Add --powder option for generating powder patterns directly

4 files changed, 36 insertions, 9 deletions

diff --git a/src/hdf5-file.c b/src/hdf5-file.c
index d8aee21d..130be3a0 100644
--- a/src/hdf5-file.c
+++ b/src/hdf5-file.c
@@ -100,8 +100,8 @@ void hdfile_close(struct hdfile *f)
 }
 
 
-int hdf5_write(const char *filename, const int16_t *data,
-               int width, int height)
+int hdf5_write(const char *filename, const void *data,
+               int width, int height, int type)
 {
 	hid_t fh, gh, sh, dh;	/* File, group, dataspace and data handles */
 	herr_t r;
@@ -127,7 +127,7 @@ int hdf5_write(const char *filename, const int16_t *data,
 	max_size[1] = height;
 	sh = H5Screate_simple(2, size, max_size);
 
-	dh = H5Dcreate(gh, "data", H5T_NATIVE_INT16, sh,
+	dh = H5Dcreate(gh, "data", type, sh,
 	               H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
 	if ( dh < 0 ) {
 		ERROR("Couldn't create dataset\n");
@@ -138,7 +138,7 @@ int hdf5_write(const char *filename, const int16_t *data,
 	/* Muppet check */
 	H5Sget_simple_extent_dims(sh, size, max_size);
 
-	r = H5Dwrite(dh, H5T_NATIVE_UINT16, H5S_ALL,
+	r = H5Dwrite(dh, type, H5S_ALL,
 	             H5S_ALL, H5P_DEFAULT, data);
 	if ( r < 0 ) {
 		ERROR("Couldn't write data\n");
diff --git a/src/hdf5-file.h b/src/hdf5-file.h
index e1e9d2a1..455628bd 100644
--- a/src/hdf5-file.h
+++ b/src/hdf5-file.h
@@ -17,14 +17,15 @@
 #define HDF5_H
 
 #include <stdint.h>
+#include <hdf5.h>
 
 #include "image.h"
 
 struct hdfile;
 
 
-extern int hdf5_write(const char *filename, const int16_t *data,
-                      int width, int height);
+extern int hdf5_write(const char *filename, const void *data,
+                      int width, int height, int type);
 
 extern int hdf5_read(struct hdfile *f, struct image *image);
 
diff --git a/src/indexamajig.c b/src/indexamajig.c
index 43127e66..daf37fc9 100644
--- a/src/indexamajig.c
+++ b/src/indexamajig.c
@@ -264,7 +264,8 @@ int main(int argc, char *argv[])
 				record_image(&image, 0, 0, 0);
 
 				hdf5_write("simulated.h5", image.data,
-				           image.width, image.height);
+				           image.width, image.height,
+				           H5T_NATIVE_INT16);
 
 			}
 
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index e3d675d2..eb626f32 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -42,6 +42,7 @@ static void show_help(const char *s)
 "     --gpu                 Use the GPU to speed up the calculation.\n"
 "\n"
 "     --near-bragg          Output h,k,l,I near Bragg conditions.\n"
+"     --powder              Output a powder pattern as results/powder.h5.\n"
 " -n, --number=<N>          Generate N images.  Default 1.\n"
 "     --no-images           Do not output any HDF5 files.\n"
 " -r, --random-orientation  Use a randomly generated orientation\n"
@@ -151,6 +152,7 @@ int main(int argc, char *argv[])
 {
 	int c;
 	struct image image;
+	long long int *powder;
 	int config_simdetails = 0;
 	int config_nearbragg = 0;
 	int config_randomquat = 0;
@@ -160,6 +162,7 @@ int main(int argc, char *argv[])
 	int config_nobloom = 0;
 	int config_nosfac = 0;
 	int config_gpu = 0;
+	int config_powder = 0;
 	int ndone = 0;    /* Number of simulations done (images or not) */
 	int number = 1;   /* Number used for filename of image */
 	int n_images = 1; /* Generate one image by default */
@@ -177,7 +180,8 @@ int main(int argc, char *argv[])
 		{"no-water",           0, &config_nowater,     1},
 		{"no-noise",           0, &config_nonoise,     1},
 		{"no-bloom",           0, &config_nobloom,     1},
-		{"no-sfac",            0, &config_nosfac,     1},
+		{"no-sfac",            0, &config_nosfac,      1},
+		{"powder",             0, &config_powder,      1},
 		{0, 0, NULL, 0}
 	};
 
@@ -245,6 +249,8 @@ int main(int argc, char *argv[])
 	image.det.panels[1].cx = 492.0;
 	image.det.panels[1].cy = 779.7;
 
+	powder = calloc(image.width*image.height, sizeof(*powder));
+
 	/* Splurge a few useful numbers */
 	STATUS("Wavelength is %f nm\n", image.lambda/1.0e-9);
 
@@ -299,6 +305,25 @@ int main(int argc, char *argv[])
 			output_intensities(&image, image.molecule->cell);
 		}
 
+		if ( config_powder ) {
+
+			int x, y, w;
+
+			w = image.width;
+
+			for ( x=0; x<image.width; x++ ) {
+			for ( y=0; y<image.height; y++ ) {
+				powder[x+w*y] += image.data[x+w*y];
+			}
+			}
+
+			if ( !(ndone % 10) ) {
+				hdf5_write("results/integr-bw.h5", powder,
+				           image.width, image.height,
+				           H5T_NATIVE_LLONG);
+			}
+		}
+
 		if ( !config_noimages ) {
 
 			char filename[1024];
@@ -308,7 +333,7 @@ int main(int argc, char *argv[])
 
 			/* Write the output file */
 			hdf5_write(filename, image.data,
-			           image.width, image.height);
+			           image.width, image.height, H5T_NATIVE_INT16);
 
 		}