ScalingSettings: file format and intensity settings

common/ScalingSettings.cpp

@@ -118,3 +118,23 @@ ScalingSettings &ScalingSettings::MinCCForImage(double input) {
 double ScalingSettings::GetMinPartiality() const {
     return min_partiality;
 }
+
+ScalingSettings &ScalingSettings::FileFormat(IntensityFormat input) {
+    intensity_format = input;
+    return *this;
+}
+
+IntensityFormat ScalingSettings::GetFileFormat() const {
+    return intensity_format;
+}
+
+ScalingSettings &ScalingSettings::RfreeFraction(double input) {
+    if (input < 0.0 || input > 1.0)
+        throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, "R-free fraction must be between 0 and 1");
+    rfree_fraction = input;
+    return *this;
+}
+
+double ScalingSettings::GetRfreeFraction() const {
+    return rfree_fraction;
+}

common/ScalingSettings.h

@@ -7,6 +7,7 @@
 #include "JFJochException.h"
 
 enum class PartialityModel { Fixed, Rotation, Unity };
+enum class IntensityFormat { Text, mmCIF, MTZ};
 
 class ScalingSettings {
     std::optional<PartialityModel> partiality_mode;
@@ -22,6 +23,9 @@ class ScalingSettings {
     std::optional<double> wedge_for_scaling;
     double min_partiality = 0.02;
     double min_cc_for_image = 0.0;
+
+    double rfree_fraction = 0.05;
+    IntensityFormat intensity_format = IntensityFormat::MTZ;
 public:
     ScalingSettings& SetPartialityModel(PartialityModel mode);
     ScalingSettings& RefineB(bool input);
@@ -32,6 +36,9 @@ public:
     ScalingSettings& MinPartiality(double min_partiality);
     ScalingSettings& MinCCForImage(double min_cc_for_image);
 
+    ScalingSettings& RfreeFraction(double input);
+    ScalingSettings& FileFormat(IntensityFormat input);
+
     [[nodiscard]] bool GetRefineB() const;
     [[nodiscard]] bool GetRefineWedge() const;
 
@@ -53,4 +60,7 @@ public:
 
     [[nodiscard]] double GetMinPartiality() const;
     [[nodiscard]] double GetMinCCForImage() const;
+
+    [[nodiscard]] double GetRfreeFraction() const;
+    [[nodiscard]] IntensityFormat GetFileFormat() const;
 };