New parameter in beam description files: profile_radius

doc/man/crystfel_geometry.5

@@ -207,6 +207,13 @@ beam/bandwidth = 0.001
 .br
 beam/divergence = 0.001
 
+; Reciprocal space 3D profile radius in m^-1.  A sphere of this radius surrounds
+; each reciprocal space, and if any part of the sphere is inside the excited
+; volume of reciprocal space, the reflection will be predicted.  You can change
+; the prediction of spots by altering this value - larger numbers give more
+; spots;
+profile_radius = 0.001e9
+
 .SH AUTHOR
 This page was written by Thomas White.
 

libcrystfel/src/beam-parameters.c

@@ -55,6 +55,7 @@ struct beam_params *get_beam_parameters(const char *filename)
 	b->photon_energy = -1.0;
 	b->bandwidth = -1.0;
 	b->divergence = -1.0;
+	b->profile_radius = -1.0;
 
 	do {
 
@@ -90,6 +91,8 @@ struct beam_params *get_beam_parameters(const char *filename)
 			b->bandwidth = atof(bits[2]);
 		} else if ( strcmp(bits[0], "beam/divergence") == 0 ) {
 			b->divergence = atof(bits[2]);
+		} else if ( strcmp(bits[0], "profile_radius") == 0 ) {
+			b->profile_radius = atof(bits[2]);
 		} else {
 			ERROR("Unrecognised field '%s'\n", bits[0]);
 		}
@@ -123,6 +126,12 @@ struct beam_params *get_beam_parameters(const char *filename)
 		ERROR("Invalid or unspecified value for 'beam/divergence'.\n");
 		reject = 1;
 	}
+	if ( b->profile_radius < 0.0 ) {
+		ERROR("WARNING: Invalid or unspecified value for"
+		      "'profile_radius' in the beam parameters file.\n");
+		ERROR("Using the default value of 0.001 nm^-1.\n");
+		b->profile_radius = 0.001e9;
+	}
 
 	if ( reject ) {
 		ERROR("Please fix the above problems with the beam"

libcrystfel/src/beam-parameters.h

@@ -44,6 +44,8 @@ struct beam_params
 	                        *        a rectangular distribution with this as
 	                        *        its (full) width. */
 	double divergence;     /* divergence (radians) */
+
+	double profile_radius; /* Reciprocal space size of a reflection */
 };
 
 

src/im-sandbox.c

@@ -276,7 +276,7 @@ static void process_image(const struct index_args *iargs,
 	/* Calculate orientation matrix (by magic) */
 	image.div = beam->divergence;
 	image.bw = beam->bandwidth;
-	image.profile_radius = 0.0001e9;
+	image.profile_radius = beam->profile_radius;
 
 	index_pattern(&image, cell, indm, iargs->cellr,
 	              config_verbose, iargs->ipriv,

src/partial_sim.c

@@ -506,7 +506,7 @@ int main(int argc, char *argv[])
 	image.lambda = ph_en_to_lambda(eV_to_J(beam->photon_energy));
 	image.div = beam->divergence;
 	image.bw = beam->bandwidth;
-	image.profile_radius = 0.003e9;
+	image.profile_radius = beam->profile_radius;
 	image.filename = malloc(256);
 	image.copyme = NULL;
 

src/partialator.c

@@ -481,7 +481,7 @@ int main(int argc, char *argv[])
 		cur->width = det->max_fs;
 		cur->height = det->max_ss;
 		cur->osf = 1.0;
-		cur->profile_radius = 0.003e9;
+		cur->profile_radius = beam->profile_radius;
 		cur->pr_dud = 0;
 
 		/* Muppet proofing */