Initial import from archive

1 files changed, 411 insertions, 0 deletions

diff --git a/src/model-display.c b/src/model-display.c
new file mode 100644
index 0000000..4eeb83a
--- /dev/null
+++ b/src/model-display.c
@@ -0,0 +1,411 @@
+/*
+ * model-display.c
+ *
+ * Display atomic models
+ *
+ * (c) 2006-2007 Thomas White <taw27@cam.ac.uk>
+ *
+ *  synth2d - Two-Dimensional Crystallographic Fourier Synthesis
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <gtk/gtk.h>
+#include <math.h>
+#include <inttypes.h>
+
+#if HAVE_CAIRO
+#include <cairo.h>
+#include <cairo-pdf.h>
+#endif
+
+#include "model.h"
+#include "elements.h"
+#include "symmetry.h"
+
+#if HAVE_CAIRO
+static double model_oblique_x(double x, double y, int height, double gamma, int ny) {
+
+	double offs;
+
+	if ( gamma <= M_PI_2 ) {
+		offs = 0;
+	} else {
+		offs = (height*ny)*(-cos(gamma));
+	}
+	
+	return 20.0 + offs + x + (y*cos(gamma));
+
+}
+
+static double model_oblique_y(double x, double y, double gamma) {
+
+	return 20.0 + y * sin(gamma);
+
+}
+
+static void model_display_draw_atoms(cairo_t *dctx, AtomicModel *model, int width, int height, double gamma, int nx, int ny, double h, int names, int heights) {
+
+	cairo_surface_t		*surface;
+	size_t			i;
+	cairo_font_extents_t	ext;
+	
+	surface = cairo_get_target(dctx);
+	
+	for ( i=0; i<model->n_atoms; i++ ) {
+	
+		AtomicModel	*equivalents;
+		size_t		j;
+		double		x, y;
+		
+		if ( !model->atoms[i].active ) continue;
+		
+		equivalents = symmetry_generate_equivalent_atoms(model, i, MODEL_TARGET_DISPLAY);
+		
+		for ( j=0; j<equivalents->n_atoms; j++ ) {
+		
+			double R;
+			int xp, yp;
+			
+			x = width*(double)equivalents->atoms[j].x;
+			y = height*(double)equivalents->atoms[j].y;
+			R = sqrt(elements[equivalents->atoms[j].ref].z);
+			
+			for ( xp=0; xp<nx; xp++ ) {
+				for ( yp=0; yp<ny; yp++ ) {
+					cairo_new_path(dctx);
+					
+					if ( model->atoms[i].occ < 1.0 ) {
+						cairo_set_source_rgb(dctx, 0.4, 0.4, 0.4);
+					} else if ( model->atoms[i].occ > 1.0 ) {
+						cairo_set_source_rgb(dctx, 0.4, 0, 0);
+					} else {
+						cairo_set_source_rgb(dctx, 0, 0, 0);
+					}					
+					
+					cairo_arc(dctx, model_oblique_x(x+(width*xp), y+(height*yp), height, gamma, ny),
+							h-model_oblique_y(x+(width*xp), y+(height*yp), gamma),
+							R, 0, 2*M_PI);
+					cairo_fill(dctx);
+				}
+			}
+			
+		}
+		
+		model_free(equivalents);
+		
+		cairo_set_source_rgb(dctx, 0, 0, 1);
+		cairo_select_font_face(dctx, "Sans", CAIRO_FONT_SLANT_ITALIC, CAIRO_FONT_WEIGHT_NORMAL);
+		cairo_font_extents(dctx, &ext);
+		
+		/* Only the unique atoms are labelled */
+		x = 5 + width*(double)model->atoms[i].x + sqrt(elements[model->atoms[i].ref].z);
+		y = height*(double)model->atoms[i].y;
+		cairo_move_to(dctx, model_oblique_x(x,y,height,gamma, ny), h-model_oblique_y(x,y,gamma));
+		if ( names ) {
+			cairo_show_text(dctx, elements[model->atoms[i].ref].element_name);
+			y -= ext.height;
+		}
+		x = 5 + width*(double)model->atoms[i].x + sqrt(elements[model->atoms[i].ref].z);
+		if ( heights ) {
+			
+			char tmp[32];
+			
+			cairo_move_to(dctx, model_oblique_x(x,y,height,gamma, ny), h-model_oblique_y(x,y,gamma));
+			cairo_show_text(dctx, "z=");
+			snprintf(tmp, 31, "%.3f", model->atoms[i].z);
+			cairo_show_text(dctx, tmp);
+			y -= ext.height;
+			
+		}
+		if ( model->atoms[i].occ != 1.0 ) {
+		
+			char tmp[32];
+			
+			cairo_move_to(dctx, model_oblique_x(x,y,height,gamma, ny), h-model_oblique_y(x,y,gamma));
+			cairo_show_text(dctx, "occ: ");
+			snprintf(tmp, 31, "%.2f", model->atoms[i].occ);
+			cairo_show_text(dctx, tmp);
+			y -= ext.height;
+			
+		}
+		
+	}
+
+}
+
+static void model_display_draw_diad(cairo_t *dctx, double x, double y) {
+
+	cairo_matrix_t matrix;
+	
+	cairo_get_matrix(dctx, &matrix);
+	cairo_new_path(dctx);
+	cairo_set_source_rgb(dctx, 1, 0, 0);
+	cairo_translate(dctx, x, y);
+	cairo_scale(dctx, 1.0, 2.0);
+	cairo_arc(dctx, 0.0, 0.0, 3, 0, 2*M_PI);
+	cairo_fill(dctx);
+	cairo_set_matrix(dctx, &matrix);
+
+}
+
+static void model_display_draw_glide(cairo_t *dctx, double x1, double y1, double x2, double y2, int height, double gamma, int ny, double h) {
+
+	double dash;
+
+	cairo_new_path(dctx);
+	cairo_set_source_rgb(dctx, 1, 0, 0);
+	cairo_set_line_width(dctx, 1.0);
+	dash = 3.0;  cairo_set_dash(dctx, &dash, 1, 0);
+	cairo_move_to(dctx, model_oblique_x(x1, y1, height, gamma, ny), h-model_oblique_y(x1, y1, gamma));
+	cairo_line_to(dctx, model_oblique_x(x2, y2, height, gamma, ny), h-model_oblique_y(x2, y2, gamma));
+	cairo_stroke(dctx);
+	dash = 0.0;  cairo_set_dash(dctx, &dash, 0, 0);
+
+}
+
+static void model_display_draw_mirror(cairo_t *dctx, double x1, double y1, double x2, double y2, int height, double gamma, int ny, double h) {
+
+	cairo_new_path(dctx);
+	cairo_set_source_rgb(dctx, 1, 0, 0);
+	cairo_set_line_width(dctx, 1.0);
+	cairo_move_to(dctx, model_oblique_x(x1, y1, height, gamma, ny), h-model_oblique_y(x1, y1, gamma));
+	cairo_line_to(dctx, model_oblique_x(x2, y2, height, gamma, ny), h-model_oblique_y(x2, y2, gamma));
+	cairo_stroke(dctx);
+
+}
+
+static void model_display_draw_symmetry(cairo_t *dctx, Symmetry sym, int width, int height, double gamma, int nx, int ny, double h) {
+
+	cairo_surface_t	*surface;
+	
+	surface = cairo_get_target(dctx);
+	
+	if ( sym & SYMMETRY_CENTRE ) {
+		int x, y;
+		for ( x=0; x<nx; x++ ) {
+			for ( y=0; y<ny; y++ ) {
+				model_display_draw_diad(dctx, model_oblique_x(0.0, 0.0, height, gamma, ny),
+							      h-model_oblique_y(0.0, 0.0, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width/2, 0.0, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width/2, 0.0, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width, 0.0, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width, 0.0, gamma));
+				model_display_draw_diad(dctx, model_oblique_x(0.0, (y*height)+height/2, height, gamma, ny),
+							      h-model_oblique_y(0.0, (y*height)+height/2, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width/2, (y*height)+height/2, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width/2, (y*height)+height/2, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width, (y*height)+height/2, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width, (y*height)+height/2, gamma));
+				model_display_draw_diad(dctx, model_oblique_x(0.0, (y+1)*height, height, gamma, ny),
+							      h-model_oblique_y(0.0, (y+1)*height, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width/2, (y*height)+height, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width/2, (y*height)+height, gamma));
+				model_display_draw_diad(dctx, model_oblique_x((x*width)+width, (y*height)+height, height, gamma, ny),
+							      h-model_oblique_y((x*width)+width, (y*height)+height, gamma));
+			}
+		}
+	}
+	
+	if ( sym & SYMMETRY_GLIDE_VERTICAL_QUARTER ) {
+		int x;
+		for ( x=0; x<nx; x++ ) {
+			model_display_draw_glide(dctx, (x*width)+width/4, 0.0, (x*width)+width/4, height*ny, height, gamma, ny, h);
+			model_display_draw_glide(dctx, (x*width)+3*width/4, 0.0, (x*width)+3*width/4, height*ny, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_GLIDE_HORIZONTAL_QUARTER ) {
+		int y;
+		for ( y=0; y<ny; y++ ) {
+			model_display_draw_glide(dctx, 0.0, (height*y)+height/4, nx*width, (height*y)+height/4, height, gamma, ny, h);
+			model_display_draw_glide(dctx, 0.0, (height*y)+3*height/4, nx*width, (height*y)+3*height/4, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_GLIDE_HORIZONTAL ) {
+		int y;
+		model_display_draw_glide(dctx, 0.0, 0.0, nx*width, 0.0, height, gamma, ny, h);
+		for ( y=0; y<ny; y++ ) {
+			model_display_draw_glide(dctx, 0.0, (height*y)+height/2, nx*width, (height*y)+height/2, height, gamma, ny, h);
+			model_display_draw_glide(dctx, 0.0, (height*y)+height, nx*width, (height*y)+height, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_GLIDE_VERTICAL ) {
+		int x;
+		model_display_draw_glide(dctx, 0.0, 0.0, 0.0, height*ny, height, gamma, ny, h);
+		for ( x=0; x<nx; x++ ) {
+			model_display_draw_glide(dctx, (x*width)+width/2, 0.0, (x*width)+width/2, ny*height, height, gamma, ny, h);
+			model_display_draw_glide(dctx, (x*width)+width, 0.0, (x*width)+width, ny*height, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_MIRROR_HORIZONTAL ) {
+		int y;
+		model_display_draw_mirror(dctx, 0.0, 0.0, nx*width, 0.0, height, gamma, ny, h);
+		for ( y=0; y<ny; y++ ) {
+			model_display_draw_mirror(dctx, 0.0, (height*y)+height/2, nx*width, (height*y)+height/2, height, gamma, ny, h);
+			model_display_draw_mirror(dctx, 0.0, (height*y)+height, nx*width, (height*y)+height, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_MIRROR_VERTICAL ) {
+		int x;
+		model_display_draw_mirror(dctx, 0.0, 0.0, 0.0, height*ny, height, gamma, ny, h);
+		for ( x=0; x<nx; x++ ) {
+			model_display_draw_mirror(dctx, (x*width)+width/2, 0.0, (x*width)+width/2, ny*height, height, gamma, ny, h);
+			model_display_draw_mirror(dctx, (x*width)+width, 0.0, (x*width)+width, ny*height, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_MIRROR_VERTICAL_QUARTER ) {
+		int x;
+		for ( x=0; x<nx; x++ ) {
+			model_display_draw_mirror(dctx, (width*x)+width/4, 0.0, (width*x)+width/4, ny*height, height, gamma, ny, h);
+			model_display_draw_mirror(dctx, (width*x)+3*width/4, 0.0, (width*x)+3*width/4, ny*height, height, gamma, ny, h);
+		}
+	}
+
+	if ( sym & SYMMETRY_MIRROR_HORIZONTAL_QUARTER ) {
+		int y;
+		for ( y=0; y<ny; y++ ) {
+			model_display_draw_mirror(dctx, 0.0, (height*y)+height/4, nx*width, (height*y)+height/4, height, gamma, ny, h);
+			model_display_draw_mirror(dctx, 0, (height*y)+3*height/4, nx*width, (height*y)+3*height/4, height, gamma, ny, h);
+		}
+	}
+
+}
+
+static void model_display_swizzle_data(unsigned char *data, size_t n) {
+	
+	size_t i;
+	
+	for ( i=0; i<4*n; i+=4 ) {
+		unsigned char a, r, g, b;
+		r = data[i];  g = data[i+1];  b = data[i+2];  a = data[i+3];
+		data[i] = b;  data[i+1] = g;  data[i+2] = r;  data[i+3] = a;
+	}
+	
+}
+
+static double model_display_surface_width(int width_o, int height_o, double gamma) {
+	if ( gamma <= M_PI_2 ) {
+		return 40+width_o+height_o*cos(gamma);
+	} else {
+		return 40+width_o-height_o*cos(gamma);
+	}	
+}
+
+static double model_display_surface_height(int width_o, int height_o, double gamma) {
+	return 40+height_o*sin(gamma);
+}
+
+static cairo_t *model_display_do_cairo(cairo_t *dctx, AtomicModel *model, int width, int height, double gamma, int nx, int ny, double h, int names, int heights) {
+	
+	int x, y;
+	
+	cairo_rectangle(dctx, 0.0, 0.0, model_display_surface_width(nx*width, ny*height, gamma),
+					model_display_surface_height(nx*width, ny*height, gamma));
+	cairo_set_source_rgb(dctx, 1.0, 1.0, 1.0);
+	cairo_fill(dctx);
+
+	cairo_set_line_width(dctx, 0.5);
+	
+	for ( x=0; x<nx; x++ ) {
+		for ( y=0; y<ny; y++ ) {
+			cairo_move_to(dctx, model_oblique_x(width*x, height*y, height, gamma, ny),
+						h-model_oblique_y(width*x, height*y, gamma));
+			cairo_line_to(dctx, model_oblique_x(width*(x+1), height*y, height, gamma, ny),
+						h-model_oblique_y(width*(x+1), height*y, gamma));
+			cairo_line_to(dctx, model_oblique_x(width*(x+1), height*(y+1), height, gamma, ny),
+						h-model_oblique_y(width*(x+1), height*(y+1), gamma));
+			cairo_line_to(dctx, model_oblique_x(width*x, height*(y+1), height, gamma, ny),
+						h-model_oblique_y(width*x, height*(y+1), gamma));
+			cairo_line_to(dctx, model_oblique_x(width*x, height*y, height, gamma, ny),
+						h-model_oblique_y(width*x, height*y,  gamma));
+		}
+	}
+	cairo_set_source_rgb(dctx, 0.8, 0.8, 0.8);
+	cairo_stroke(dctx);
+	
+	model_display_draw_atoms(dctx, model, width, height, gamma, nx, ny, h, names, heights);
+	model_display_draw_symmetry(dctx, model->sym, width, height, gamma, nx, ny, h);
+
+	return dctx;
+
+}
+
+static void model_display_free_data(guchar *image_data, cairo_t *dctx) {
+	cairo_surface_finish(cairo_get_target(dctx));
+	cairo_destroy(dctx);
+}
+#endif
+
+GdkPixbuf *model_display_render_pixbuf(AtomicModel *model, int width, int height, double gamma, int names, int heights, int nx, int ny) {
+
+#if HAVE_CAIRO
+	cairo_surface_t *surface;
+	cairo_t 	*dctx;
+	GdkPixbuf 	*pixbuf;
+	unsigned char	*data;
+	
+	surface = cairo_image_surface_create(CAIRO_FORMAT_ARGB32, model_display_surface_width(nx*width, ny*height, gamma),
+								  model_display_surface_height(nx*width, ny*height, gamma));
+
+	if ( cairo_surface_status(surface) != CAIRO_STATUS_SUCCESS ) {
+		fprintf(stderr, "Couldn't create Cairo surface\n");
+		cairo_surface_destroy(surface);
+		return NULL;
+	}
+	
+	dctx = cairo_create(surface);
+	model_display_do_cairo(dctx, model, width, height, gamma, nx, ny, cairo_image_surface_get_height(surface), names, heights);
+	
+	cairo_surface_flush(surface);
+	
+	data = cairo_image_surface_get_data(surface);
+	model_display_swizzle_data(data, cairo_image_surface_get_width(surface) * cairo_image_surface_get_height(surface));
+	pixbuf = gdk_pixbuf_new_from_data(data, GDK_COLORSPACE_RGB, TRUE, 8,
+					  cairo_image_surface_get_width(surface),
+					  cairo_image_surface_get_height(surface),
+					  cairo_image_surface_get_stride(surface),
+					  (GdkPixbufDestroyNotify)model_display_free_data, dctx);
+	
+	return pixbuf;
+#else
+	return NULL;
+#endif
+	
+}
+
+int model_display_render_pdf(AtomicModel *model, int width, int height, double gamma, const char *filename, int names, int heights, int nx, int ny) {
+
+#if HAVE_CAIRO
+	cairo_surface_t *surface;
+	cairo_t 	*dctx;
+	
+	surface = cairo_pdf_surface_create(filename, model_display_surface_width(nx*width, ny*height, gamma),
+								  model_display_surface_height(nx*width, ny*height, gamma));
+	
+	if ( cairo_surface_status(surface) != CAIRO_STATUS_SUCCESS ) {
+		fprintf(stderr, "Couldn't create Cairo surface\n");
+		cairo_surface_destroy(surface);
+		return -1;
+	}
+
+	dctx = cairo_create(surface);
+	
+	model_display_do_cairo(dctx, model, width, height, gamma, nx, ny, model_display_surface_height(nx*width, ny*height, gamma), names, heights);
+
+	cairo_surface_finish(surface);
+	cairo_destroy(dctx);
+#endif
+
+	return 0;
+
+}
+