diff options
| author | Thomas White <taw@bitwiz.org.uk> | 2010-02-02 15:04:41 +0100 |
|---|---|---|
| committer | Thomas White <taw@bitwiz.org.uk> | 2010-02-02 15:04:41 +0100 |
| commit | 9c3d9caa7b6fd066c53abf5773a05a83b30d3688 (patch) | |
| tree | 6fba37776a649eb2e36dd82ad77b25e18d10246c /src/dirax.c | |
| parent | d19a20b8c457e7e433dcd18e857de34f3f73f834 (diff) | |
Match the unit cell to a model cell after indexing
Diffstat (limited to 'src/dirax.c')
| -rw-r--r-- | src/dirax.c | 14 |
1 files changed, 4 insertions, 10 deletions
diff --git a/src/dirax.c b/src/dirax.c index 2c0675da..4161c79c 100644 --- a/src/dirax.c +++ b/src/dirax.c @@ -69,13 +69,7 @@ static void dirax_parseline(const char *line, struct image *image) if ( line[i] == 'R' ) rf = 1; if ( (line[i] == 'D') && rf ) { image->dirax_read_cell = 1; - if ( image->molecule == NULL ) { - image->molecule = malloc(sizeof(struct molecule)); - } else if ( image->molecule->cell ) { - free(image->molecule->cell); - free(image->molecule); - } - image->molecule->cell = cell_new(); + image->indexed_cell = cell_new(); return; } i++; @@ -86,7 +80,7 @@ static void dirax_parseline(const char *line, struct image *image) /* First row of unit cell values */ float ax, ay, az, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &ax, &ay, &az); - cell_set_cartesian_a(image->molecule->cell, + cell_set_cartesian_a(image->indexed_cell, ax*1e-10, ay*1e-10, az*1e-10); image->dirax_read_cell++; return; @@ -94,7 +88,7 @@ static void dirax_parseline(const char *line, struct image *image) /* First row of unit cell values */ float bx, by, bz, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &bx, &by, &bz); - cell_set_cartesian_b(image->molecule->cell, + cell_set_cartesian_b(image->indexed_cell, bx*1e-10, by*1e-10, bz*1e-10); image->dirax_read_cell++; return; @@ -102,7 +96,7 @@ static void dirax_parseline(const char *line, struct image *image) /* First row of unit cell values */ float cx, cy, cz, d; sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz); - cell_set_cartesian_c(image->molecule->cell, + cell_set_cartesian_c(image->indexed_cell, cx*1e-10, cy*1e-10, cz*1e-10); STATUS("Read a direct space unit cell from DirAx\n"); /* FIXME: Do something */ |