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-rw-r--r--src/cubeit.c4
-rw-r--r--src/povray.c9
-rw-r--r--src/povray.h2
-rw-r--r--src/render.c52
-rw-r--r--src/render.h11
-rw-r--r--src/render_hkl.c125
6 files changed, 160 insertions, 43 deletions
diff --git a/src/cubeit.c b/src/cubeit.c
index 33442ac3..51f4a57c 100644
--- a/src/cubeit.c
+++ b/src/cubeit.c
@@ -361,8 +361,8 @@ static void write_slice(const char *filename, double *vals, int z,
for ( y=0; y<h; y++ ) {
for ( x=0; x<w; x++ ) {
- float r, g, b;
- float val;
+ double r, g, b;
+ double val;
val = vals[xs*ys*z + xs*y + x];
diff --git a/src/povray.c b/src/povray.c
index 8d0ec048..660f1c59 100644
--- a/src/povray.c
+++ b/src/povray.c
@@ -30,7 +30,8 @@
int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
- const char *sym, int wght, double boost)
+ const char *sym, int wght, double boost,
+ double scale_top)
{
FILE *fh;
double asx, asy, asz;
@@ -201,6 +202,12 @@ int povray_render_animation(UnitCell *cell, RefList *list, unsigned int nproc,
}
max /= boost;
+ /* Use manual scale top if specified */
+ if ( scale_top > 0.0 ) {
+ max = scale_top;
+ }
+
+
for ( refl = first_refl(list, &iter);
refl != NULL;
refl = next_refl(refl, iter) ) {
diff --git a/src/povray.h b/src/povray.h
index 0b0b3446..9dbf109d 100644
--- a/src/povray.h
+++ b/src/povray.h
@@ -21,6 +21,6 @@
extern int povray_render_animation(UnitCell *cell, RefList *list,
unsigned int nproc, const char *sym,
- int wght, double boost);
+ int wght, double boost, double scale_top);
#endif /* POVRAY_H */
diff --git a/src/render.c b/src/render.c
index 63357083..46f93566 100644
--- a/src/render.c
+++ b/src/render.c
@@ -38,11 +38,12 @@
#include "utils.h"
-static void render_rgb(float val, float max, float *rp, float *gp, float *bp)
+static void render_rgb(double val, double max,
+ double *rp, double *gp, double *bp)
{
int s;
- float p;
- float r, g, b;
+ double p;
+ double r, g, b;
s = val / (max/6);
p = fmod(val, max/6.0);
@@ -94,9 +95,23 @@ static void render_rgb(float val, float max, float *rp, float *gp, float *bp)
}
-static void render_mono(float val, float max, float *rp, float *gp, float *bp)
+static void render_ratio(double val, double max,
+ double *rp, double *gp, double *bp)
{
- float p;
+ if ( val <= 1.0 ) {
+ render_rgb(val, 2.0, rp, gp, bp);
+ } else {
+ /* Your homework is to simplify this expression */
+ val = ((val-1.0)/(max-1.0)) * (max/2.0) + max/2.0;
+ render_rgb(val, max, rp, gp, bp);
+ }
+}
+
+
+static void render_mono(double val, double max,
+ double *rp, double *gp, double *bp)
+{
+ double p;
p = val / max;
if ( val < 0.0 ) p = 0.0;
if ( val > max ) p = 1.0;
@@ -106,10 +121,10 @@ static void render_mono(float val, float max, float *rp, float *gp, float *bp)
}
-static void render_invmono(float val, float max,
- float *rp, float *gp, float *bp)
+static void render_invmono(double val, double max,
+ double *rp, double *gp, double *bp)
{
- float p;
+ double p;
p = val / max;
p = 1.0 - p;
if ( val < 0.0 ) p = 1.0;
@@ -120,8 +135,8 @@ static void render_invmono(float val, float max,
}
-void render_scale(float val, float max, int scale,
- float *rp, float *gp, float *bp)
+void render_scale(double val, double max, int scale,
+ double *rp, double *gp, double *bp)
{
switch ( scale ) {
case SCALE_COLOUR :
@@ -133,6 +148,9 @@ void render_scale(float val, float max, int scale,
case SCALE_INVMONO :
render_invmono(val, max, rp, gp, bp);
break;
+ case SCALE_RATIO :
+ render_ratio(val, max, rp, gp, bp);
+ break;
}
}
@@ -232,8 +250,8 @@ static GdkPixbuf *render_panel(struct image *image,
for ( y=0; y<h; y++ ) {
for ( x=0; x<w; x++ ) {
- float val;
- float r, g, b;
+ double val;
+ double r, g, b;
val = hdr[x+w*y];
render_scale(val, max, scale, &r, &g, &b);
@@ -302,7 +320,7 @@ GdkPixbuf *render_get_colour_scale(size_t w, size_t h, int scale)
for ( y=0; y<h; y++ ) {
- float r, g, b;
+ double r, g, b;
int val;
val = y;
@@ -369,7 +387,7 @@ int render_tiff_int16(struct image *image, const char *filename, double boost)
TIFF *th;
int16_t *line;
int x, y;
- float max;
+ double max;
th = TIFFOpen(filename, "w");
if ( th == NULL ) return 1;
@@ -389,7 +407,7 @@ int render_tiff_int16(struct image *image, const char *filename, double boost)
max = 0.0;
for ( y=0; y<image->height; y++ ) {
for ( x=0;x<image->width; x++ ) {
- float val;
+ double val;
val = image->data[x+image->height*y];
if ( val > max ) max = val;
}
@@ -399,10 +417,10 @@ int render_tiff_int16(struct image *image, const char *filename, double boost)
for ( y=0; y<image->height; y++ ) {
for ( x=0;x<image->width; x++ ) {
- float val;
+ double val;
val = image->data[x+(image->height-1-y)*image->width];
- val *= ((float)boost/max);
+ val *= ((double)boost/max);
/* Clamp to 16-bit range,
* and work round inability of most readers to deal
diff --git a/src/render.h b/src/render.h
index e8017de8..fbfbbdb2 100644
--- a/src/render.h
+++ b/src/render.h
@@ -25,12 +25,13 @@
enum {
SCALE_COLOUR,
SCALE_MONO,
- SCALE_INVMONO
+ SCALE_INVMONO,
+ SCALE_RATIO
};
/* Colour scale lookup */
-extern void render_scale(float val, float max, int scale,
- float *rp, float *gp, float *bp);
+extern void render_scale(double val, double max, int scale,
+ double *rp, double *gp, double *bp);
#ifdef HAVE_GTK
@@ -38,8 +39,8 @@ extern void render_scale(float val, float max, int scale,
#include <gdk-pixbuf/gdk-pixbuf.h>
extern GdkPixbuf **render_panels(struct image *image,
- int binning, int scale, double boost,
- int *n_pixbufs);
+ int binning, int scale, double boost,
+ int *n_pixbufs);
extern GdkPixbuf *render_get_colour_scale(size_t w, size_t h, int scale);
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");
}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-14 15:44:29 +0000