IsoSpecPy 2.3.0.dev11__tar.gz → 2.3.2__tar.gz

{isospecpy-2.3.0.dev11 → isospecpy-2.3.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: IsoSpecPy
-Version: 2.3.0.dev11
+Version: 2.3.2
 Summary: IsoSpecPy is a Python library for computing isotopic distributions of molecules.
 Keywords: isotopic distribution,mass spectrometry,chemistry,isotopic envelope,isotopologues
 Author: Michał Startek, Mateusz Łącki

{isospecpy-2.3.0.dev11 → isospecpy-2.3.2}/pyproject.toml

@@ -9,7 +9,7 @@ cmake.source-dir = "skbuild"
 name = "IsoSpecPy"
 dependencies = ["cffi"]
 description = "IsoSpecPy is a Python library for computing isotopic distributions of molecules."
-version = "2.3.0dev11"
+version = "2.3.2"
 license = "BSD-2-Clause"
 license-files = ["LICENCE"]
 authors = [{name = "Michał Startek"}, {name = "Mateusz Łącki"}]

{isospecpy-2.3.0.dev11 → isospecpy-2.3.2}/src/IsoSpec++/marginalTrek++.cpp

@@ -265,17 +265,23 @@ double Marginal::getHeaviestConfMass() const
     return ret_mass*atomCnt;
 }
 
-double Marginal::getMonoisotopicConfMass() const
+size_t Marginal::getMonoisotopicAtomIndex() const
 {
     double found_prob = -std::numeric_limits<double>::infinity();
-    double found_mass = 0.0;  // to avoid uninitialized var warning
+    size_t found_idx = 0;
     for(unsigned int ii = 0; ii < isotopeNo; ii++)
         if( found_prob < atom_lProbs[ii] )
         {
             found_prob = atom_lProbs[ii];
-            found_mass = atom_masses[ii];
+            found_idx = ii;
         }
-    return found_mass*atomCnt;
+    return found_idx;
+}
+
+double Marginal::getMonoisotopicConfMass() const
+{
+    size_t idx = getMonoisotopicAtomIndex();
+    return atom_masses[idx]*atomCnt;
 }
 
 double Marginal::getAtomAverageMass() const

{isospecpy-2.3.0.dev11 → isospecpy-2.3.2}/src/IsoSpec++/marginalTrek++.h

@@ -109,10 +109,17 @@ class Marginal
     */
     double getMonoisotopicConfMass() const;
 
+    //! Get the index of the monoisotopic (most probable) atom.
+    /*!
+        \return The index of the most probable isotope of the element.
+    */
+    size_t getMonoisotopicAtomIndex() const;
+
     //! The the mass of the mode subisotopologue.
     /*!
         \return The mass of one of the most probable subisotopologues.
     */
+
     inline double getModeMass() { ensureModeConf(); return calc_mass(mode_conf, atom_masses, isotopeNo); }
 
     //! Get the log-probability of the mode subisotopologue.