diff options
| -rw-r--r-- | src/diffraction.c | 18 | ||||
| -rw-r--r-- | src/diffraction.h | 3 | ||||
| -rw-r--r-- | src/indexamajig.c | 2 | ||||
| -rw-r--r-- | src/pattern_sim.c | 4 |
4 files changed, 18 insertions, 9 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 84206908..27037839 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -133,7 +133,7 @@ double water_intensity(struct rvec q, double en, } -void get_diffraction(struct image *image, int na, int nb, int nc) +void get_diffraction(struct image *image, int na, int nb, int nc, int no_sfac) { int x, y; double ax, ay, az; @@ -158,11 +158,13 @@ void get_diffraction(struct image *image, int na, int nb, int nc) na, nb, nc, na*a/1.0e-9, nb*b/1.0e-9, nc*c/1.0e-9); image->sfacs = malloc(image->width * image->height - * sizeof(double complex)); + * sizeof(double complex)); - if ( image->molecule->reflections == NULL ) { - get_reflections_cached(image->molecule, - ph_lambda_to_en(image->lambda)); + if ( !no_sfac ) { + if ( image->molecule->reflections == NULL ) { + get_reflections_cached(image->molecule, + ph_lambda_to_en(image->lambda)); + } } for ( x=0; x<image->width; x++ ) { @@ -177,8 +179,12 @@ void get_diffraction(struct image *image, int na, int nb, int nc) f_lattice = lattice_factor(q, ax,ay,az,bx,by,bz,cx,cy,cz, na, nb, nc); - f_molecule = molecule_factor(image->molecule, q, + if ( no_sfac ) { + f_molecule = 1.0; + } else { + f_molecule = molecule_factor(image->molecule, q, ax,ay,az,bx,by,bz,cx,cy,cz); + } val = f_molecule * f_lattice; image->sfacs[x + image->width*y] = val; diff --git a/src/diffraction.h b/src/diffraction.h index cc5f89b1..efc59d36 100644 --- a/src/diffraction.h +++ b/src/diffraction.h @@ -19,7 +19,8 @@ #include "image.h" #include "cell.h" -extern void get_diffraction(struct image *image, int na, int nb, int nc); +extern void get_diffraction(struct image *image, int na, int nb, int nc, + int nosfac); extern double water_intensity(struct rvec q, double en, double beam_r, double water_r); diff --git a/src/indexamajig.c b/src/indexamajig.c index 3f75f8b0..d05db543 100644 --- a/src/indexamajig.c +++ b/src/indexamajig.c @@ -259,7 +259,7 @@ int main(int argc, char *argv[]) image.data = NULL; - get_diffraction(&image, 8, 8, 8); + get_diffraction(&image, 8, 8, 8, 0); if ( image.molecule == NULL ) { ERROR("Couldn't open molecule.pdb\n"); return 1; diff --git a/src/pattern_sim.c b/src/pattern_sim.c index d3056643..433a7589 100644 --- a/src/pattern_sim.c +++ b/src/pattern_sim.c @@ -156,6 +156,7 @@ int main(int argc, char *argv[]) int config_nowater = 0; int config_nonoise = 0; int config_nobloom = 0; + int config_nosfac = 0; int number = 1; /* Index for the current image */ int n_images = 1; /* Generate one image by default */ int done = 0; @@ -171,6 +172,7 @@ int main(int argc, char *argv[]) {"no-water", 0, &config_nowater, 1}, {"no-noise", 0, &config_nonoise, 1}, {"no-bloom", 0, &config_nobloom, 1}, + {"no-sfac", 0, &config_nosfac, 1}, {0, 0, NULL, 0} }; @@ -272,7 +274,7 @@ int main(int argc, char *argv[]) image.twotheta = NULL; image.hdr = NULL; - get_diffraction(&image, na, nb, nc); + get_diffraction(&image, na, nb, nc, config_nosfac); if ( image.molecule == NULL ) { ERROR("Couldn't open molecule.pdb\n"); return 1; |