diff options
| -rw-r--r-- | doc/man/crystfel_geometry.5 | 7 | ||||
| -rw-r--r-- | libcrystfel/src/beam-parameters.c | 9 | ||||
| -rw-r--r-- | libcrystfel/src/beam-parameters.h | 2 | ||||
| -rw-r--r-- | src/im-sandbox.c | 2 | ||||
| -rw-r--r-- | src/partial_sim.c | 2 | ||||
| -rw-r--r-- | src/partialator.c | 2 |
6 files changed, 21 insertions, 3 deletions
diff --git a/doc/man/crystfel_geometry.5 b/doc/man/crystfel_geometry.5 index 68abb341..ccc6fad1 100644 --- a/doc/man/crystfel_geometry.5 +++ b/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. diff --git a/libcrystfel/src/beam-parameters.c b/libcrystfel/src/beam-parameters.c index bc5ee67c..3d6dc346 100644 --- a/libcrystfel/src/beam-parameters.c +++ b/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" diff --git a/libcrystfel/src/beam-parameters.h b/libcrystfel/src/beam-parameters.h index fe3d3c56..133e041b 100644 --- a/libcrystfel/src/beam-parameters.h +++ b/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 */ }; diff --git a/src/im-sandbox.c b/src/im-sandbox.c index d7cce8fa..97dd3dfe 100644 --- a/src/im-sandbox.c +++ b/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, diff --git a/src/partial_sim.c b/src/partial_sim.c index 3cfb94a2..cdddf6a3 100644 --- a/src/partial_sim.c +++ b/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; diff --git a/src/partialator.c b/src/partialator.c index 4fa8c2bd..ec8a7410 100644 --- a/src/partialator.c +++ b/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 */ |