Introduce render_hkl for superfluous graphics

4 files changed, 314 insertions, 4 deletions

diff --git a/.gitignore b/.gitignore
index bc8a4fe4..72134e3e 100644
--- a/.gitignore
+++ b/.gitignore
@@ -13,4 +13,5 @@ src/hdfsee
 src/indexamajig
 src/compare_hkl
 src/powder_plot
+src/render_hkl
 *~
diff --git a/src/Makefile.am b/src/Makefile.am
index fcb1f2bd..d1d2c274 100644
--- a/src/Makefile.am
+++ b/src/Makefile.am
@@ -1,5 +1,5 @@
 bin_PROGRAMS = pattern_sim process_hkl get_hkl indexamajig compare_hkl \
-               powder_plot
+               powder_plot render_hkl
 
 if HAVE_GTK
 bin_PROGRAMS += hdfsee
@@ -46,4 +46,7 @@ powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
                       detector.c
 powder_plot_LDADD = @LIBS@
 
+render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c
+render_hkl_LDADD = @LIBS@
+
 INCLUDES = "-I$(top_srcdir)/data"
diff --git a/src/Makefile.in b/src/Makefile.in
index 0ccef8a1..008e248a 100644
--- a/src/Makefile.in
+++ b/src/Makefile.in
@@ -34,7 +34,7 @@ PRE_UNINSTALL = :
 POST_UNINSTALL = :
 bin_PROGRAMS = pattern_sim$(EXEEXT) process_hkl$(EXEEXT) \
 	get_hkl$(EXEEXT) indexamajig$(EXEEXT) compare_hkl$(EXEEXT) \
-	powder_plot$(EXEEXT) $(am__EXEEXT_1)
+	powder_plot$(EXEEXT) render_hkl$(EXEEXT) $(am__EXEEXT_1)
 @HAVE_GTK_TRUE@am__append_1 = hdfsee
 @HAVE_OPENCL_TRUE@am__append_2 = diffraction-gpu.c cl-utils.c
 @HAVE_OPENCL_TRUE@am__append_3 = diffraction-gpu.c cl-utils.c
@@ -100,6 +100,10 @@ am_process_hkl_OBJECTS = process_hkl.$(OBJEXT) sfac.$(OBJEXT) \
 	reflections.$(OBJEXT)
 process_hkl_OBJECTS = $(am_process_hkl_OBJECTS)
 process_hkl_DEPENDENCIES =
+am_render_hkl_OBJECTS = render_hkl.$(OBJEXT) cell.$(OBJEXT) \
+	reflections.$(OBJEXT) utils.$(OBJEXT)
+render_hkl_OBJECTS = $(am_render_hkl_OBJECTS)
+render_hkl_DEPENDENCIES =
 DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
 depcomp = $(SHELL) $(top_srcdir)/depcomp
 am__depfiles_maybe = depfiles
@@ -122,11 +126,12 @@ am__v_GEN_ = $(am__v_GEN_$(AM_DEFAULT_VERBOSITY))
 am__v_GEN_0 = @echo "  GEN   " $@;
 SOURCES = $(compare_hkl_SOURCES) $(get_hkl_SOURCES) $(hdfsee_SOURCES) \
 	$(indexamajig_SOURCES) $(pattern_sim_SOURCES) \
-	$(powder_plot_SOURCES) $(process_hkl_SOURCES)
+	$(powder_plot_SOURCES) $(process_hkl_SOURCES) \
+	$(render_hkl_SOURCES)
 DIST_SOURCES = $(compare_hkl_SOURCES) $(get_hkl_SOURCES) \
 	$(am__hdfsee_SOURCES_DIST) $(am__indexamajig_SOURCES_DIST) \
 	$(am__pattern_sim_SOURCES_DIST) $(powder_plot_SOURCES) \
-	$(process_hkl_SOURCES)
+	$(process_hkl_SOURCES) $(render_hkl_SOURCES)
 ETAGS = etags
 CTAGS = ctags
 DISTFILES = $(DIST_COMMON) $(DIST_SOURCES) $(TEXINFOS) $(EXTRA_DIST)
@@ -248,6 +253,8 @@ powder_plot_SOURCES = powder_plot.c cell.c utils.c image.c hdf5-file.c \
                       detector.c
 
 powder_plot_LDADD = @LIBS@
+render_hkl_SOURCES = render_hkl.c cell.c reflections.c utils.c
+render_hkl_LDADD = @LIBS@
 INCLUDES = "-I$(top_srcdir)/data"
 all: all-am
 
@@ -341,6 +348,9 @@ powder_plot$(EXEEXT): $(powder_plot_OBJECTS) $(powder_plot_DEPENDENCIES)
 process_hkl$(EXEEXT): $(process_hkl_OBJECTS) $(process_hkl_DEPENDENCIES) 
 	@rm -f process_hkl$(EXEEXT)
 	$(AM_V_CCLD)$(LINK) $(process_hkl_OBJECTS) $(process_hkl_LDADD) $(LIBS)
+render_hkl$(EXEEXT): $(render_hkl_OBJECTS) $(render_hkl_DEPENDENCIES) 
+	@rm -f render_hkl$(EXEEXT)
+	$(AM_V_CCLD)$(LINK) $(render_hkl_OBJECTS) $(render_hkl_LDADD) $(LIBS)
 
 mostlyclean-compile:
 	-rm -f *.$(OBJEXT)
@@ -369,6 +379,7 @@ distclean-compile:
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/process_hkl.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/reflections.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/render.Po@am__quote@
+@AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/render_hkl.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/sfac.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/statistics.Po@am__quote@
 @AMDEP_TRUE@@am__include@ @am__quote@./$(DEPDIR)/utils.Po@am__quote@
diff --git a/src/render_hkl.c b/src/render_hkl.c
new file mode 100644
index 00000000..78418cc0
--- /dev/null
+++ b/src/render_hkl.c
@@ -0,0 +1,295 @@
+/*
+ * render_hkl.c
+ *
+ * Draw pretty renderings of reflection lists
+ *
+ * (c) 2006-2010 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include <stdarg.h>
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
+#include <unistd.h>
+#include <getopt.h>
+#include <sys/types.h>
+#include <sys/wait.h>
+
+#include "utils.h"
+#include "reflections.h"
+
+
+static void show_help(const char *s)
+{
+	printf("Syntax: %s [options] <file.hkl>\n\n", s);
+	printf(
+"Render intensity lists using POVray.\n"
+"\n"
+"  -h, --help                 Display this help message.\n"
+"\n");
+}
+
+
+int main(int argc, char *argv[])
+{
+	int c;
+	UnitCell *cell;
+	char *infile;
+	double *ref1;
+	signed int h, k, l;
+	unsigned int *c1;
+	FILE *fh;
+	double asx, asy, asz;
+	double bsx, bsy, bsz;
+	double csx, csy, csz;
+	pid_t pid;
+	float max;
+
+	/* Long options */
+	const struct option longopts[] = {
+		{"help",               0, NULL,               'h'},
+		{0, 0, NULL, 0}
+	};
+
+	/* Short options */
+	while ((c = getopt_long(argc, argv, "h", longopts, NULL)) != -1) {
+
+		switch (c) {
+		case 'h' : {
+			show_help(argv[0]);
+			return 0;
+		}
+
+		case 0 : {
+			break;
+		}
+
+		default : {
+			return 1;
+		}
+		}
+
+	}
+
+	infile = argv[optind];
+
+	cell = load_cell_from_pdb("molecule.pdb");
+	c1 = new_list_count();
+	ref1 = read_reflections(infile, c1);
+	if ( ref1 == NULL ) {
+		ERROR("Couldn't open file '%s'\n", infile);
+		return 1;
+	}
+
+	fh = fopen("render.pov", "w");
+	fprintf(fh, "/* POV-Ray scene written by Synth3D */\n\n");
+	fprintf(fh, "#include \"colors.inc\"\n");
+	fprintf(fh, "#include \"textures.inc\"\n\n");
+	fprintf(fh, "global_settings {\n");
+	fprintf(fh, "	assumed_gamma 1.0\n");
+	fprintf(fh, "	ambient_light 5.0\n");
+	fprintf(fh, "}\n\n");
+
+	/* First quarter */
+	fprintf(fh, "#if ( (clock >= 0) & (clock <= 124) )\n");
+	fprintf(fh, "camera { location <0.0, -3.0, 0.0>"
+	            " sky z direction 1.1*y\n"
+	            " right -x*(image_width/image_height)\n"
+	            " look_at <0.0, 0.0, 0.0> }\n\n");
+	fprintf(fh, "#end\n");
+
+	/* Second quarter */
+	fprintf(fh, "#if ( (clock >= 125) & (clock <= 250) )\n");
+	fprintf(fh, "camera { location <0.0, -(2.0+cos((clock-125)*(180/125))), 0.0>"
+	            " sky z direction 1.1*y\n"
+	            " right -x*(image_width/image_height)\n"
+	            " look_at <0.0, 0.0, 0.0> }\n\n");
+	fprintf(fh, "#end\n");
+
+	/* Third quarter */
+	fprintf(fh, "#if ( (clock >= 250) & (clock <= 374) )\n");
+	fprintf(fh, "camera { location <0.0, -3.0, 0.0>"
+	            " sky z direction 1.1*y\n"
+	            " right -x*(image_width/image_height)\n"
+	            " look_at <0.0, 0.0, 0.0> }\n\n");
+	fprintf(fh, "#end\n");
+
+	/* Fourth quarter */
+	fprintf(fh, "#if ( (clock >= 375) & (clock <= 500) )\n");
+	fprintf(fh, "camera { location <0.0, -(2.0+cos((clock-375)*(180/125))+180), 0.0>"
+	            " sky z direction 1.1*y\n"
+	            " right -x*(image_width/image_height)\n"
+	            " look_at <0.0, 0.0, 0.0> }\n\n");
+	fprintf(fh, "#end\n");
+
+	fprintf(fh, "light_source { <-3.0 -3.0 3.0> White }\n");
+	fprintf(fh, "light_source { <+3.0 -3.0 3.0> White }\n");
+	fprintf(fh, "light_source { <0.0, -3.0, 0.0> 2*White }\n");
+	fprintf(fh, "plane {z,-2.0 pigment { rgb <0.0, 0.0, 0.1> } }\n");
+	fprintf(fh, "plane {-z,-2.0 pigment { rgb <0.0, 0.0, 0.05> } }\n\n");
+
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+
+	fprintf(fh, "#declare WC = (720/19);\n");
+
+
+	fprintf(fh, "#declare TRANS = \n");
+	fprintf(fh, "transform {\n");
+
+	/* First half */
+
+	/* Acceleration */
+	fprintf(fh, "#if ( clock <= 24 )\n"
+	"rotate <0, 0, 0.5*WC*(clock/25)*(clock/25)>\n"
+	"#end\n"
+
+	/* Cruise */
+	"#if ( (clock >= 25) & (clock <= 224) )\n"
+	"rotate <0, 0, (WC/2)+WC*((clock-25)/25)>\n"
+	"#end\n"
+
+	/* Overlap */
+
+	/* Deceleration */
+	"#if ( (clock >= 225) & (clock <= 274) )\n"
+	"rotate <0, 0, 360-WC + WC*((clock-225)/25) "
+	" - 0.5*(WC/2)*((clock-225)/25)*((clock-225)/25) >\n"
+	"#end\n"
+
+	/* Acceleration */
+	"#if ( (clock >= 225) & (clock <= 274) )\n"
+	"rotate <0.5*(WC/2)*((clock-225)/25)*((clock-225)/25), 0, 0>\n"
+	"#end\n"
+
+	/* Second half */
+
+	/* Cruise */
+	"#if ( (clock >= 275) & (clock <= 474) )\n"
+	"rotate <WC+WC*((clock-275)/25), 0, 0>\n"
+	"#end\n"
+
+	/* Deceleration */
+	"#if ( (clock >= 475) & (clock <= 499) )\n"
+	"rotate <360-(WC/2)+ WC*((clock-475)/25) "
+	" - 0.5*WC*((clock-475)/25)*((clock-475)/25), 0, 0 >\n"
+	"#end\n");
+
+	fprintf(fh, "}\n");
+
+	max = 0.5e6;
+	for ( h=-INDMAX; h<INDMAX; h++ ) {
+	for ( k=-INDMAX; k<INDMAX; k++ ) {
+	for ( l=-INDMAX; l<INDMAX; l++ ) {
+
+		float radius, x, y, z;
+		int s;
+		float val, p, r, g, b, trans;
+
+		if ( !lookup_count(c1, h, k, l) ) continue;
+
+		val = lookup_intensity(ref1, h, k, l);
+
+		val = max-val;
+
+		s = val / (max/6);
+		p = fmod(val, max/6);
+		p /= (max/6);
+
+		r = 0;	g = 0;	b = 0;
+
+		if ( (val < 0.0) ) {
+			s = 0;
+			p = 1.0;
+		}
+		if ( (val > max) ) {
+			s = 6;
+		}
+		switch ( s ) {
+			case 0 : {  /* Black to blue */
+				r = 0.0;  g = 0.0;  b = p;
+				break;
+			}
+			case 1 : {  /* Blue to green */
+				r = 0.0;  g = p;  b = 1.0-p;
+				break;
+			}
+			case 2 : {  /* Green to red */
+				r =p;  g = 1.0-p;  b = 0.0;
+				break;
+			}
+			case 3 : {  /* Red to Orange */
+				r = 1.0;  g = 0.5*p;  b = 0.0;
+				break;
+			}
+			case 4 : {  /* Orange to Yellow */
+				r = 1.0;  g = 0.5 + 0.5*p;  b = 0.0;
+				break;
+			}
+			case 5 : {  /* Yellow to White */
+				r = 1.0;  g = 1.0;  b = 1.0*p;
+				break;
+			}
+			case 6 : {  /* Pixel has hit the maximum value */
+				r = 1.0;  g = 1.0;  b = 1.0;
+				break;
+			}
+		}
+
+		val = max-val;
+
+		if ( val <= 0.0 ) continue;
+		radius = 0.1 * sqrt(sqrt(val))/1e2;
+		radius -= 0.005;
+		if ( radius > 0.03 ) radius = 0.03;
+		if ( radius <= 0.0 ) continue;
+		trans = (0.03-radius)/0.03;
+		radius += 0.002;
+
+		x = asx*h + bsx*k + csx*l;
+		y = asy*h + bsy*k + csy*l;
+		z = asz*h + bsz*k + csz*l;
+
+		fprintf(fh, "sphere { <%.5f, %.5f, %.5f>, %.5f "
+		            "texture{pigment{color rgb <%f, %f, %f>"
+		            " transmit %f} "
+		            "finish { reflection 0.1 } } \n"
+			    "transform { TRANS }\n"
+			    "}\n",
+			x/1e9, y/1e9, z/1e9, radius, r, g, b, trans);
+
+	}
+	}
+	}
+
+	fprintf(fh, "\n");
+	fclose(fh);
+
+	pid = fork();
+	if ( !( (pid != 0) && (pid != -1) ) ) {
+		if ( pid == -1 ) {
+			fprintf(stderr, "fork() failed.\n");
+		} else {
+			/* Forked successfully, child process */
+			execlp("povray", "", "+W320", "+H240",
+			       "+Irender.pov", "+Orender.png",
+			       "+KFI0", "+KFF499", "+KI0", "+KF499",
+			//       "+SF220", "+EF280",
+			       NULL);
+		}
+	} else {
+		int r;
+		waitpid(pid, &r, 0);
+	}
+
+	return 0;
+}