| OpenMS 2.5.0

SplineBisection.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 2002-2020.
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 <OpenMS/config.h>
38
39 #include <limits>
40 #include <cmath>
41
42 namespace OpenMS
43 {
50 namespace Math
51 {
52
53 template <class T>
54 void spline_bisection(const T & peak_spline,
55 double const left_neighbor_mz,
56 double const right_neighbor_mz,
57 double & max_peak_mz,
58 double & max_peak_int,
59 double const threshold = 1e-6)
60 {
61 // calculate maximum by evaluating the spline's 1st derivative
62 // (bisection method)
63 double lefthand = left_neighbor_mz;
64 double righthand = right_neighbor_mz;
65
66 bool lefthand_sign = 1;
67 double eps = std::numeric_limits<double>::epsilon();
68
69 // bisection
70 do
71 {
72 double mid = (lefthand + righthand) / 2.0;
73 double midpoint_deriv_val = peak_spline.derivatives(mid, 1);
74
75 // if deriv nearly zero then maximum already found
76 if (!(std::fabs(midpoint_deriv_val) > eps))
77 {
78 break;
79 }
80
81 bool midpoint_sign = (midpoint_deriv_val < 0.0) ? 0 : 1;
82
83 if (lefthand_sign ^ midpoint_sign)
84 {
85 righthand = mid;
86 }
87 else
88 {
89 lefthand = mid;
90 }
91 }
92 while (righthand - lefthand > threshold);
93
94 max_peak_mz = (lefthand + righthand) / 2;
95 max_peak_int = peak_spline.eval(max_peak_mz);
96 }
97
98 }
99 }
OpenMS::Math::spline_bisection
void spline_bisection(const T &peak_spline, double const left_neighbor_mz, double const right_neighbor_mz, double &max_peak_mz, double &max_peak_int, double const threshold=1e-6)
Definition: SplineBisection.h:54
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
Math