added missing member

imspy/imspy/dda.py

@@ -7,15 +7,19 @@
 
 
 class FragmentDDA:
-    def __init__(self, precursor_id, selected_fragment: IndexedMzSpectrum):
-        self._fragment_ptr = pims.PyTimsFragmentDDA(precursor_id, selected_fragment.get_spec_ptr())
+    def __init__(self, frame_id: int, precursor_id: int, selected_fragment: IndexedMzSpectrum):
+        self._fragment_ptr = pims.PyTimsFragmentDDA(frame_id, precursor_id, selected_fragment.get_spec_ptr())
 
     @classmethod
     def from_py_tims_fragment_dda(cls, fragment: pims.PyTimsFragmentDDA):
         instance = cls.__new__(cls)
         instance._fragment_ptr = fragment
         return instance
 
+    @property
+    def frame_id(self) -> int:
+        return self._fragment_ptr.frame_id
+
     @property
     def precursor_id(self) -> int:
         return self._fragment_ptr.precursor_id
@@ -25,7 +29,8 @@ def selected_fragment(self) -> IndexedMzSpectrum:
         return IndexedMzSpectrum.from_py_indexed_mz_spectrum(self._fragment_ptr.selected_fragment)
 
     def __repr__(self):
-        return f"FragmentDDA({self.precursor_id}, {self.selected_fragment})"
+        return f"FragmentDDA(frame_id={self.frame_id}, precursor_id={self.precursor_id}, " \
+               f"selected_fragment={self.selected_fragment})"
 
     def get_fragment_ptr(self):
         return self._fragment_ptr

imspy_connector/src/py_dda.rs

@@ -56,16 +56,20 @@ pub struct PyTimsFragmentDDA {
 #[pymethods]
 impl PyTimsFragmentDDA {
     #[new]
-    pub fn new(precursor_id: u32, selected_fragment: &PyIndexedMzSpectrum) -> PyResult<Self> {
+    pub fn new(frame_id: u32, precursor_id: u32, selected_fragment: &PyIndexedMzSpectrum) -> PyResult<Self> {
 
         let pasef_fragment = PASEFDDAFragment {
+            frame_id,
             precursor_id,
             selected_fragment: selected_fragment.inner.clone(),
         };
 
         Ok(PyTimsFragmentDDA { inner: pasef_fragment })
     }
 
+    #[getter]
+    pub fn frame_id(&self) -> u32 { self.inner.frame_id }
+
     #[getter]
     pub fn precursor_id(&self) -> u32 { self.inner.precursor_id }
 

rustdf/src/data/dda.rs

@@ -6,6 +6,7 @@ use crate::data::meta::{DDAPrecursorMeta, PasefMsMsMeta, read_dda_precursor_meta
 
 #[derive(Clone)]
 pub struct PASEFDDAFragment {
+    pub frame_id: u32,
     pub precursor_id: u32,
     pub selected_fragment: IndexedMzSpectrum,
 }
@@ -58,6 +59,7 @@ impl TimsDatasetDDA {
                 );
 
                 PASEFDDAFragment {
+                    frame_id: pasef_info.frame_id as u32,
                     precursor_id: pasef_info.precursor_id as u32,
                     // flatten the spectrum
                     selected_fragment: filtered_frame.to_indexed_mz_spectrum(),