diff options
Diffstat (limited to 'src/render_hkl.c')
| -rw-r--r-- | src/render_hkl.c | 55 |
1 files changed, 47 insertions, 8 deletions
diff --git a/src/render_hkl.c b/src/render_hkl.c index a522887a..403a9fa7 100644 --- a/src/render_hkl.c +++ b/src/render_hkl.c @@ -53,6 +53,9 @@ static void show_help(const char *s) " --zone-axis Render a 2D zone axis pattern.\n" #endif "\n" +" -d, --down=<h>,<k>,<l> Indices for the axis in the downward direction.\n" +" -r, --right=<h>,<k>,<l> Indices for the axis in the 'right' (roughly)\n" +" direction.\n" " --boost=<val> Squash colour scale by <val>.\n" " -p, --pdb=<file> PDB file from which to get the unit cell.\n" " -y, --symmetry=<sym> Expand reflections according to point group <sym>.\n" @@ -333,7 +336,9 @@ static void render_overlined_indices(cairo_t *dctx, static void render_za(UnitCell *cell, ReflItemList *items, double *ref, unsigned int *counts, - double boost, const char *sym, int wght, int colscale) + double boost, const char *sym, int wght, int colscale, + signed int xh, signed int xk, signed int xl, + signed int yh, signed int yk, signed int yl) { cairo_surface_t *surface; cairo_t *dctx; @@ -347,8 +352,6 @@ static void render_za(UnitCell *cell, ReflItemList *items, double bsx, bsy, bsz; double csx, csy, csz; float wh, ht; - signed int xh, xk, xl; - signed int yh, yk, yl; signed int zh, zk, zl; double xx, xy, xz; double yx, yy, yz; @@ -357,9 +360,6 @@ static void render_za(UnitCell *cell, ReflItemList *items, double cx, cy; const double border = 200.0; - xh = 0; xk = 1; xl = 0; - yh = 0; yk = 0; yl = 1; - /* Vector product to determine the zone axis. */ zh = xk*yl - xl*yk; zk = - xh*yl + xl*yh; @@ -552,6 +552,10 @@ int main(int argc, char *argv[]) int colscale; char *cscale = NULL; unsigned int *cts; + signed int dh=1, dk=0, dl=0; + signed int rh=0, rk=1, rl=0; + char *down = NULL; + char *right = NULL; /* Long options */ const struct option longopts[] = { @@ -563,13 +567,15 @@ int main(int argc, char *argv[]) {"symmetry", 1, NULL, 'y'}, {"weighting", 1, NULL, 'w'}, {"colscale", 1, NULL, 'c'}, + {"down", 1, NULL, 'd'}, + {"right", 1, NULL, 'r'}, {"counts", 0, &config_sqrt, 1}, {"colour-key", 0, &config_colkey, 1}, {0, 0, NULL, 0} }; /* Short options */ - while ((c = getopt_long(argc, argv, "hj:p:w:c:y:", + while ((c = getopt_long(argc, argv, "hj:p:w:c:y:d:r:", longopts, NULL)) != -1) { switch (c) { @@ -601,6 +607,14 @@ int main(int argc, char *argv[]) cscale = strdup(optarg); break; + case 'd' : + down = strdup(optarg); + break; + + case 'r' : + right = strdup(optarg); + break; + case 0 : break; @@ -664,6 +678,30 @@ int main(int argc, char *argv[]) return render_key(colscale); } + if ( config_zoneaxis ) { + if ( (( down == NULL ) && ( right != NULL )) + || (( down != NULL ) && ( right == NULL )) ) { + ERROR("Either specify both 'down' and 'right', or neither.\n"); + return 1; + } + if ( down != NULL ) { + int r; + r = sscanf(down, "%i,%i,%i", &dh, &dk, &dl); + if ( r != 3 ) { + ERROR("Invalid format for 'down'\n"); + return 1; + } + } + if ( right != NULL ) { + int r; + r = sscanf(right, "%i,%i,%i", &rh, &rk, &rl); + if ( r != 3 ) { + ERROR("Invalid format for 'right'\n"); + return 1; + } + } + } + infile = argv[optind]; cell = load_cell_from_pdb(pdb); @@ -683,7 +721,8 @@ int main(int argc, char *argv[]) r = povray_render_animation(cell, ref, cts, nproc); } else if ( config_zoneaxis ) { #ifdef HAVE_CAIRO - render_za(cell, items, ref, cts, boost, sym, wght, colscale); + render_za(cell, items, ref, cts, boost, sym, wght, colscale, + rh, rk, rl, dh, dk, dl); #else ERROR("This version of CrystFEL was compiled without Cairo"); ERROR(" support, which is required to plot a zone axis"); |