Merge remote-tracking branch 'upstream/master' into updateGptmdMods

smith-chem-wisc · Dec 11, 2024 · 31d75bd · 31d75bd
2 parents dfb5474 + b82cfaf
commit 31d75bd
Showing 1 changed file with 6 additions and 6 deletions.
diff --git a/MetaMorpheus/TaskLayer/CalibrationTask/CalibrationTask.cs b/MetaMorpheus/TaskLayer/CalibrationTask/CalibrationTask.cs
@@ -116,8 +116,8 @@ protected override MyTaskResults RunSpecific(string OutputFolder, List<DbForTask
                     }
                     // set the mass tolerances for the file specific parameters
                     // we use a multiplier of 4 for the tolerance for files that are not calibrated
-                    fileSpecificParams.PrecursorMassTolerance = new PpmTolerance((4 * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError));
-                    fileSpecificParams.ProductMassTolerance = new PpmTolerance((4 * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError));
+                    fileSpecificParams.PrecursorMassTolerance = new PpmTolerance(Math.Round((4 * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError),1));
+                    fileSpecificParams.ProductMassTolerance = new PpmTolerance(Math.Round((4 * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError),1));
 
                     // generate calibration function and shift data points
                     Status("Calibrating...", new List<string> { taskId, "Individual Spectra Files" });
@@ -133,8 +133,8 @@ protected override MyTaskResults RunSpecific(string OutputFolder, List<DbForTask
                         numPsms = acquisitionResults.Psms.Count;
                         numPeptides = acquisitionResults.Psms.Select(p => p.FullSequence).Distinct().Count();
                         myMsDataFile = engine.CalibratedDataFile;
-                        fileSpecificParams.PrecursorMassTolerance = new PpmTolerance((PrecursorMultiplier * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError));
-                        fileSpecificParams.ProductMassTolerance = new PpmTolerance((ProductMultiplier * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError));
+                        fileSpecificParams.PrecursorMassTolerance = new PpmTolerance(Math.Round((PrecursorMultiplier * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError),1));
+                        fileSpecificParams.ProductMassTolerance = new PpmTolerance(Math.Round((ProductMultiplier * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError), 1));
                         //Try a second round of calibration
                         // generate calibration function and shift data points
                         Status("Calibrating...", new List<string> { taskId, "Individual Spectra Files" });
@@ -150,8 +150,8 @@ protected override MyTaskResults RunSpecific(string OutputFolder, List<DbForTask
                             numPsms = acquisitionResults.Psms.Count;
                             numPeptides = acquisitionResults.Psms.Select(p => p.FullSequence).Distinct().Count();
                             // write toml settings for the calibrated file
-                            fileSpecificParams.PrecursorMassTolerance = new PpmTolerance((PrecursorMultiplier * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError));
-                            fileSpecificParams.ProductMassTolerance = new PpmTolerance((ProductMultiplier * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError));
+                            fileSpecificParams.PrecursorMassTolerance = new PpmTolerance(Math.Round((PrecursorMultiplier * acquisitionResults.PsmPrecursorIqrPpmError) + Math.Abs(acquisitionResults.PsmPrecursorMedianPpmError), 1));
+                            fileSpecificParams.ProductMassTolerance = new PpmTolerance(Math.Round((ProductMultiplier * acquisitionResults.PsmProductIqrPpmError) + Math.Abs(acquisitionResults.PsmProductMedianPpmError), 1));
                         }
                     }
                     if (calibrated) // write the calibrated mzML file