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SuperHirnUtil.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Lukas Mueller, Markus Mueller, Peter Kunszt $
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34 //
35 /*
36 * SuperHirnUtil.h
37 *
38 * Created on: Oct 10, 2011
39 * Author: pkunszt
40 */
41
42 #pragma once
43
44 #include <OpenMS/TRANSFORMATIONS/FEATUREFINDER/SUPERHIRN/SuperHirnConfig.h>
45
46 #include <OpenMS/CONCEPT/Types.h>
47 #include <cmath>
48
49 namespace OpenMS
50 {
51
52 class SUPERHIRN_DLLAPI SuperHirnUtil
53 {
54 public:
55
56 /*
57 * @brief Compare two masses at the PPM value and decide if they fall into the m/z tolerance window
58 *
59 */
60 static bool compareMassValuesAtPPMLevel(double massA, double massB, double ppmTolerance);
61
62 /*
63 * @brief Get mass error at PPM value - basically ppmTolerance * m/z /10^6
64 */
65 static double getMassErrorAtPPMLevel(double mz, double ppmTolerance);
66 };
68 // compare two masses at the PPM value and decide
69 // if they fall into the m/z tolerance window
70 inline bool SuperHirnUtil::compareMassValuesAtPPMLevel(double mzA, double mzB, double ppmTol)
71 {
72
73 // take the average mass, parts per million:
74 double avMassPPM = (mzA + mzB) / 2000000.0;
75 double ppmDeltaTol = avMassPPM * ppmTol;
76
77 double deltaMass = fabs(mzA - mzB);
78 if (deltaMass > ppmDeltaTol)
79 {
80 return false;
81 }
82
83 return true;
84 }
85
87 // get the mass error at the PPM value
88 inline double SuperHirnUtil::getMassErrorAtPPMLevel(double mz, double ppmTol)
89 {
90 return mz * ppmTol / 1000000.00;
91 }
92
93 }
OpenMS::SuperHirnUtil::compareMassValuesAtPPMLevel
static bool compareMassValuesAtPPMLevel(double massA, double massB, double ppmTolerance)
Definition: SuperHirnUtil.h:70
Types.h
OpenMS::SuperHirnUtil::getMassErrorAtPPMLevel
static double getMassErrorAtPPMLevel(double mz, double ppmTolerance)
Definition: SuperHirnUtil.h:88
OpenMS::SuperHirnUtil
Definition: SuperHirnUtil.h:52
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46