diff options
author | Thomas White <taw@physics.org> | 2014-11-14 15:51:09 +0100 |
---|---|---|
committer | Thomas White <taw@physics.org> | 2014-11-14 15:51:09 +0100 |
commit | 35702bb6c290c271bf097130cdd698b99731186c (patch) | |
tree | 9e9dc6f4823fb58d83fb9c7d273369a72390c890 | |
parent | 292a614efb15d3608bee9a7199bd867c9f91c808 (diff) |
pattern_sim, partial_sim: List all simulation parameters at start
-rw-r--r-- | src/partial_sim.c | 27 | ||||
-rw-r--r-- | src/pattern_sim.c | 33 |
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 { |