pattern_sim, partial_sim: List all simulation parameters at start

2 files changed, 58 insertions, 2 deletions

diff --git a/src/partial_sim.c b/src/partial_sim.c
index d2229f39..1252cd86 100644
--- a/src/partial_sim.c
+++ b/src/partial_sim.c
@@ -721,7 +721,6 @@ int main(int argc, char *argv[])
 			      input_file);
 			return 1;
 		}
-		free(input_file);
 		if ( check_list_symmetry(full, sym) ) {
 			ERROR("The input reflection list does not appear to"
 			      " have symmetry %s\n", symmetry_name(sym));
@@ -769,6 +768,31 @@ int main(int argc, char *argv[])
 	image.spectrum_size = 0;
 	image.event = NULL;
 
+	STATUS("Simulation parameters:\n");
+	STATUS("                  Photon energy: %.2f eV (wavelength %.5f A)\n",
+	       photon_energy, image.lambda*1e10);
+	STATUS("                Beam divergence: %.5f mrad\n", image.div*1e3);
+	STATUS("                 Beam bandwidth: %.5f %%\n", image.bw*100.0);
+	STATUS("Reciprocal space profile radius: %e m^-1\n", profile_radius);
+	if ( image_prefix != NULL ) {
+		STATUS("                     Background: %.2f detector units\n",
+		       background);
+	} else {
+		STATUS("                     Background: none (no image "
+		       "output\n");
+	}
+	STATUS("               Partiality model: scsphere (hardcoded)\n");
+	STATUS("       Noise standard deviation: %.2f detector units\n",
+	       noise_stddev);
+	if ( random_intensities ) {
+		STATUS("               Full intensities: randomly generated: "
+		       "abs(Gaussian(sigma=%.2f))\n", full_stddev);
+	} else {
+		STATUS("               Full intensities: from %s\n",
+		       input_file);
+	}
+	STATUS("   Max error in cell components: %.2f %%\n", cnoise);
+
 	if ( random_intensities ) {
 		full = reflist_new();
 	}
@@ -902,6 +926,7 @@ int main(int argc, char *argv[])
 	reflist_free(full);
 	free(save_file);
 	free(geomfile);
+	free(input_file);
 
 	return 0;
 }
diff --git a/src/pattern_sim.c b/src/pattern_sim.c
index bd0e6615..5a0a6797 100644
--- a/src/pattern_sim.c
+++ b/src/pattern_sim.c
@@ -651,7 +651,38 @@ int main(int argc, char *argv[])
 	powder->data = powder_data;
 
 	/* Splurge a few useful numbers */
-	STATUS("Wavelength is %f nm\n", image.lambda/1.0e-9);
+	STATUS("Simulation parameters:\n");
+	STATUS("                  Photon energy: %.2f eV (wavelength %.5f A)\n",
+	       photon_energy, image.lambda*1e10);
+	STATUS("                Beam divergence: not simulated\n");
+	STATUS("                     Background: %.2f detector units\n",
+	       background);
+
+	switch ( spectrum_type ) {
+
+		case SPECTRUM_TOPHAT:
+		STATUS("                 X-ray spectrum: top hat, "
+		       "width %.5f %%\n", image.bw*100.0);
+		break;
+
+		case SPECTRUM_SASE:
+		STATUS("                 X-ray spectrum: SASE, "
+		       "bandwidth %.5f %%\n", image.bw*100.0);
+		break;
+
+		case SPECTRUM_TWOCOLOUR:
+		STATUS("                 X-ray spectrum: two colour, "
+		       "separation %.5f %%\n", image.bw*100.0);
+		break;
+	}
+	if ( random_size ) {
+		STATUS("                   Crystal size: random, between "
+		       "%.2f and %.2f nm along each of a, b and c\n",
+		       min_size*1e9, max_size*1e9);
+	} else {
+		STATUS("                   Crystal size: 8 unit cells along "
+		       "each of a, b and c\n");
+	}
 
 	do {