Home  · Classes  · Annotated Classes  · Modules  · Members  · Namespaces  · Related Pages
Scoring.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 2002-2017.
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 // $Maintainer: Hannes Roest$
32 // $Authors: Hannes Roest$
33 // --------------------------------------------------------------------------
34 
35 #pragma once
36 
37 #include <numeric>
38 #include <map>
39 #include <vector>
40 
41 #include <OpenMS/OPENSWATHALGO/OpenSwathAlgoConfig.h>
42 
43 namespace OpenSwath
44 {
45 
51  namespace Scoring
52  {
57  typedef std::pair<int, double> XCorrEntry;
60  {
61 public:
62  std::vector<XCorrEntry> data;
63 
64  // Access functions
65  typedef std::vector<XCorrEntry>::iterator iterator;
66  typedef std::vector<XCorrEntry>::const_iterator const_iterator;
67 
68  iterator begin() {return data.begin();}
69  const_iterator begin() const {return data.begin();}
70  iterator end() {return data.end();}
71  const_iterator end() const {return data.end();}
72  };
74 
88  OPENSWATHALGO_DLLAPI double NormalizedManhattanDist(double x[], double y[], int n);
89 
98  OPENSWATHALGO_DLLAPI double RootMeanSquareDeviation(double x[], double y[], int n);
99 
108  OPENSWATHALGO_DLLAPI double SpectralAngle(double x[], double y[], int n);
109 
112  OPENSWATHALGO_DLLAPI XCorrArrayType calcxcorr_legacy_mquest_(std::vector<double>& data1,
113  std::vector<double>& data2, bool normalize);
114 
117  OPENSWATHALGO_DLLAPI XCorrArrayType normalizedCrossCorrelation(std::vector<double>& data1,
118  std::vector<double>& data2, const int& maxdelay, const int& lag);
119 
121  OPENSWATHALGO_DLLAPI XCorrArrayType calculateCrossCorrelation(const std::vector<double>& data1,
122  const std::vector<double>& data2, const int& maxdelay, const int& lag);
123 
125  OPENSWATHALGO_DLLAPI XCorrArrayType::const_iterator xcorrArrayGetMaxPeak(const XCorrArrayType & array);
126 
128  OPENSWATHALGO_DLLAPI void standardize_data(std::vector<double>& data);
129 
131  OPENSWATHALGO_DLLAPI void normalize_sum(double x[], unsigned int n);
133 
134  }
135 }
136 
std::vector< XCorrEntry >::const_iterator const_iterator
Definition: Scoring.h:66
OPENSWATHALGO_DLLAPI XCorrArrayType calculateCrossCorrelation(const std::vector< double > &data1, const std::vector< double > &data2, const int &maxdelay, const int &lag)
Calculate crosscorrelation on std::vector data without normalization.
std::vector< XCorrEntry >::iterator iterator
Definition: Scoring.h:65
OPENSWATHALGO_DLLAPI XCorrArrayType::const_iterator xcorrArrayGetMaxPeak(const XCorrArrayType &array)
Find best peak in an cross-correlation (highest apex)
std::pair< int, double > XCorrEntry
Cross Correlation array contains (lag,correlation) pairs.
Definition: Scoring.h:58
OPENSWATHALGO_DLLAPI void normalize(const std::vector< double > &intensities, double normalization_factor, std::vector< double > &normalized_intensities)
Normalize intensities in vector by normalization_factor.
OPENSWATHALGO_DLLAPI void standardize_data(std::vector< double > &data)
Standardize a vector (subtract mean, divide by standard deviation)
Definition: Scoring.h:59
OPENSWATHALGO_DLLAPI void normalize_sum(double x[], unsigned int n)
divide each element of x by the sum of the vector
const_iterator end() const
Definition: Scoring.h:71
iterator begin()
Definition: Scoring.h:68
Definition: MRMScoring.h:50
std::vector< XCorrEntry > data
Definition: Scoring.h:62
iterator end()
Definition: Scoring.h:70
OPENSWATHALGO_DLLAPI double RootMeanSquareDeviation(double x[], double y[], int n)
Calculate the RMSD (root means square deviation)
const_iterator begin() const
Definition: Scoring.h:69
OPENSWATHALGO_DLLAPI double NormalizedManhattanDist(double x[], double y[], int n)
Calculate the normalized Manhattan distance between two arrays.
OPENSWATHALGO_DLLAPI double SpectralAngle(double x[], double y[], int n)
Calculate the Spectral angle (acosine of the normalized dotproduct)
OPENSWATHALGO_DLLAPI XCorrArrayType normalizedCrossCorrelation(std::vector< double > &data1, std::vector< double > &data2, const int &maxdelay, const int &lag)
OPENSWATHALGO_DLLAPI XCorrArrayType calcxcorr_legacy_mquest_(std::vector< double > &data1, std::vector< double > &data2, bool normalize)

OpenMS / TOPP release 2.3.0 Documentation generated on Wed Apr 18 2018 19:29:08 using doxygen 1.8.14