diff --git a/image_analysis/geom_refinement/CellEsd.cpp b/image_analysis/geom_refinement/CellEsd.cpp index 23340f18b..1c7924d9b 100644 --- a/image_analysis/geom_refinement/CellEsd.cpp +++ b/image_analysis/geom_refinement/CellEsd.cpp @@ -6,6 +6,7 @@ #include #include +#include "../../common/JFJochMath.h" #include "../../common/ParallelFor.h" namespace { @@ -37,7 +38,7 @@ namespace { return v; } - double ToDeg(double rad) { return rad * 180.0 / M_PI; } + double ToDeg(double rad) { return rad * 180.0 / PI; } } std::vector MetricBasis(const gemmi::SpaceGroup &sg) { @@ -206,6 +207,7 @@ std::optional EstimateCellEsd(std::span obs, con out.theta_max_deg = ToDeg(std::asin(std::min(1.0, wavelength_A * q_max / 2.0))); // The same fit on blocks of consecutive frames: the scatter of their cells, over sqrt(blocks). + // Least-squares cell e.s.d.s alone are too small: following Herbstein (2000) Acta Cryst. B56, 547-557 std::vector> block_cells; const int64_t span = static_cast(frame_max) - frame_min + 1; std::vector> block_obs(nblocks);