Add missing geometry.{c,h}

2 files changed, 182 insertions, 0 deletions

diff --git a/src/geometry.c b/src/geometry.c
new file mode 100644
index 00000000..16914994
--- /dev/null
+++ b/src/geometry.c
@@ -0,0 +1,155 @@
+/*
+ * geometry.h
+ *
+ * Geometry of diffraction
+ *
+ * (c) 2006-2010 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+
+#include <stdlib.h>
+
+#include "utils.h"
+#include "cell.h"
+#include "image.h"
+#include "peaks.h"
+
+
+#define MAX_HITS (1024)
+
+
+struct reflhit *find_intersections(struct image *image, UnitCell *cell,
+                                   double divergence, double bandwidth,
+                                   int *n, int output)
+{
+	double asx, asy, asz;
+	double bsx, bsy, bsz;
+	double csx, csy, csz;
+	struct reflhit *hits;
+	int np = 0;
+	int hmax, kmax, lmax;
+	double mres;
+	signed int h, k, l;
+
+	hits = malloc(sizeof(struct reflhit)*MAX_HITS);
+	if ( hits == NULL ) {
+		*n = 0;
+		return NULL;
+	}
+
+	cell_get_reciprocal(cell, &asx, &asy, &asz,
+	                          &bsx, &bsy, &bsz,
+	                          &csx, &csy, &csz);
+
+	mres = 1.0 / 8.0e-10;  /* 8 Angstroms */
+	hmax = mres / modulus(asx, asy, asz);
+	kmax = mres / modulus(bsx, bsy, bsz);
+	lmax = mres / modulus(csx, csy, csz);
+
+	for ( h=-hmax; h<hmax; h++ ) {
+	for ( k=-kmax; k<kmax; k++ ) {
+	for ( l=-lmax; l<lmax; l++ ) {
+
+		double xl, yl, zl;
+		double ds_sq, dps_sq;
+		double delta, divfact;
+		double llow, lhigh;
+		double xd, yd, cl;
+		double xda, yda;
+		int p;
+		int found = 0;
+
+		if ( (h==0) && (k==0) && (l==0) ) continue;
+
+		llow = image->lambda - image->lambda*bandwidth/2.0;
+		lhigh = image->lambda + image->lambda*bandwidth/2.0;
+
+		/* Get the coordinates of the reciprocal lattice point */
+		zl = h*asz + k*bsz + l*csz;
+		if ( zl < 0.0 ) continue;  /* Do this check very early */
+		xl = h*asx + k*bsx + l*csx;
+		yl = h*asy + k*bsy + l*csy;
+
+		ds_sq = modulus_squared(xl, yl, zl);  /* d*^2 */
+		delta = divergence/image->lambda;
+		dps_sq = ds_sq + pow(delta, 2.0);  /* d'*^2 */
+
+		/* In range? */
+		divfact = 2.0 * delta * sqrt(xl*xl + yl*yl);
+		if ( ds_sq - 2.0*zl/llow > 0.0 ) continue;
+		if ( ds_sq - 2.0*zl/lhigh < 0.0 ) continue;
+
+		/* Work out which panel this peak would fall on */
+		for ( p=0; p<image->det->n_panels; p++ ) {
+
+			/* Camera length for this panel */
+			cl = image->det->panels[p].clen;
+
+			/* Coordinates of peak relative to central beam, in m */
+			xd = cl*xl / (ds_sq/(2.0*zl) - zl);
+			yd = cl*yl / (ds_sq/(2.0*zl) - zl);
+
+			/* Convert to pixels */
+			xd *= image->det->panels[p].res;
+			yd *= image->det->panels[p].res;
+
+			/* Add the coordinates of the central beam */
+			xda = xd + image->det->panels[p].cx;
+			yda = yd + image->det->panels[p].cy;
+
+			/* Now, is this on this panel? */
+			if ( xda < image->det->panels[p].min_x ) continue;
+			if ( xda > image->det->panels[p].max_x ) continue;
+			if ( yda < image->det->panels[p].min_y ) continue;
+			if ( yda > image->det->panels[p].max_y ) continue;
+
+			/* Woohoo! */
+			found = 1;
+			break;
+
+		}
+
+		if ( !found ) continue;
+
+		hits[np].h = h;
+		hits[np].k = k;
+		hits[np].l = l;
+		np++;
+
+		if ( output ) {
+			printf("%i %i %i 0.0 (at %f,%f)\n", h, k, l, xda, yda);
+		}
+
+	}
+	}
+	}
+
+	*n = np;
+	return hits;
+}
+
+
+double integrate_all(struct image *image, struct reflhit *hits, int n)
+{
+	double itot = 0.0;
+	int i;
+
+	for ( i=0; i<n; i++ ) {
+
+		float x, y, intensity;
+
+		if ( integrate_peak(image, hits[i].x, hits[i].y, &x, &y,
+                                    &intensity, 0, 0) ) continue;
+
+		itot += intensity;
+	}
+
+	return itot;
+}
diff --git a/src/geometry.h b/src/geometry.h
new file mode 100644
index 00000000..a1e73127
--- /dev/null
+++ b/src/geometry.h
@@ -0,0 +1,27 @@
+/*
+ * geometry.h
+ *
+ * Geometry of diffraction
+ *
+ * (c) 2006-2010 Thomas White <taw@physics.org>
+ *
+ * Part of CrystFEL - crystallography with a FEL
+ *
+ */
+
+#ifndef GEOMETRY_H
+#define GEOMETRY_H
+
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+extern struct reflhit *find_intersections(struct image *image, UnitCell *cell,
+                                          double divergence, double bandwidth,
+                                          int *n, int output);
+
+extern double integrate_all(struct image *image, struct reflhit *hits, int n);
+
+
+#endif	/* GEOMETRY_H */