diff options
Diffstat (limited to 'src/get_hkl.c')
| -rw-r--r-- | src/get_hkl.c | 30 |
1 files changed, 21 insertions, 9 deletions
diff --git a/src/get_hkl.c b/src/get_hkl.c index 057a5ce7..906d1931 100644 --- a/src/get_hkl.c +++ b/src/get_hkl.c @@ -406,6 +406,7 @@ static RefList *trim_centrics(RefList *in, const SymOpList *sym) } +/* lowres and highres are 1/d values in m^-1 */ static RefList *apply_resolution_cutoff(RefList *input, double lowres, double highres, UnitCell *cell) { @@ -424,14 +425,13 @@ static RefList *apply_resolution_cutoff(RefList *input, double lowres, double res; get_indices(refl, &h, &k, &l); res = 2.0 * resolution(cell, h, k, l); - if ( (res < 1e10/highres) && (res > 1e10/lowres) ) { + if ( (res < highres) && (res > lowres) ) { Reflection *a; a = add_refl(n, h, k, l); copy_data(a, refl); } } - cell_free(cell); reflist_free(input); return n; } @@ -464,8 +464,8 @@ int main(int argc, char *argv[]) char *cellfile = NULL; char *reindex_str = NULL; SymOpList *reindex = NULL; - float lowres = 0.0; - double highres = INFINITY; + float lowres = 0.0; /* 1/d value */ + double highres = INFINITY; /* 1/d value */ UnitCell *cell = NULL; /* Long options */ @@ -553,6 +553,8 @@ int main(int argc, char *argv[]) ERROR("Invalid value for --lowres\n"); return 1; } + lowres /= 1e10; /* Angstroms -> m */ + lowres = 1.0/lowres; /* m -> m^-1 */ break; case 0 : @@ -581,6 +583,11 @@ int main(int argc, char *argv[]) /* Convert Angstroms -> m */ cutn1 /= 1e10; cutn2 /= 1e10; cutn3 /= 1e10; + /* Convert m -> m^-1 */ + cutn1 = 1.0/cutn1; + cutn2 = 1.0/cutn2; + cutn3 = 1.0/cutn3; + /* Set isotropic cutoff to the largest */ highres = biggest(cutn1, biggest(cutn2, cutn3)); @@ -589,7 +596,13 @@ int main(int argc, char *argv[]) char *rval; errno = 0; + /* highres is in m */ highres = strtod(cutoff_str, &rval); + + /* Convert Angstroms -> m -> m^-1 */ + highres /= 1e10; + highres = 1.0/highres; + if ( *rval != '\0' ) { ERROR("Invalid value for --cutoff-angstroms.\n"); return 1; @@ -655,8 +668,7 @@ int main(int argc, char *argv[]) mero = NULL; } - if ( (expand != NULL) || (holo != NULL) || config_trimc - || config_multi ) { + if ( (expand != NULL) || (holo != NULL) || config_trimc || config_multi ) { if ( mero == NULL ) { ERROR("You must specify the point group with -y.\n"); } @@ -821,9 +833,9 @@ int main(int argc, char *argv[]) get_indices(refl, &h, &k, &l); - sum = pow(h*as*cutn1, 2.0); - sum += pow(k*bs*cutn2, 2.0); - sum += pow(l*cs*cutn3, 2.0); + sum = pow(h*as/cutn1, 2.0); + sum += pow(k*bs/cutn2, 2.0); + sum += pow(l*cs/cutn3, 2.0); if ( sum < 1.0 ) { Reflection *a; |