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Fixed bounds of calculcated bounding boxes and allowed size of boundi… #36

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Dec 13, 2023
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Fixed bounds of calculcated bounding boxes and allowed size of boundi… #36

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13 changes: 12 additions & 1 deletion src/dials/algorithms/profile_model/gaussian_rs/bbox_calculator.h
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Original file line number Diff line number Diff line change
Expand Up @@ -442,6 +442,7 @@ namespace dials {

/// Calculate the rotation angles at the following XDS
// e3 coordinates: -delta_m, +delta_m
/*
double wavelength1 = xcs.to_wavelength(-delta_m, s1);
double wavelength2 = xcs.to_wavelength(+delta_m, s1);
double tof1 = beam_.get_tof_from_wavelength(wavelength1, L1);
Expand All @@ -451,8 +452,18 @@ namespace dials {
double z1 = sequence_.get_frame_from_tof(tof1);
double z2 = sequence_.get_frame_from_tof(tof2);
double2 z(z1, z2);
*/
double z0 = frame - delta_m;
if (z0 < 0) {
z0 = 0;
}
double max_z = sequence_.get_array_range()[1];
double z1 = frame + delta_m;
if (z1 > max_z) {
z1 = max_z;
}

int6 bbox(x0, x1, y0, y1, frame - 30, frame + 30);
int6 bbox(x0, x1, y0, y1, z0, z1);
DIALS_ASSERT(bbox[1] > bbox[0]);
DIALS_ASSERT(bbox[3] > bbox[2]);
DIALS_ASSERT(bbox[5] > bbox[4]);
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2 changes: 1 addition & 1 deletion src/dials/command_line/simple_tof_integrate.py
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Expand Up @@ -581,7 +581,7 @@ def run_simple_integrate(params, experiments, reflections):
model_reflections = reflections.select(used_in_ref)

# sigma_m in 3.1 of Kabsch 2010
sigma_m = 0.01
sigma_m = 3
sigma_b = 0.01
# The Gaussian model given in 2.3 of Kabsch 2010
experiment.profile = GaussianRSProfileModel(
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