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39 #include "sparsematrix.h"
46 #include "gromacs/utility/smalloc.h"
48 gmx_sparsematrix_t* gmx_sparsematrix_init(int nrow)
51 gmx_sparsematrix_t* A;
57 snew(A->nalloc, nrow);
60 for (i = 0; i < nrow; i++)
70 void gmx_sparsematrix_destroy(gmx_sparsematrix_t* A)
74 /* Release each row */
75 for (i = 0; i < A->nrow; i++)
77 if (A->data[i] != nullptr)
82 /* Release the rowdata arrays */
86 /* Release matrix structure itself */
91 void gmx_sparsematrix_print(FILE* stream, gmx_sparsematrix_t* A)
95 for (i = 0; i < A->nrow; i++)
99 for (j = 0; j < A->nrow; j++)
101 fprintf(stream, " %6.3f", 0.0);
107 for (j = 0; j < A->ndata[i]; j++)
109 while (k++ < A->data[i][j].col)
111 fprintf(stream, " %6.3f", 0.0);
113 fprintf(stream, " %6.3f", A->data[i][j].value);
115 while (k++ < A->nrow)
117 fprintf(stream, " %6.3f", 0.0);
120 fprintf(stream, "\n");
125 real gmx_sparsematrix_value(gmx_sparsematrix_t* A, int row, int col)
127 gmx_bool found = FALSE;
131 assert(row < A->nrow);
135 /* Find previous value */
136 for (i = 0; i < A->ndata[row] && (found == FALSE); i++)
138 if (A->data[row][i].col == col)
141 value = A->data[row][i].value;
145 /* value=0 if we didn't find any match */
150 void gmx_sparsematrix_increment_value(gmx_sparsematrix_t* A, int row, int col, real difference)
152 gmx_bool found = FALSE;
155 assert(row < A->nrow);
157 /* Try to find a previous entry with this row/col */
158 for (i = 0; i < A->ndata[row] && !found; i++)
160 if (A->data[row][i].col == col)
163 A->data[row][i].value += difference;
167 /* Add a new entry if nothing was found */
170 /* add the value at the end of the row */
171 if (A->ndata[row] == A->nalloc[row])
173 A->nalloc[row] += 100;
174 if (A->data[row] == nullptr)
176 snew(A->data[row], A->nalloc[row]);
180 srenew(A->data[row], A->nalloc[row]);
183 A->data[row][A->ndata[row]].col = col;
184 /* Previous value was 0.0 */
185 A->data[row][A->ndata[row]].value = difference;
191 /* Routine to compare column values of two entries, used for quicksort of each row.
193 * The data entries to compare are of the type gmx_sparsematrix_entry_t, but quicksort
194 * uses void pointers as arguments, so we cast them back internally.
196 static int compare_columns(const void* v1, const void* v2)
198 int c1 = ((gmx_sparsematrix_entry_t*)v1)->col;
199 int c2 = ((gmx_sparsematrix_entry_t*)v2)->col;
216 void gmx_sparsematrix_compress(gmx_sparsematrix_t* A)
220 for (i = 0; i < A->nrow; i++)
222 /* Remove last value on this row while it is zero */
223 while (A->ndata[i] > 0 && A->data[i][A->ndata[i] - 1].value == 0)
228 /* Go through values on this row and look for more zero elements */
229 for (j = 0; j < A->ndata[i]; j++)
231 /* If this element was zero, exchange it with the last non-zero
232 * element on the row (yes, this will invalidate the sort order)
234 if (A->data[i][j].value == 0)
236 A->data[i][j].value = A->data[i][A->ndata[i] - 1].value;
237 A->data[i][j].col = A->data[i][A->ndata[i] - 1].col;
241 /* Only non-zero elements remaining on this row. Sort them after column index */
242 qsort((void*)(A->data[i]), A->ndata[i], sizeof(gmx_sparsematrix_entry_t), compare_columns);
247 void gmx_sparsematrix_vector_multiply(gmx_sparsematrix_t* A, real* x, real* y)
251 gmx_sparsematrix_entry_t* data; /* pointer to simplify data access */
253 for (i = 0; i < A->nrow; i++)
258 if (A->compressed_symmetric)
260 for (i = 0; i < A->nrow; i++)
266 for (k = 0; k < A->ndata[i]; k++)
281 /* not compressed symmetric storage */
282 for (i = 0; i < A->nrow; i++)
287 for (k = 0; k < A->ndata[i]; k++)