fixed mod sig figs to six

smith-chem-wisc · Aug 15, 2023 · b62ce79 · b62ce79
1 parent c7508b9
commit b62ce79
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Showing 2 changed files with 26 additions and 26 deletions.
diff --git a/mzLib/Proteomics/ProteolyticDigestion/PeptideWithSetModifications.cs b/mzLib/Proteomics/ProteolyticDigestion/PeptideWithSetModifications.cs
@@ -1108,7 +1108,7 @@ private string DetermineFullSequenceWithMassShifts()
             // modification on peptide N-terminus
             if (AllModsOneIsNterminus.TryGetValue(1, out Modification mod))
             {
-                subsequence.Append('[' + mod.MonoisotopicMass.ToString() + ']');
+                subsequence.Append('[' + mod.MonoisotopicMass.RoundedDouble(6).ToString() + ']');
             }
 
             for (int r = 0; r < Length; r++)
@@ -1120,11 +1120,11 @@ private string DetermineFullSequenceWithMassShifts()
                 {
                     if (mod.MonoisotopicMass > 0)
                     {
-                        subsequence.Append("[+" + mod.MonoisotopicMass.ToString() + ']');
+                        subsequence.Append("[+" + mod.MonoisotopicMass.RoundedDouble(6).ToString() + ']');
                     }
                     else
                     {
-                        subsequence.Append("[" + mod.MonoisotopicMass.ToString() + ']');
+                        subsequence.Append("[" + mod.MonoisotopicMass.RoundedDouble(6).ToString() + ']');
                     }
                 }
             }
@@ -1134,11 +1134,11 @@ private string DetermineFullSequenceWithMassShifts()
             {
                 if (mod.MonoisotopicMass > 0)
                 {
-                    subsequence.Append("[+" + mod.MonoisotopicMass.ToString() + ']');
+                    subsequence.Append("[+" + mod.MonoisotopicMass.RoundedDouble(6).ToString() + ']');
                 }
                 else
                 {
-                    subsequence.Append("[" + mod.MonoisotopicMass.ToString() + ']');
+                    subsequence.Append("[" + mod.MonoisotopicMass.RoundedDouble(6).ToString() + ']');
                 }
             }
             return subsequence.ToString();

diff --git a/mzLib/Test/DatabaseTests/fullSequencesWithMassShift.txt b/mzLib/Test/DatabaseTests/fullSequencesWithMassShift.txt
@@ -1,4 +1,4 @@
-[14.01565]M[+14.015650533]GK[+178.047738]
+[14.01565]M[+14.015651]GK[+178.047738]
 [238.229666]GK[+178.047738]
 [42.010565]GK[+178.047738]
 V[+14.01565]K[+178.047738]
@@ -8,10 +8,10 @@ V[+14.01565]GV[+14.01565]N[+0.984016]GF[+15.994915]GR[+203.079373]
 I[+14.01565]GR[+203.079373]
 L[+13.979265]V[+14.01565]T[+203.079373]R[+203.079373]
 AAF[+15.994915]N[+203.079373]S[+203.079373]GK[+178.047738]
-V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+203.079373]M[+14.015650533]V[+14.01565]Y[+203.079373]M[+14.015650533]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
-V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+203.079373]M[+14.015650533]V[+14.01565]Y[+203.079373]M[+15.994915]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
-V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+79.966331]M[+14.015650533]V[+14.01565]Y[+203.079373]M[+14.015650533]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
-V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+79.966331]M[+14.015650533]V[+14.01565]Y[+203.079373]M[+15.994915]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
+V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+203.079373]M[+14.015651]V[+14.01565]Y[+203.079373]M[+14.015651]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
+V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+203.079373]M[+14.015651]V[+14.01565]Y[+203.079373]M[+15.994915]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
+V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+79.966331]M[+14.015651]V[+14.01565]Y[+203.079373]M[+14.015651]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
+V[+14.01565]D[+294.183109]I[+14.01565]V[+14.01565]AI[+14.01565]N[+203.079373]D[+294.183109]P[+219.074287]F[+15.994915]I[+14.01565]D[+294.183109]L[+13.979265]N[+203.079373]Y[+79.966331]M[+14.015651]V[+14.01565]Y[+203.079373]M[+15.994915]F[+15.994915]Q[+159.068414]Y[+203.079373]D[+294.183109]S[+203.079373]T[+203.079373]H[+162.052823]GK[+178.047738]
 F[+15.994915]H[+162.052823]GT[+203.079373]V[+14.01565]K[+178.047738]
 F[+15.994915]H[+162.052823]GT[+203.079373]V[+14.01565]K[+42.010565]
 AE[+14.01565]N[+203.079373]GK[+178.047738]
@@ -25,11 +25,11 @@ L[+13.979265]V[+14.01565]I[+14.01565]N[+0.984016]GN[+203.079373]P[+219.074287]I[
 D[+294.183109]P[+219.074287]S[+203.079373]K[+178.047738]
 D[+294.183109]P[+219.074287]S[+79.966331]K[+178.047738]
 I[+14.01565]K[+178.047738]
-W[+162.052823]GD[+294.183109]AGAE[+14.01565]Y[+203.079373]V[+14.01565]V[+14.01565]E[+14.01565]S[+203.079373]T[+203.079373]GV[+14.01565]F[+15.994915]T[+203.079373]T[+203.079373]M[+14.015650533]E[+14.01565]K[+178.047738]
+W[+162.052823]GD[+294.183109]AGAE[+14.01565]Y[+203.079373]V[+14.01565]V[+14.01565]E[+14.01565]S[+203.079373]T[+203.079373]GV[+14.01565]F[+15.994915]T[+203.079373]T[+203.079373]M[+14.015651]E[+14.01565]K[+178.047738]
 AGAH[+162.052823]L[+13.979265]Q[+159.068414]GGAK[+178.047738]
 R[+203.079373]
-V[+14.01565]I[+14.01565]I[+14.01565]S[+203.079373]AP[+219.074287]S[+203.079373]AD[+294.183109]AP[+219.074287]M[+14.015650533]F[+15.994915]V[+14.01565]M[+14.015650533]GV[+14.01565]N[+203.079373]H[+162.052823]E[+14.01565]K[+178.047738]
-V[+14.01565]I[+14.01565]I[+14.01565]S[+79.966331]AP[+219.074287]S[+203.079373]AD[+294.183109]AP[+219.074287]M[+14.015650533]F[+15.994915]V[+14.01565]M[+14.015650533]GV[+14.01565]N[+203.079373]H[+162.052823]E[+14.01565]K[+178.047738]
+V[+14.01565]I[+14.01565]I[+14.01565]S[+203.079373]AP[+219.074287]S[+203.079373]AD[+294.183109]AP[+219.074287]M[+14.015651]F[+15.994915]V[+14.01565]M[+14.015651]GV[+14.01565]N[+203.079373]H[+162.052823]E[+14.01565]K[+178.047738]
+V[+14.01565]I[+14.01565]I[+14.01565]S[+79.966331]AP[+219.074287]S[+203.079373]AD[+294.183109]AP[+219.074287]M[+14.015651]F[+15.994915]V[+14.01565]M[+14.015651]GV[+14.01565]N[+203.079373]H[+162.052823]E[+14.01565]K[+178.047738]
 Y[+203.079373]D[+294.183109]N[+203.079373]S[+203.079373]L[+13.979265]K[+178.047738]
 I[+14.01565]I[+14.01565]S[+203.079373]N[+203.079373]AS[+203.079373]C[+203.079373]T[+203.079373]T[+203.079373]N[+203.079373]C[+203.079373]L[+13.979265]AP[+219.074287]L[+13.979265]AK[+178.047738]
 I[+14.01565]I[+14.01565]S[+203.079373]N[+203.079373]AS[+203.079373]C[+203.079373]T[+203.079373]T[+203.079373]N[+0.984016]C[+203.079373]L[+13.979265]AP[+219.074287]L[+13.979265]AK[+178.047738]
@@ -71,13 +71,13 @@ I[+14.01565]I[+14.01565]S[+79.966331]N[+203.079373]AS[+203.079373]C[+116.010959]
 I[+14.01565]I[+14.01565]S[+79.966331]N[+203.079373]AS[+203.079373]C[+28.990164]T[+203.079373]T[+203.079373]N[+203.079373]C[+203.079373]L[+13.979265]AP[+219.074287]L[+13.979265]AK[+178.047738]
 I[+14.01565]I[+14.01565]S[+79.966331]N[+203.079373]AS[+79.966331]C[+203.079373]T[+203.079373]T[+203.079373]N[+203.079373]C[+203.079373]L[+13.979265]AP[+219.074287]L[+13.979265]AK[+178.047738]
 I[+14.01565]I[+14.01565]S[+79.966331]N[+0.984016]AS[+203.079373]C[+203.079373]T[+203.079373]T[+203.079373]N[+203.079373]C[+203.079373]L[+13.979265]AP[+219.074287]L[+13.979265]AK[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+203.079373]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+79.966331]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+203.079373]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+203.079373]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+79.966331]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+79.966331]Q[+159.068414]K[+178.047738]
-V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015650533]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+203.079373]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+203.079373]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+79.966331]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+203.079373]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+203.079373]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+203.079373]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+79.966331]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+203.079373]AT[+79.966331]Q[+159.068414]K[+178.047738]
+V[+14.01565]I[+14.01565]H[+162.052823]D[+294.183109]N[+203.079373]F[+15.994915]GI[+14.01565]V[+14.01565]E[+14.01565]GL[+13.979265]M[+14.015651]T[+203.079373]T[+79.966331]V[+14.01565]H[+162.052823]AI[+14.01565]T[+79.966331]AT[+203.079373]Q[+159.068414]K[+178.047738]
 T[+203.079373]V[+14.01565]D[+294.183109]GP[+219.074287]S[+203.079373]GK[+178.047738]
 T[+203.079373]V[+14.01565]D[+294.183109]GP[+219.074287]S[+203.079373]GK[+28.0313]
 T[+203.079373]V[+14.01565]D[+294.183109]GP[+219.074287]S[+203.079373]GK[+42.010565]
@@ -98,8 +98,8 @@ V[+14.01565]I[+14.01565]P[+219.074287]E[+14.01565]L[+13.979265]N[+203.079373]GK[
 V[+14.01565]I[+14.01565]P[+219.074287]E[+14.01565]L[+13.979265]N[+0.984016]GK[+178.047738]
 V[+14.01565]I[+14.01565]P[+219.074287]E[+14.01565]L[+13.979265]N[+0.984016]GK[+28.0313]
 V[+14.01565]I[+14.01565]P[+219.074287]E[+14.01565]L[+13.979265]N[+0.984016]GK[+42.010565]
-L[+13.979265]T[+203.079373]GM[+14.015650533]AF[+15.994915]R[+203.079373]
-L[+13.979265]T[+79.966331]GM[+14.015650533]AF[+15.994915]R[+203.079373]
+L[+13.979265]T[+203.079373]GM[+14.015651]AF[+15.994915]R[+203.079373]
+L[+13.979265]T[+79.966331]GM[+14.015651]AF[+15.994915]R[+203.079373]
 V[+14.01565]P[+219.074287]T[+203.079373]AN[+203.079373]V[+14.01565]S[+203.079373]V[+14.01565]V[+14.01565]D[+294.183109]L[+13.979265]T[+203.079373]C[+203.079373]R[+203.079373]
 V[+14.01565]P[+219.074287]T[+203.079373]AN[+203.079373]V[+14.01565]S[+203.079373]V[+14.01565]V[+14.01565]D[+294.183109]L[+13.979265]T[+203.079373]C[+116.010959]R[+203.079373]
 V[+14.01565]P[+219.074287]T[+203.079373]AN[+203.079373]V[+14.01565]S[+203.079373]V[+14.01565]V[+14.01565]D[+294.183109]L[+13.979265]T[+203.079373]C[+28.990164]R[+203.079373]
@@ -124,10 +124,10 @@ L[+13.979265]I[+14.01565]S[+203.079373]W[+162.052823]Y[+203.079373]D[+294.183109
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