Restructuring ready for new simulation method

1 files changed, 59 insertions, 0 deletions

diff --git a/src/diffraction.c b/src/diffraction.c
new file mode 100644
index 00000000..93c6a22c
--- /dev/null
+++ b/src/diffraction.c
@@ -0,0 +1,59 @@
+/*
+ * diffraction.c
+ *
+ * Calculate diffraction patterns by Fourier methods
+ *
+ * (c) 2007-2009 Thomas White <thomas.white@desy.de>
+ *
+ * pattern_sim - Simulate diffraction patterns from small crystals
+ *
+ */
+
+
+#include <stdlib.h>
+#include <math.h>
+#include <stdio.h>
+
+#include "image.h"
+#include "utils.h"
+#include "cell.h"
+
+
+static void mapping_rotate(double x, double y, double z,
+                           double *ddx, double *ddy, double *ddz,
+                           double omega, double tilt)
+{
+	double nx, ny, nz;
+	double x_temp, y_temp, z_temp;
+
+	/* First: rotate image clockwise until tilt axis is aligned
+	 * horizontally. */
+	nx = x*cos(omega) + y*sin(omega);
+	ny = -x*sin(omega) + y*cos(omega);
+	nz = z;
+
+	/* Now, tilt about the x-axis ANTICLOCKWISE around +x, i.e. the
+	 * "wrong" way. This is because the crystal is rotated in the
+	 * experiment, not the Ewald sphere. */
+	x_temp = nx; y_temp = ny; z_temp = nz;
+	nx = x_temp;
+	ny = cos(tilt)*y_temp + sin(tilt)*z_temp;
+	nz = -sin(tilt)*y_temp + cos(tilt)*z_temp;
+
+	/* Finally, reverse the omega rotation to restore the location of the
+	 * image in 3D space */
+	x_temp = nx; y_temp = ny; z_temp = nz;
+	nx = x_temp*cos(-omega) + y_temp*sin(-omega);
+	ny = -x_temp*sin(-omega) + y_temp*cos(-omega);
+	nz = z_temp;
+
+	*ddx = nx;
+	*ddy = ny;
+	*ddz = nz;
+}
+
+
+void get_diffraction(struct image *image, UnitCell *cell)
+{
+
+}