diff options
| -rw-r--r-- | doc/man/partialator.1 | 3 | ||||
| -rw-r--r-- | src/partialator.c | 19 |
2 files changed, 20 insertions, 2 deletions
diff --git a/doc/man/partialator.1 b/doc/man/partialator.1 index 1a6d30d3..f0491616 100644 --- a/doc/man/partialator.1 +++ b/doc/man/partialator.1 @@ -169,8 +169,9 @@ If you prefer, you can specify the ambiguity operator by specifying the apparent .PD 0 .IP \fB--force-bandwidth=\fIbw\fR .IP \fB--force-radius=\fIR\fR +.IP \fB--force-lambda=\fIR\fR .PD -Set the X-ray bandwidth or initial profile radius for all crystals before proceeding, overriding the values from the stream. Bandwidth is given as a fraction, i.e. \fB--force-bandwidth=0.0013\fR means 0.13 percent (approximate FWHM). Radius is given in nm^-1. +Set the X-ray bandwidth, initial profile radius or wavelength for all crystals before proceeding, overriding the values from the stream. Bandwidth is given as a fraction, i.e. \fB--force-bandwidth=0.0013\fR means 0.13 percent (approximate FWHM). Radius is given in nm^-1. Wavelength is given in Angstroms. .SH PARTIALITY MODELS diff --git a/src/partialator.c b/src/partialator.c index 4ea1e5e6..82580e4c 100644 --- a/src/partialator.c +++ b/src/partialator.c @@ -336,7 +336,8 @@ static void show_help(const char *s) " -w <pg> Apparent point group for resolving ambiguities.\n" " --operator=<op> Indexing ambiguity operator for resolving.\n" " --force-bandwidth=<n> Set all bandwidths to <n> (fraction).\n" -" --force-radius=<n> Set all profile radii to <n> nm^-1.\n"); +" --force-radius=<n> Set all profile radii to <n> nm^-1.\n" +" --force-lambda=<n> Set all wavelengths to <n> A.\n"); } @@ -953,6 +954,7 @@ int main(int argc, char *argv[]) char *operator = NULL; double force_bandwidth = -1.0; double force_radius = -1.0; + double force_lambda = -1.0; char *audit_info; int scaleflags = 0; double min_res = 0.0; @@ -985,6 +987,7 @@ int main(int argc, char *argv[]) {"force-bandwidth", 1, NULL, 10}, {"force-radius", 1, NULL, 11}, {"min-res", 1, NULL, 12}, + {"force-lambda", 1, NULL, 13}, {"no-scale", 0, &no_scale, 1}, {"no-Bscale", 0, &no_Bscale, 1}, @@ -1154,6 +1157,17 @@ int main(int argc, char *argv[]) min_res = 1e10/min_res; break; + case 13 : + errno = 0; + force_lambda = strtod(optarg, &rval); + if ( *rval != '\0' ) { + ERROR("Invalid value for --force-lambda.\n"); + return 1; + } + force_lambda *= 1e-10; + break; + + case 0 : break; @@ -1444,6 +1458,9 @@ int main(int argc, char *argv[]) if ( force_radius > 0.0 ) { crystal_set_profile_radius(cr, force_radius); } + if ( force_lambda > 0.0 ) { + crystal_get_image(cr)->lambda = force_lambda; + } update_predictions(cr); calculate_partialities(cr, pmodel); } |