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35 #include "sparsematrix.h"
41 #include "gromacs/legacyheaders/smalloc.h"
47 gmx_sparsematrix_init(int nrow)
50 gmx_sparsematrix_t *A;
56 snew(A->nalloc, nrow);
59 for (i = 0; i < nrow; i++)
71 gmx_sparsematrix_destroy(gmx_sparsematrix_t * A)
75 /* Release each row */
76 for (i = 0; i < A->nrow; i++)
78 if (A->data[i] != NULL)
83 /* Release the rowdata arrays */
87 /* Release matrix structure itself */
94 gmx_sparsematrix_print(FILE * stream,
95 gmx_sparsematrix_t * A)
99 for (i = 0; i < A->nrow; i++)
101 if (A->ndata[i] == 0)
103 for (j = 0; j < A->nrow; j++)
105 fprintf(stream, " %6.3f", 0.0);
112 for (j = 0; j < A->ndata[i]; j++)
114 while (k++ < A->data[i][j].col)
116 fprintf(stream, " %6.3f", 0.0);
118 fprintf(stream, " %6.3f", A->data[i][j].value);
120 while (k++ < A->nrow)
122 fprintf(stream, " %6.3f", 0.0);
125 fprintf(stream, "\n");
132 gmx_sparsematrix_value(gmx_sparsematrix_t * A,
136 gmx_bool found = FALSE;
140 assert(row < A->nrow);
144 /* Find previous value */
145 for (i = 0; i < A->ndata[row] && (found == FALSE); i++)
147 if (A->data[row][i].col == col)
150 value = A->data[row][i].value;
154 /* value=0 if we didn't find any match */
161 gmx_sparsematrix_increment_value(gmx_sparsematrix_t * A,
166 gmx_bool found = FALSE;
169 assert(row < A->nrow);
171 /* Try to find a previous entry with this row/col */
172 for (i = 0; i < A->ndata[row] && !found; i++)
174 if (A->data[row][i].col == col)
177 A->data[row][i].value += difference;
181 /* Add a new entry if nothing was found */
184 /* add the value at the end of the row */
185 if (A->ndata[row] == A->nalloc[row])
187 A->nalloc[row] += 100;
188 if (A->data[row] == NULL)
190 snew(A->data[row], A->nalloc[row]);
194 srenew(A->data[row], A->nalloc[row]);
197 A->data[row][A->ndata[row]].col = col;
198 /* Previous value was 0.0 */
199 A->data[row][A->ndata[row]].value = difference;
205 /* Routine to compare column values of two entries, used for quicksort of each row.
207 * The data entries to compare are of the type gmx_sparsematrix_entry_t, but quicksort
208 * uses void pointers as arguments, so we cast them back internally.
211 compare_columns(const void *v1, const void *v2)
213 int c1 = ((gmx_sparsematrix_entry_t *)v1)->col;
214 int c2 = ((gmx_sparsematrix_entry_t *)v2)->col;
232 gmx_sparsematrix_compress(gmx_sparsematrix_t * A)
236 for (i = 0; i < A->nrow; i++)
238 /* Remove last value on this row while it is zero */
239 while (A->ndata[i] > 0 && A->data[i][A->ndata[i]-1].value == 0)
244 /* Go through values on this row and look for more zero elements */
245 for (j = 0; j < A->ndata[i]; j++)
247 /* If this element was zero, exchange it with the last non-zero
248 * element on the row (yes, this will invalidate the sort order)
250 if (A->data[i][j].value == 0)
252 A->data[i][j].value = A->data[i][A->ndata[i]-1].value;
253 A->data[i][j].col = A->data[i][A->ndata[i]-1].col;
257 /* Only non-zero elements remaining on this row. Sort them after column index */
258 qsort((void *)(A->data[i]),
260 sizeof(gmx_sparsematrix_entry_t),
267 gmx_sparsematrix_vector_multiply(gmx_sparsematrix_t * A,
273 gmx_sparsematrix_entry_t * data; /* pointer to simplify data access */
275 for (i = 0; i < A->nrow; i++)
280 if (A->compressed_symmetric)
282 for (i = 0; i < A->nrow; i++)
288 for (k = 0; k < A->ndata[i]; k++)
303 /* not compressed symmetric storage */
304 for (i = 0; i < A->nrow; i++)
310 for (k = 0; k < A->ndata[i]; k++)