diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 18 |
1 files changed, 12 insertions, 6 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; |