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authorThomas White <taw@physics.org>2012-10-01 17:05:43 +0200
committerThomas White <taw@physics.org>2012-10-02 15:02:12 +0200
commitd51007fe1a9d8a797bdd9b71eea715a09252cc6e (patch)
tree4ad51c1254344fad9bac57ab4307d6aabea1aa07 /src/render_hkl.c
parent9aafac1398cfe51c3082f3a708c1fe044f0f6884 (diff)
render_hkl: New option "--zone" for selecting Laue zone number
Diffstat (limited to 'src/render_hkl.c')
-rw-r--r--src/render_hkl.c23
1 files changed, 18 insertions, 5 deletions
diff --git a/src/render_hkl.c b/src/render_hkl.c
index 3ae3b345..7818b304 100644
--- a/src/render_hkl.c
+++ b/src/render_hkl.c
@@ -158,7 +158,7 @@ static void draw_circles(double xh, double xk, double xl,
cairo_t *dctx, int wght, double boost, int colscale,
UnitCell *cell, double radius, double theta,
double as, double bs, double cx, double cy,
- double scale, double max_val)
+ double scale, double max_val, signed int zone)
{
Reflection *refl;
RefListIterator *iter;
@@ -193,7 +193,7 @@ static void draw_circles(double xh, double xk, double xl,
get_equiv(sym, m, i, ha, ka, la, &h, &k, &l);
/* Is the reflection in the zone? */
- if ( h*zh + k*zk + l*zl != 0 ) continue;
+ if ( h*zh + k*zk + l*zl != zone ) continue;
xi = (h*xh + k*xk + l*xl) / nx;
yi = (h*yh + k*yk + l*yl) / ny;
@@ -300,7 +300,7 @@ static void render_za(UnitCell *cell, RefList *list,
int colscale,
signed int xh, signed int xk, signed int xl,
signed int yh, signed int yk, signed int yl,
- const char *outfile, double scale_top)
+ const char *outfile, double scale_top, signed int zone)
{
cairo_surface_t *surface;
cairo_t *dctx;
@@ -416,7 +416,7 @@ static void render_za(UnitCell *cell, RefList *list,
draw_circles(xh, xk, xl, yh, yk, yl, zh, zk, zl,
list, sym, dctx, wght, boost, colscale, cell,
max_r, theta, as, bs, cx, cy, scale,
- max_val);
+ max_val, zone);
/* Centre marker */
cairo_arc(dctx, (double)cx,
@@ -610,6 +610,7 @@ int main(int argc, char *argv[])
char *outfile = NULL;
double scale_top = -1.0;
char *endptr;
+ long int zone = 0;
/* Long options */
const struct option longopts[] = {
@@ -626,6 +627,7 @@ int main(int argc, char *argv[])
{"counts", 0, &config_sqrt, 1},
{"colour-key", 0, &config_colkey, 1},
{"scale-top", 1, NULL, 2},
+ {"zone", 1, NULL, 3},
{0, 0, NULL, 0}
};
@@ -686,6 +688,17 @@ int main(int argc, char *argv[])
}
break;
+ case 3 :
+ errno = 0;
+ zone = strtol(optarg, &endptr, 10);
+ if ( !( (optarg[0] != '\0') && (endptr[0] == '\0') )
+ || (errno != 0) )
+ {
+ ERROR("Invalid zone number ('%s')\n", optarg);
+ return 1;
+ }
+ break;
+
case 0 :
break;
@@ -805,7 +818,7 @@ int main(int argc, char *argv[])
}
render_za(cell, list, boost, sym, wght, colscale,
- rh, rk, rl, dh, dk, dl, outfile, scale_top);
+ rh, rk, rl, dh, dk, dl, outfile, scale_top, zone);
free(pdb);
free_symoplist(sym);