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-rw-r--r--.gitignore1
-rw-r--r--src/Makefile.am5
-rw-r--r--src/Makefile.in17
-rw-r--r--src/render_hkl.c295
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;
+}