OpenMS  3.0.0
IsotopeWaveletConstants.h
Go to the documentation of this file.
1 // --------------------------------------------------------------------------
2 // OpenMS -- Open-Source Mass Spectrometry
3 // --------------------------------------------------------------------------
4 // Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
5 // ETH Zurich, and Freie Universitaet Berlin 2002-2022.
6 //
7 // This software is released under a three-clause BSD license:
8 // * Redistributions of source code must retain the above copyright
9 // notice, this list of conditions and the following disclaimer.
10 // * Redistributions in binary form must reproduce the above copyright
11 // notice, this list of conditions and the following disclaimer in the
12 // documentation and/or other materials provided with the distribution.
13 // * Neither the name of any author or any participating institution
14 // may be used to endorse or promote products derived from this software
15 // without specific prior written permission.
16 // For a full list of authors, refer to the file AUTHORS.
17 // --------------------------------------------------------------------------
18 // THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
19 // AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
20 // IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
21 // ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
22 // INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
23 // EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
24 // PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
25 // OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
26 // WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
27 // OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
28 // ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
29 //
30 // --------------------------------------------------------------------------
31 // $Maintainer: Timo Sachsenberg$
32 // $Authors: Rene Hussong$
33 // --------------------------------------------------------------------------
34 
35 #pragma once
36 
37 namespace OpenMS
38 {
39  namespace Constants
40  {
41 #undef OPENMS_DEBUG_ISOTOPE_WAVELET
42 
43  const unsigned int DEFAULT_NUM_OF_INTERPOLATION_POINTS = 3;
44 
45  const double MASS_EPSILON = 1e-4f;
46 
47  const double MARR_WAVELET_CUTOFF = 4.f;
48 
49  const double PEPTIDE_MASS_RULE_FACTOR = 0.000507f;
52 
53  //exact
54  const double IW_NEUTRON_MASS = 1.00866491578f;
55  const double IW_HALF_NEUTRON_MASS = 0.5043325f;
56  const double IW_QUARTER_NEUTRON_MASS = 0.252166228f;
57  const double WAVELET_PERIODICITY = 6.229209734f;
58 
59  //according to Horn et al. (2000)
60  /*const double IW_NEUTRON_MASS = 1.00235f;
61  const double IW_HALF_NEUTRON_MASS = 0.501175f;
62  const double IW_QUARTER_NEUTRON_MASS = 0.2505875f;
63  const double WAVELET_PERIODICITY = 6.268454439f;*/
64 
65 
66  const double ONEOLOG2E = 0.6931471806f;
67 
68  const double IW_PROTON_MASS = 1.00727646688f;
69 
70  //Linear Fit (standard)
71  const double LAMBDA_L_0 = 0.120398590399013419f;
72  const double LAMBDA_L_1 = 0.635926795694698589e-3f;
73 
74  const double CUT_LAMBDA_Q_0_A = 1.9498e+00f;
75  const double CUT_LAMBDA_Q_0_B = 2.4244e-03f;
76  const double CUT_LAMBDA_Q_0_C = -2.4183e-07f;
77  const double CUT_LAMBDA_Q_1_A = 3.6870e+00f;
78  const double CUT_LAMBDA_Q_1_B = 1.1561e-03f;
79  const double CUT_LAMBDA_Q_1_C = -1.0329e-08f;
80  const double CUT_LAMBDA_L_2_A = 5.7661e+00f;
81  const double CUT_LAMBDA_L_2_B = 8.6301e-04f;
82  const double CUT_LAMBDA_BREAK_0_1 = 2739.4f;
83  const double CUT_LAMBDA_BREAK_1_2 = 1.4187e+04f;
84 
85  const int SHIFT23 = (1 << 23);
86  const double SHIFT23_00 = (1.0 / (1 << 23));
87  const double LOG_CONST = 0.346607f;
88  const double POW_CONST = 0.33971f;
89  }
90 }
91 
OpenMS::Constants::CUT_LAMBDA_L_2_B
const double CUT_LAMBDA_L_2_B
Definition: IsotopeWaveletConstants.h:81
OpenMS::Constants::WAVELET_PERIODICITY
const double WAVELET_PERIODICITY
Definition: IsotopeWaveletConstants.h:57
OpenMS::Constants::IW_HALF_NEUTRON_MASS
const double IW_HALF_NEUTRON_MASS
Definition: IsotopeWaveletConstants.h:55
OpenMS::Constants::ONEOLOG2E
const double ONEOLOG2E
Definition: IsotopeWaveletConstants.h:66
OpenMS::Constants::DEFAULT_NUM_OF_INTERPOLATION_POINTS
const unsigned int DEFAULT_NUM_OF_INTERPOLATION_POINTS
Definition: IsotopeWaveletConstants.h:43
OpenMS::Constants::CUT_LAMBDA_Q_0_A
const double CUT_LAMBDA_Q_0_A
Definition: IsotopeWaveletConstants.h:74
OpenMS::Constants::LOG_CONST
const double LOG_CONST
Definition: IsotopeWaveletConstants.h:87
OpenMS::Constants::LAMBDA_L_1
const double LAMBDA_L_1
Definition: IsotopeWaveletConstants.h:72
OpenMS::Constants::CUT_LAMBDA_Q_1_B
const double CUT_LAMBDA_Q_1_B
Definition: IsotopeWaveletConstants.h:78
OpenMS::Constants::POW_CONST
const double POW_CONST
Definition: IsotopeWaveletConstants.h:88
OpenMS::Constants::MARR_WAVELET_CUTOFF
const double MARR_WAVELET_CUTOFF
Definition: IsotopeWaveletConstants.h:47
OpenMS::Constants::SHIFT23
const int SHIFT23
Definition: IsotopeWaveletConstants.h:85
OpenMS::Constants::MASS_EPSILON
const double MASS_EPSILON
Definition: IsotopeWaveletConstants.h:45
OpenMS::Constants::CUT_LAMBDA_BREAK_1_2
const double CUT_LAMBDA_BREAK_1_2
Definition: IsotopeWaveletConstants.h:83
OpenMS::Constants::IW_PROTON_MASS
const double IW_PROTON_MASS
Definition: IsotopeWaveletConstants.h:68
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::Constants::SHIFT23_00
const double SHIFT23_00
Definition: IsotopeWaveletConstants.h:86
OpenMS::Constants::CUT_LAMBDA_Q_0_C
const double CUT_LAMBDA_Q_0_C
Definition: IsotopeWaveletConstants.h:76
OpenMS::Constants::CUT_LAMBDA_BREAK_0_1
const double CUT_LAMBDA_BREAK_0_1
Definition: IsotopeWaveletConstants.h:82
OpenMS::Constants::CUT_LAMBDA_Q_0_B
const double CUT_LAMBDA_Q_0_B
Definition: IsotopeWaveletConstants.h:75
OpenMS::Constants::CUT_LAMBDA_Q_1_A
const double CUT_LAMBDA_Q_1_A
Definition: IsotopeWaveletConstants.h:77
OpenMS::Constants::CUT_LAMBDA_Q_1_C
const double CUT_LAMBDA_Q_1_C
Definition: IsotopeWaveletConstants.h:79
OpenMS::Constants::LAMBDA_L_0
const double LAMBDA_L_0
Definition: IsotopeWaveletConstants.h:71
OpenMS::Constants::CUT_LAMBDA_L_2_A
const double CUT_LAMBDA_L_2_A
Definition: IsotopeWaveletConstants.h:80
OpenMS::Constants::PEPTIDE_MASS_RULE_BOUND
const double PEPTIDE_MASS_RULE_BOUND
Definition: IsotopeWaveletConstants.h:50
OpenMS::Constants::IW_QUARTER_NEUTRON_MASS
const double IW_QUARTER_NEUTRON_MASS
Definition: IsotopeWaveletConstants.h:56
OpenMS::Constants::IW_NEUTRON_MASS
const double IW_NEUTRON_MASS
Definition: IsotopeWaveletConstants.h:54
OpenMS::Constants::PEPTIDE_MASS_RULE_FACTOR
const double PEPTIDE_MASS_RULE_FACTOR
Definition: IsotopeWaveletConstants.h:49
OpenMS::Constants::PEPTIDE_MASS_RULE_THEO_PPM_BOUND
const double PEPTIDE_MASS_RULE_THEO_PPM_BOUND
Definition: IsotopeWaveletConstants.h:51