XtalOptimizer: add option to refine distance mm
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@@ -458,7 +458,8 @@ bool XtalOptimizerInternal(XtalOptimizerData &data,
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if (problem.NumResidualBlocks() < data.min_spots)
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return false;
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problem.SetParameterBlockConstant(&distance_mm);
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if (!data.refine_distance_mm)
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problem.SetParameterBlockConstant(&distance_mm);
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if (!data.refine_beam_center) {
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problem.SetParameterBlockConstant(&beam_x);
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@@ -503,6 +504,9 @@ bool XtalOptimizerInternal(XtalOptimizerData &data,
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data.geom.BeamX_pxl(beam_x).BeamY_pxl(beam_y);
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}
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if (data.refine_distance_mm)
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data.geom.DetectorDistance_mm(distance_mm);
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if (data.crystal_system == gemmi::CrystalSystem::Orthorhombic)
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data.latt = AngleAxisAndLengthsToLattice(latt_vec0, latt_vec1, false);
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else if (data.crystal_system == gemmi::CrystalSystem::Tetragonal) {
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