diff options
Diffstat (limited to 'src/diffraction.c')
| -rw-r--r-- | src/diffraction.c | 29 |
1 files changed, 15 insertions, 14 deletions
diff --git a/src/diffraction.c b/src/diffraction.c index 0c90f556..aa04fd52 100644 --- a/src/diffraction.c +++ b/src/diffraction.c @@ -93,20 +93,21 @@ static double lattice_factor(struct rvec q, double ax, double ay, double az, static double sym_lookup_intensity(const double *intensities, - const unsigned char *flags, const char *sym, + const unsigned char *flags, + const SymOpList *sym, signed int h, signed int k, signed int l) { int i; double ret = 0.0; - for ( i=0; i<num_general_equivs(sym); i++ ) { + for ( i=0; i<num_equivs(sym); i++ ) { signed int he; signed int ke; signed int le; double f, val; - get_general_equiv(h, k, l, &he, &ke, &le, sym, i); + get_equiv(sym, i, h, k, l, &he, &ke, &le); f = (double)lookup_flag(flags, he, ke, le); val = lookup_intensity(intensities, he, ke, le); @@ -120,20 +121,20 @@ static double sym_lookup_intensity(const double *intensities, static double sym_lookup_phase(const double *phases, - const unsigned char *flags, const char *sym, + const unsigned char *flags, const SymOpList *sym, signed int h, signed int k, signed int l) { int i; double ret = 0.0; - for ( i=0; i<num_general_equivs(sym); i++ ) { + for ( i=0; i<num_equivs(sym); i++ ) { signed int he; signed int ke; signed int le; double f, val; - get_general_equiv(h, k, l, &he, &ke, &le, sym, i); + get_equiv(sym, i, h, k, l, &he, &ke, &le); f = (double)lookup_flag(flags, he, ke, le); val = lookup_phase(phases, he, ke, le); @@ -147,7 +148,7 @@ static double sym_lookup_phase(const double *phases, static double interpolate_linear(const double *ref, const unsigned char *flags, - const char *sym, float hd, + const SymOpList *sym, float hd, signed int k, signed int l) { signed int h; @@ -170,7 +171,7 @@ static double interpolate_linear(const double *ref, const unsigned char *flags, static double interpolate_bilinear(const double *ref, - const unsigned char *flags, const char *sym, + const unsigned char *flags, const SymOpList *sym, float hd, float kd, signed int l) { signed int k; @@ -190,7 +191,7 @@ static double interpolate_bilinear(const double *ref, static double interpolate_intensity(const double *ref, - const unsigned char *flags, const char *sym, + const unsigned char *flags, const SymOpList *sym, float hd, float kd, float ld) { signed int l; @@ -212,7 +213,7 @@ static double interpolate_intensity(const double *ref, static double complex interpolate_phased_linear(const double *ref, const double *phases, const unsigned char *flags, - const char *sym, + const SymOpList *sym, float hd, signed int k, signed int l) { @@ -252,7 +253,7 @@ static double complex interpolate_phased_linear(const double *ref, static double complex interpolate_phased_bilinear(const double *ref, const double *phases, const unsigned char *flags, - const char *sym, + const SymOpList *sym, float hd, float kd, signed int l) { @@ -275,7 +276,7 @@ static double complex interpolate_phased_bilinear(const double *ref, static double interpolate_phased_intensity(const double *ref, const double *phases, const unsigned char *flags, - const char *sym, + const SymOpList *sym, float hd, float kd, float ld) { signed int l; @@ -302,7 +303,7 @@ static double molecule_factor(const double *intensities, const double *phases, double ax, double ay, double az, double bx, double by, double bz, double cx, double cy, double cz, - GradientMethod m, const char *sym) + GradientMethod m, const SymOpList *sym) { float hd, kd, ld; signed int h, k, l; @@ -345,7 +346,7 @@ static double molecule_factor(const double *intensities, const double *phases, void get_diffraction(struct image *image, int na, int nb, int nc, const double *intensities, const double *phases, const unsigned char *flags, UnitCell *cell, - GradientMethod m, const char *sym) + GradientMethod m, const SymOpList *sym) { unsigned int fs, ss; double ax, ay, az; |