fix virtual desctructor, psmfeature test added

src/pappsomspp/psm/features/psmfeatures.cpp

@@ -77,6 +77,9 @@ PsmFeatures::setPeptideSpectrumCharge(pappso::PeptideSp peptideSp,
                                                   0);
 
   m_spectrumSumIntensity = spectrum.sumY();
+  
+  
+  
 }
 
 

src/pappsomspp/psm/peptideisotopespectrummatch.h

@@ -63,7 +63,7 @@ class PMSPP_LIB_DECL PeptideIsotopeSpectrumMatch
     PrecisionPtr precision);
   PeptideIsotopeSpectrumMatch(const PeptideIsotopeSpectrumMatch &other);
 
-  ~PeptideIsotopeSpectrumMatch();
+  virtual ~PeptideIsotopeSpectrumMatch();
 
   const std::list<PeakIonIsotopeMatch> &getPeakIonIsotopeMatchList() const;
 

src/pappsomspp/psm/peptidespectrummatch.h

@@ -61,7 +61,7 @@ class PMSPP_LIB_DECL PeptideSpectrumMatch
     PrecisionPtr precision);
   PeptideSpectrumMatch(const PeptideSpectrumMatch &other);
 
-  ~PeptideSpectrumMatch();
+  virtual ~PeptideSpectrumMatch();
 
   bool contains(const PeptideFragmentIon *peptideFragmentIonSp,
                 unsigned int z) const;

tests/test_psm.cpp

@@ -32,6 +32,7 @@
 #include <catch2/catch.hpp>
 #include <pappsomspp/mzrange.h>
 #include <pappsomspp/psm/peptidespectrummatch.h>
+#include <pappsomspp/psm/features/psmfeatures.h>
 #include <iostream>
 #include <iomanip>
 #include <set>
@@ -85,3 +86,36 @@ TEST_CASE("psm test suite.", "[psm]")
     REQUIRE(test_count == 0);
   }
 }
+
+
+TEST_CASE("psm features test suite.", "[psmfeature]")
+{
+  // Set the debugging message formatting pattern.
+  qSetMessagePattern(QString("%{file}@%{line}, %{function}(): %{message}"));
+
+  SECTION("..:: readMgf ::..", "[psm]")
+  {
+    cout << std::endl << "..:: readMgf ::.." << std::endl;
+    // bool refine_spectrum_synthesis = false;
+
+    MassSpectrum spectrum_simple =
+      readMgf(QString(CMAKE_SOURCE_DIR).append("/tests/data/scan_2016.mgf"));
+    //.applyCutOff(150).takeNmostIntense(100).applyDynamicRange(100);
+
+
+    Peptide peptide("EDKPQPPPEGR");
+    PeptideSp peptide_sp(peptide.makePeptideSp());
+    // peptide_sp.get()->addAaModification(AaModification::getInstance("MOD:00397"),
+    // 0);
+
+    PsmFeatures features;
+
+    features.setPeptideSpectrumCharge(peptide_sp, &spectrum_simple, 3);
+
+    REQUIRE(features.getTotalIntensity() == Approx(441667.0422973642));
+    REQUIRE(features.getIntensityOfMatchedIon(PeptideIon::b) ==
+            Approx(3902.8420410157).epsilon(0.001));
+    REQUIRE(features.getIntensityOfMatchedIon(PeptideIon::y) ==
+            Approx(55812.58984375).epsilon(0.001));
+  }
+}