diff options
Diffstat (limited to 'src/render_hkl.c')
| -rw-r--r-- | src/render_hkl.c | 125 |
1 files changed, 108 insertions, 17 deletions
diff --git a/src/render_hkl.c b/src/render_hkl.c index 44ec23fe..8ac73a72 100644 --- a/src/render_hkl.c +++ b/src/render_hkl.c @@ -143,7 +143,7 @@ static void draw_circles(signed int xh, signed int xk, signed int xl, if ( dctx != NULL ) { - float r, g, b; + double r, g, b; cairo_arc(dctx, ((double)cx)+u*scale, ((double)cy)+v*scale, @@ -238,7 +238,7 @@ static void render_za(UnitCell *cell, RefList *list, 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, - const char *outfile) + const char *outfile, double scale_top) { cairo_surface_t *surface; cairo_t *dctx; @@ -259,6 +259,7 @@ static void render_za(UnitCell *cell, RefList *list, cairo_text_extents_t size; double cx, cy; const double border = 200.0; + int png; /* Vector product to determine the zone axis. */ zh = xk*yl - xl*yk; @@ -302,6 +303,11 @@ static void render_za(UnitCell *cell, RefList *list, return; } + /* Use manual scale top if specified */ + if ( scale_top > 0.0 ) { + max_val = scale_top; + } + /* Choose whichever scaling factor gives the smallest value */ scale_u = ((double)wh-border) / (2.0*max_u); scale_v = ((double)ht-border) / (2.0*max_v); @@ -318,7 +324,15 @@ static void render_za(UnitCell *cell, RefList *list, } if ( outfile == NULL ) outfile = "za.pdf"; - surface = cairo_pdf_surface_create(outfile, wh, ht); + + if ( strcmp(outfile+strlen(outfile)-4, ".png") == 0 ) { + png = 1; + surface = cairo_image_surface_create(CAIRO_FORMAT_ARGB32, + wh, ht); + } else { + png = 0; + surface = cairo_pdf_surface_create(outfile, wh, ht); + } if ( cairo_surface_status(surface) != CAIRO_STATUS_SUCCESS ) { ERROR("Couldn't create Cairo surface\n"); @@ -390,20 +404,34 @@ static void render_za(UnitCell *cell, RefList *list, render_overlined_indices(dctx, yh, yk, yl); cairo_fill(dctx); + if ( png ) { + int r = cairo_surface_write_to_png(surface, outfile); + if ( r != CAIRO_STATUS_SUCCESS ) { + ERROR("Failed to write PNG to '%s'\n", outfile); + } + } + cairo_surface_finish(surface); cairo_destroy(dctx); } -static int render_key(int colscale) +static int render_key(int colscale, double scale_top) { cairo_surface_t *surface; cairo_t *dctx; - float wh, ht; - float y; + double top, wh, ht, y; + double slice; - wh = 128; - ht = 1024; + wh = 128.0; + ht = 1024.0; + slice = 1.0; + + if ( scale_top > 0.0 ) { + top = scale_top; + } else { + top = 1.0; + } surface = cairo_pdf_surface_create("key.pdf", wh, ht); @@ -415,19 +443,61 @@ static int render_key(int colscale) dctx = cairo_create(surface); - for ( y=0; y<ht; y++ ) { + for ( y=0.0; y<ht; y+=slice ) { - float r, g, b; + double r, g, b; + double val; + double v = y; - cairo_rectangle(dctx, 0.0, y, wh, y+1.0); + cairo_rectangle(dctx, 0.0, ht-y, wh/2.0, slice); + + if ( colscale == SCALE_RATIO ) { + if ( v < ht/2.0 ) { + val = v/(ht/2.0); + } else { + val = (((v-ht/2.0)/(ht/2.0))*(top-1.0))+1.0; + } + } else { + val = v/ht; + } - render_scale(ht-y, ht, colscale, &r, &g, &b); + render_scale(val, top, colscale, &r, &g, &b); cairo_set_source_rgb(dctx, r, g, b); + cairo_stroke_preserve(dctx); cairo_fill(dctx); } + if ( colscale == SCALE_RATIO ) { + + cairo_text_extents_t size; + char tmp[32]; + + cairo_rectangle(dctx, 0.0, ht/2.0-2.0, wh/2.0, 4.0); + cairo_set_source_rgb(dctx, 0.0, 0.0, 0.0); + cairo_stroke_preserve(dctx); + cairo_fill(dctx); + + cairo_set_font_size(dctx, 20.0); + cairo_text_extents(dctx, "1.0", &size); + cairo_move_to(dctx, wh/2.0+5.0, ht/2.0+size.height/2.0); + cairo_show_text(dctx, "1.0"); + + cairo_set_font_size(dctx, 20.0); + cairo_text_extents(dctx, "0.0", &size); + cairo_move_to(dctx, wh/2.0+5.0, ht-5.0); + cairo_show_text(dctx, "0.0"); + + cairo_set_font_size(dctx, 20.0); + snprintf(tmp, 31, "%.1f", top); + cairo_text_extents(dctx, tmp, &size); + cairo_move_to(dctx, wh/2.0+5.0, size.height+5.0); + cairo_show_text(dctx, tmp); + + } + + cairo_surface_finish(surface); cairo_destroy(dctx); @@ -487,6 +557,8 @@ int main(int argc, char *argv[]) char *down = NULL; char *right = NULL; char *outfile = NULL; + double scale_top = -1.0; + char *endptr; /* Long options */ const struct option longopts[] = { @@ -503,6 +575,7 @@ int main(int argc, char *argv[]) {"right", 1, NULL, 'r'}, {"counts", 0, &config_sqrt, 1}, {"colour-key", 0, &config_colkey, 1}, + {"scale-top", 1, NULL, 2}, {0, 0, NULL, 0} }; @@ -551,6 +624,21 @@ int main(int argc, char *argv[]) outfile = strdup(optarg); break; + case 2 : + errno = 0; + scale_top = strtod(optarg, &endptr); + if ( !( (optarg[0] != '\0') && (endptr[0] == '\0') ) + || (errno != 0) ) + { + ERROR("Invalid scale top('%s')\n", optarg); + return 1; + } + if ( scale_top < 0.0 ) { + ERROR("Scale top must be positive.\n"); + return 1; + } + break; + case 0 : break; @@ -560,8 +648,9 @@ int main(int argc, char *argv[]) } - if ( pdb == NULL ) { - pdb = strdup("molecule.pdb"); + if ( (pdb == NULL) && !config_colkey ) { + ERROR("You must specify the PDB containing the unit cell.\n"); + return 1; } if ( sym == NULL ) { @@ -604,6 +693,8 @@ int main(int argc, char *argv[]) colscale = SCALE_COLOUR; } else if ( strcmp(cscale, "color") == 0 ) { colscale = SCALE_COLOUR; + } else if ( strcmp(cscale, "ratio") == 0 ) { + colscale = SCALE_RATIO; } else { ERROR("Unrecognised colour scale '%s'\n", cscale); return 1; @@ -611,7 +702,7 @@ int main(int argc, char *argv[]) free(cscale); if ( config_colkey ) { - return render_key(colscale); + return render_key(colscale, scale_top); } if ( config_zoneaxis ) { @@ -659,10 +750,10 @@ int main(int argc, char *argv[]) if ( config_povray ) { r = povray_render_animation(cell, list, - nproc, sym, wght, boost); + nproc, sym, wght, boost, scale_top); } else if ( config_zoneaxis ) { render_za(cell, list, boost, sym, wght, colscale, - rh, rk, rl, dh, dk, dl, outfile); + rh, rk, rl, dh, dk, dl, outfile, scale_top); } else { ERROR("Try again with either --povray or --zone-axis.\n"); } |