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authorThomas White <taw@physics.org>2011-08-11 14:51:26 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:36 +0100
commit9dccffae8faeb230f7b175aabcd539b02ec853d5 (patch)
tree661e529ce560aa5e0fa32f13690080829bf6a0d6 /src
parent45810fe8f509521683260aebd1a1b9d7a3d0d5de (diff)
Tweak order of cell refinement
Diffstat (limited to 'src')
-rw-r--r--src/reax.c23
1 files changed, 12 insertions, 11 deletions
diff --git a/src/reax.c b/src/reax.c
index d9e7fecd..959aae2d 100644
--- a/src/reax.c
+++ b/src/reax.c
@@ -102,8 +102,8 @@ static double check_dir(struct dvec *dir, ImageFeatureList *flist,
/* Refine a direct space vector. From Clegg (1984) */
-static double refine_vector(double *x, double *y, double *z,
- ImageFeatureList *flist)
+static double iterate_refine_vector(double *x, double *y, double *z,
+ ImageFeatureList *flist)
{
int fi, n, err;
gsl_matrix *C;
@@ -200,20 +200,19 @@ static void refine_cell(struct image *image, UnitCell *cell,
int i;
double sm;
+ cell_get_cartesian(cell, &ax, &ay, &az, &bx, &by, &bz, &cx, &cy, &cz);
i = 0;
do {
- cell_get_cartesian(cell, &ax, &ay, &az,
- &bx, &by, &bz,
- &cx, &cy, &cz);
- sm = refine_vector(&ax, &ay, &az, flist);
- sm += refine_vector(&bx, &by, &bz, flist);
- sm += refine_vector(&cx, &cy, &cz, flist);
- cell_set_cartesian(cell, ax, ay, az, bx, by, bz, cx, cy, cz);
+ sm = iterate_refine_vector(&ax, &ay, &az, flist);
+ sm += iterate_refine_vector(&bx, &by, &bz, flist);
+ sm += iterate_refine_vector(&cx, &cy, &cz, flist);
i++;
} while ( (sm > 0.001e-9) && (i<10) );
+ cell_set_cartesian(cell, ax, ay, az, bx, by, bz, cx, cy, cz);
+
if ( i == 10 ) {
cell_free(image->indexed_cell);
image->indexed_cell = NULL;
@@ -270,13 +269,12 @@ static void fine_search(struct reax_private *p, ImageFeatureList *flist,
max = m;
s = i;
}
+
}
assert(s>0);
modv = (double)s / (2.0*pmax);
*x *= modv; *y *= modv; *z *= modv;
-
- refine_vector(x, y, z, flist);
}
@@ -424,6 +422,9 @@ void reax_index(IndexingPrivate *pp, struct image *image, UnitCell *cell)
fftw_free(fft_in);
fftw_free(fft_out);
+
+ /* We fill in indexed_cell but none of the candidate_cells, which
+ * bypasses any cell reduction which is selected. */
}