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--- out_powdercifdatablock [2012/11/23 18:08] – created pamwhitfield
+++ out_powdercifdatablock [2025/09/19 15:18] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+Output refinement fit in IUCr-friendly CIF format
+Using Get(weighting) should work with fixed and variable step/counts.
+pdCIFplot seems happy with everything thrown at it so far
+<code topas>macro Out_PowderCIFDataBlock(file)
+{
+   out file
+   Out_String("loop_")
+   Out_String("\n_pd_proc_point_id")
+   Out_String("\n_pd_meas_2theta_scan")
+   Out_String("\n_pd_calc_intensity_total")
+   Out_String("\n_pd_proc_intensity_total")
+   Out_String("\n_pd_proc_ls_weight")
+   Out_String("\n")
+   xdd_out file append load out_record out_fmt out_eqn
+   {
+" %9.0f" = Xi+1;
+" %11.5f" = X;
+" %11.5f" = Ycalc;
+" %11.5f" = Yobs;
+" %11.5f\n" = Get(weighting);
+   }
+}
+</code>