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CusiniMCusiniM
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working on testing mixed system.
1 parent a5bdc93 commit 9581b6a

13 files changed

+389
-294
lines changed

‎src/CMakeLists.txt‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -7,6 +7,8 @@ set( hpcReact_headers
77
reactions/bulkGeneric/EquilibriumReactionsReactionExtents_impl.hpp
88
reactions/bulkGeneric/KineticReactions.hpp
99
reactions/bulkGeneric/KineticReactions_impl.hpp
10+
reactions/bulkGeneric/MixedEquilibriumKineticReactions.hpp
11+
reactions/bulkGeneric/MixedEquilibriumKineticReactions_impl.hpp
1012
reactions/bulkGeneric/Parameters.hpp
1113
reactions/bulkGeneric/ParametersPredefined.hpp
1214
reactions/bulkGeneric/SpeciesUtilities.hpp

‎src/common/CArrayWrapper.hpp‎

Lines changed: 118 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,6 @@
11
#pragma once
22
#include "macros.hpp"
3+
#include <initializer_list>
34

45

56
/**
@@ -26,34 +27,53 @@ struct CArrayWrapper;
2627
template< typename T, int DIM0 >
2728
struct CArrayWrapper< T, DIM0 >
2829
{
30+
31+
constexpr CArrayWrapper() = default;
32+
33+
constexpr CArrayWrapper( std::initializer_list< T > init )
34+
{
35+
int i = 0;
36+
for( auto const & val : init )
37+
{
38+
data[i++] = val;
39+
}
40+
}
41+
42+
constexpr CArrayWrapper( CArrayWrapper const & src )
43+
{
44+
for( size_t i = 0; i < DIM0; i++ )
45+
{
46+
data[i] = src.data[i];
47+
}
48+
}
2949

3050
/**
3151
* @brief Read/write access to an element by index.
3252
* @param dim The index (must be in range [0, DIM0)).
3353
* @return Reference to the element at the specified index.
3454
*/
35-
HPCREACT_HOST_DEVICE inline T & operator()( int const dim ) { return data[dim]; }
55+
HPCREACT_HOST_DEVICE constexpr inline T & operator()( int const dim ) { return data[dim]; }
3656

3757
/**
3858
* @brief Read-only access to an element by index (const overload).
3959
* @param dim The index (must be in range [0, DIM0)).
4060
* @return Const reference to the element at the specified index.
4161
*/
42-
HPCREACT_HOST_DEVICE inline T const & operator()( int const dim ) const { return data[dim]; }
62+
HPCREACT_HOST_DEVICE constexpr inline T const & operator()( int const dim ) const { return data[dim]; }
4363

4464
/**
4565
* @brief Subscript operator for read/write access.
4666
* @param dim The index (must be in range [0, DIM0)).
4767
* @return Reference to the element at the specified index.
4868
*/
49-
HPCREACT_HOST_DEVICE inline T & operator[]( int const dim ) { return data[dim]; }
69+
HPCREACT_HOST_DEVICE constexpr inline T & operator[]( int const dim ) { return data[dim]; }
5070

5171
/**
5272
* @brief Subscript operator for read-only access (const overload).
5373
* @param dim The index (must be in range [0, DIM0)).
5474
* @return Const reference to the element at the specified index.
5575
*/
56-
HPCREACT_HOST_DEVICE inline T const & operator[]( int const dim ) const { return data[dim]; }
76+
HPCREACT_HOST_DEVICE constexpr inline T const & operator[]( int const dim ) const { return data[dim]; }
5777

5878
/// The underlying 1D C-style array.
5979
T data[DIM0];
@@ -72,13 +92,54 @@ struct CArrayWrapper< T, DIM0 >
7292
template< typename T, int DIM0, int DIM1 >
7393
struct CArrayWrapper< T, DIM0, DIM1 >
7494
{
95+
96+
constexpr CArrayWrapper() = default;
97+
98+
constexpr CArrayWrapper( CArrayWrapper const & src )
99+
{
100+
for( size_t i = 0; i < DIM0; i++ )
101+
{
102+
for ( size_t j = 0; j < DIM1; j++)
103+
data[i][j] = src.data[i][j];
104+
}
105+
}
106+
107+
/**
108+
* @brief Construct a 2D CArrayWrapper from nested initializer lists.
109+
*
110+
* Allows brace-initialization with a matrix-like structure:
111+
* @code
112+
* CArrayWrapper<double, 2, 3> mat = {
113+
* {1.0, 2.0, 3.0},
114+
* {4.0, 5.0, 6.0}
115+
* };
116+
* @endcode
117+
*
118+
* @param init A nested initializer list with exactly D0 rows and D1 elements per row.
119+
*
120+
* @note No runtime bounds checking is performed on the initializer dimensions.
121+
*/
122+
constexpr CArrayWrapper( std::initializer_list< std::initializer_list< T > > init )
123+
{
124+
int i = 0;
125+
for( auto const & row : init )
126+
{
127+
int j = 0;
128+
for( auto const & val : row )
129+
{
130+
data[i][j++] = val;
131+
}
132+
++i;
133+
}
134+
}
135+
75136
/**
76137
* @brief Read/write access to an element by 2D indices.
77138
* @param dim0 Index in the first dimension (range [0, DIM0)).
78139
* @param dim1 Index in the second dimension (range [0, DIM1)).
79140
* @return Reference to the element at the specified 2D location.
80141
*/
81-
HPCREACT_HOST_DEVICE inline T & operator()( int const dim0, int const dim1 )
142+
HPCREACT_HOST_DEVICE constexpr inline T & operator()( int const dim0, int const dim1 )
82143
{
83144
return data[dim0][dim1];
84145
}
@@ -89,7 +150,7 @@ struct CArrayWrapper< T, DIM0, DIM1 >
89150
* @param dim1 Index in the second dimension (range [0, DIM1)).
90151
* @return Const reference to the element at the specified 2D location.
91152
*/
92-
HPCREACT_HOST_DEVICE inline T const & operator()( int const dim0, int const dim1 ) const
153+
HPCREACT_HOST_DEVICE constexpr inline T const & operator()( int const dim0, int const dim1 ) const
93154
{
94155
return data[dim0][dim1];
95156
}
@@ -101,7 +162,7 @@ struct CArrayWrapper< T, DIM0, DIM1 >
101162
*
102163
* This allows usage like `obj[dim0][dim1]`.
103164
*/
104-
HPCREACT_HOST_DEVICE inline T ( & operator[]( int const dim0 ))[DIM1]
165+
HPCREACT_HOST_DEVICE constexpr inline T ( & operator[]( int const dim0 ))[DIM1]
105166
{
106167
return data[dim0];
107168
}
@@ -111,7 +172,7 @@ struct CArrayWrapper< T, DIM0, DIM1 >
111172
* @param dim0 The row index (range [0, DIM0)).
112173
* @return Const reference to an array of type T[DIM1].
113174
*/
114-
HPCREACT_HOST_DEVICE inline T const (&operator[]( int const dim0 ) const)[DIM1]
175+
HPCREACT_HOST_DEVICE constexpr inline T const (&operator[]( int const dim0 ) const)[DIM1]
115176
{
116177
return data[dim0];
117178
}
@@ -134,6 +195,51 @@ struct CArrayWrapper< T, DIM0, DIM1 >
134195
template< typename T, int DIM0, int DIM1, int DIM2 >
135196
struct CArrayWrapper< T, DIM0, DIM1, DIM2 >
136197
{
198+
199+
constexpr CArrayWrapper() = default;
200+
201+
/**
202+
* @brief Construct a 3D CArrayWrapper from nested initializer lists.
203+
*
204+
* Enables tensor-like initialization using triple-nested braces:
205+
* @code
206+
* CArrayWrapper<double, 2, 2, 2> cube = {
207+
* {
208+
* {1.0, 2.0},
209+
* {3.0, 4.0}
210+
* },
211+
* {
212+
* {5.0, 6.0},
213+
* {7.0, 8.0}
214+
* }
215+
* };
216+
* @endcode
217+
*
218+
* @param init A three-level nested initializer list with D0 planes, D1 rows per plane,
219+
* and D2 elements per row.
220+
*
221+
* @note This constructor does not perform size validation. Incorrect initializer sizes
222+
* may lead to undefined behavior.
223+
*/
224+
constexpr CArrayWrapper( std::initializer_list< std::initializer_list< std::initializer_list< T > > > init )
225+
{
226+
int i = 0;
227+
for( auto const & plane : init )
228+
{
229+
int j = 0;
230+
for( auto const & row : plane )
231+
{
232+
int k = 0;
233+
for( auto const & val : row )
234+
{
235+
data[i][j][k++] = val;
236+
}
237+
++j;
238+
}
239+
++i;
240+
}
241+
}
242+
137243
/**
138244
* @brief Read/write access to an element by 3D indices.
139245
* @param dim0 Index in the first dimension (range [0, DIM0)).
@@ -144,7 +250,7 @@ struct CArrayWrapper< T, DIM0, DIM1, DIM2 >
144250
* @note Currently, this function incorrectly indexes data[dim0][dim1], missing dim2.
145251
* It should be `data[dim0][dim1][dim2]`. Please correct if intended.
146252
*/
147-
HPCREACT_HOST_DEVICE inline T & operator()( int const dim0, int const dim1, int const dim2 )
253+
HPCREACT_HOST_DEVICE constexpr inline T & operator()( int const dim0, int const dim1, int const dim2 )
148254
{
149255
// NOTE: This looks like a bug in your original code. Should be data[dim0][dim1][dim2].
150256
return data[dim0][dim1][dim2];
@@ -157,7 +263,7 @@ struct CArrayWrapper< T, DIM0, DIM1, DIM2 >
157263
* @param dim2 Index in the third dimension (range [0, DIM2)).
158264
* @return Const reference to the element at the specified 3D location.
159265
*/
160-
HPCREACT_HOST_DEVICE inline T const & operator()( int const dim0, int const dim1, int const dim2 ) const
266+
HPCREACT_HOST_DEVICE constexpr inline T const & operator()( int const dim0, int const dim1, int const dim2 ) const
161267
{
162268
// NOTE: Same potential bug as above. Should be data[dim0][dim1][dim2].
163269
return data[dim0][dim1][dim2];
@@ -170,7 +276,7 @@ struct CArrayWrapper< T, DIM0, DIM1, DIM2 >
170276
*
171277
* This allows usage like `obj[dim0][dim1][dim2]`.
172278
*/
173-
HPCREACT_HOST_DEVICE inline T ( & operator[]( int const dim0 ))[DIM1][DIM2]
279+
HPCREACT_HOST_DEVICE constexpr inline T ( & operator[]( int const dim0 ))[DIM1][DIM2]
174280
{
175281
return data[dim0];
176282
}
@@ -180,7 +286,7 @@ struct CArrayWrapper< T, DIM0, DIM1, DIM2 >
180286
* @param dim0 The slice index (range [0, DIM0)).
181287
* @return Const reference to an array of type T[DIM1][DIM2].
182288
*/
183-
HPCREACT_HOST_DEVICE inline T const (&operator[]( int const dim0 ) const)[DIM1][DIM2]
289+
HPCREACT_HOST_DEVICE constexpr inline T const (&operator[]( int const dim0 ) const)[DIM1][DIM2]
184290
{
185291
return data[dim0];
186292
}

‎src/reactions/bulkGeneric/EquilibriumReactionsAggregatePrimaryConcentration_impl.hpp‎

Lines changed: 2 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -30,9 +30,7 @@ EquilibriumReactions< REAL_TYPE,
3030
ARRAY_2D & jacobian )
3131
{
3232
HPCREACT_UNUSED_VAR( temperature );
33-
constexpr int numSpecies = PARAMS_DATA::numSpecies;
34-
constexpr int numSecondarySpecies = PARAMS_DATA::numReactions;
35-
constexpr int numPrimarySpecies = numSpecies - numSecondarySpecies;
33+
constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies();
3634

3735
RealType aggregatePrimaryConcentrations[numPrimarySpecies] = {0.0};
3836
ARRAY_2D dAggregatePrimarySpeciesConcentrationsDerivatives_dLogPrimarySpeciesConcentrations = {{{0.0}}};
@@ -68,9 +66,7 @@ EquilibriumReactions< REAL_TYPE,
6866
ARRAY_1D & logPrimarySpeciesConcentration )
6967
{
7068
HPCREACT_UNUSED_VAR( temperature );
71-
constexpr int numSpecies = PARAMS_DATA::numSpecies;
72-
constexpr int numReactions = PARAMS_DATA::numReactions;
73-
constexpr int numPrimarySpecies = numSpecies - numReactions;
69+
constexpr int numPrimarySpecies = PARAMS_DATA::numPrimarySpecies();
7470

7571
double residual[numPrimarySpecies] = { 0.0 };
7672
// double aggregatePrimarySpeciesConcentration[numPrimarySpecies] = { 0.0 };

‎src/reactions/bulkGeneric/EquilibriumReactionsReactionExtents_impl.hpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -32,8 +32,8 @@ EquilibriumReactions< REAL_TYPE,
3232
{
3333

3434
HPCREACT_UNUSED_VAR( temperature );
35-
constexpr int numSpecies = PARAMS_DATA::numSpecies;
36-
constexpr int numReactions = PARAMS_DATA::numReactions;
35+
constexpr int numSpecies = PARAMS_DATA::numSpecies();
36+
constexpr int numReactions = PARAMS_DATA::numReactions();
3737

3838
// initialize the species concentration
3939
RealType speciesConcentration[numSpecies];
@@ -115,8 +115,8 @@ EquilibriumReactions< REAL_TYPE,
115115
ARRAY_1D & speciesConcentration )
116116
{
117117
HPCREACT_UNUSED_VAR( temperature );
118-
constexpr int numSpecies = PARAMS_DATA::numSpecies;
119-
constexpr int numReactions = PARAMS_DATA::numReactions;
118+
constexpr int numSpecies = PARAMS_DATA::numSpecies();
119+
constexpr int numReactions = PARAMS_DATA::numReactions();
120120
double residual[numReactions] = { 0.0 };
121121
double xi[numReactions] = { 0.0 };
122122
double dxi[numReactions] = { 0.0 };

‎src/reactions/bulkGeneric/KineticReactions.hpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -79,7 +79,7 @@ class KineticReactions
7979
ARRAY_1D_TO_CONST const & speciesConcentration,
8080
ARRAY_1D & reactionRates )
8181
{
82-
REAL_TYPE reactionRatesDerivatives[PARAMS_DATA::numReactions][PARAMS_DATA::numSpecies] = { {0.0} };
82+
REAL_TYPE reactionRatesDerivatives[PARAMS_DATA::numReactions()][PARAMS_DATA::numSpecies()] = { {0.0} };
8383
computeReactionRates_impl< PARAMS_DATA, false >( temperature,
8484
params,
8585
speciesConcentration,

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