############################################################# # The DIAGNOSTICS section. This part is currently under development # # Expect frequent changes! # ############################################################# diagnostics { debug = False .type = bool scale = 2 .type = int scopes = hkl refinement .type = strings rad_minD_adjust{ Cu_a = 0.9 .type = float } refinement{ flack_str{ display = "" .type = str href = Flack .type = str target = "Flack Parameter" .type = str } flack_esd{ display = "FE" .type = str op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.04 .type = float grade2 = 0.05 .type = float grade3 = 0.06 .type = float grade4 = 0.07 .type = float href = Flack e.s.d .type = str target = "Flack Parameter esd" .type = str } flack_val{ display = "FV" .type = str op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.02 .type = float grade2 = 0.04 .type = float grade3 = 0.08 .type = float grade4 = 0.10 .type = float href = Flack Value .type = str target = "Flack Parameter Value" .type = str } R1{ op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.05 .type = float grade2 = 0.10 .type = float grade3 = 0.20 .type = float grade4 = 0.50 .type = float top = 0.30 .type = float display = "Max Shift" .type = str href = atom .type = str } max_shift_site{ op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.001 .type = float grade2 = 0.005 .type = float grade3 = 0.010 .type = float grade4 = 0.015 .type = float top = 0.15 .type = float display = "Max Shift" .type = str href = atom .type = str target = "Select the site with the largest shift" .type = str } max_shift_over_esd { op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.001 .type = float grade2 = 0.005 .type = float grade3 = 0.010 .type = float grade4 = 0.015 .type = float top = 0.15 .type = float display = "Shift" .type = str href = atom .type = str target = "Select the atom with the largest shift" .type = str } _refine_ls_shift_over_su_max { op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.001 .type = float grade2 = 0.005 .type = float grade3 = 0.010 .type = float grade4 = 0.015 .type = float top = 0.15 .type = float display = "Shift/esd" .type = str href = None .type = str target = "Select the atom with the largest shift" .type = str } max_shift_u{ op = "smaller" .type = str value_format= "3f" .type = str grade1 = 0.001 .type = float grade2 = 0.005 .type = float grade3 = 0.010 .type = float grade4 = 0.015 .type = float top = 0.15 .type = float display = "Max dU" .type = str href = atom .type = str target = "Select the atom with the largest U shift" .type = str } max_peak{ op = "smaller" .type = str display = "Max Peak" .type = str value_format= "1f" .type = str grade1 = 0.51 .type = float grade2 = 1.01 .type = float grade3 = 2.01 .type = float grade4 = 3.01 .type = float top = 5 .type = float href = sel Q1 .type = str target = "Select the largest peak" .type = str } _refine_diff_density_max{ op = "smaller" .type = str display = "Max Peak" .type = str value_format= "1f" .type = str grade1 = 0.51 .type = float grade2 = 1.01 .type = float grade3 = 2.01 .type = float grade4 = 3.01 .type = float top = 5 .type = float href = None .type = str } max_hole{ op = "greater" .type = str display = "Min Peak" .type = str value_format= "1f" .type = str grade1 = -0.51 .type = float grade2 = -1.01 .type = float grade3 = -2.01 .type = float grade4 = -3.01 .type = float top = -5 .type = float href = echo "Please add PLAN -n to your ins file first" .type = str } _refine_diff_density_min{ op = "greater" .type = str display = "Min Peak" .type = str value_format= "1f" .type = str grade1 = -0.51 .type = float grade2 = -1.01 .type = float grade3 = -2.01 .type = float grade4 = -3.01 .type = float top = -5 .type = float href = None .type = str } goof{ op = "between" .type = str value_format= "3f" .type = str display = "GooF" .type = str soll = 1.0 .type = float grade1 = 0.1 .type = float grade2 = 0.2 .type = float grade3 = 0.3 .type = float grade4 = 0.5 .type = float top = 0.5 .type = float href = "spy.gui.UpdateWeight()>>html.Update" .type = str target = "Update the weighting scheme" .type = str } expected_peaks{ op = "smaller" .type = str display = "Missing" .type = str value_format= "0f" .type = str grade1 = 0 .type = int grade2 = 1 .type = int grade3 = 2 .type = int grade4 = 5 .type = int top = 10 .type = int href = echo Fred .type = str } } hkl{ MaxD{ value_format= "2f" .type = str display = "d max" .type = str } MinD{ value_format= "2f" .type = str display = "d min" .type = str op = "smaller" .type = str grade1 = 0.75 .type = float grade2 = 0.841 .type = float grade3 = 0.881 .type = float grade4 = 0.899 .type = float top = 1.0 .type = float } MeanIOverSigma{ op = "greater" .type = str display = "Mean I/σ" .type = str value_format= "1f" .type = str grade1 = 15 .type = float grade2 = 12 .type = float grade3 = 9 .type = float grade4 = 6 .type = float top = 25 .type = float href = "" .type = str target = "Signal to noise ratio" .type = str } Rint{ op = "smaller" .type = str display = "Rint" .type = str value_format= "2%" .type = str grade1 = 0.04 .type = float grade2 = 0.06 .type = float grade3 = 0.10 .type = float grade4 = 0.15 .type = float top = 0.15 .type = float href = "" .type = str target = "Internal R factor" .type = str } Completeness{ op = "greater" .type = str display = "complete" .type = str value_format= "0%" .type = str grade1 = 0.99 .type = float grade2 = 0.95 .type = float grade3 = 0.90 .type = float grade4 = 0.80 .type = float top = 0.15 .type = float href = HklStat .type = str target = "Show reflection statistics - hkl file must be present" .type = str } } }