystemType = reactionsSystems::MixedReactionsParameters< double, int, int, 25, 21, 16 >;
@@ -125,5 +125,6 @@ constexpr CArrayWrapper<double, 21> reverseRates =
125125
constexpr ultramaficSystemAllEquilibriumType ultramaficSystemAllEquilibrium( ultramafics::stoichMatrix, ultramafics::equilibriumConstants, ultramafics::forwardRates, ultramafics::reverseRates );
126126
constexpr ultramaficSystemType ultramaficSystem( ultramafics::stoichMatrix, ultramafics::equilibriumConstants, ultramafics::forwardRates, ultramafics::reverseRates );
127127

128+
// *****UNCRUSTIFY-ON******
128129
} // namespace geochemistry
129130
} // namespace hpcReact

‎src/reactions/geochemistry/unitTests/testGeochemicalEquilibriumReactions.cpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -92,8 +92,8 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 )
9292
{
9393

9494
using EquilibriumReactionsType = reactionsSystems::EquilibriumReactions< double,
95-
int,
96-
int >;
95+
int,
96+
int >;
9797

9898
constexpr int numPrimarySpecies = hpcReact::geochemistry::carbonateSystemAllEquilibrium.numPrimarySpecies();
9999

@@ -103,9 +103,9 @@ TEST( testEquilibriumReactions, testcarbonateSystemAllEquilibrium2 )
103103
3.76e-1, // HCO3-
104104
3.87e-2, // Ca+2
105105
3.21e-2, // SO4-2
106-
1.89, // Cl-
106+
1.89, // Cl-
107107
1.65e-2, // Mg+2
108-
1.09 // Na+1
108+
1.09 // Na+1
109109
};
110110

111111

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