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// -*- mode: C++; tab-width: 2; -*-
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// --------------------------------------------------------------------------
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// OpenMS Mass Spectrometry Framework
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// --------------------------------------------------------------------------
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// Copyright (C) 2003-2011 -- Oliver Kohlbacher, Knut Reinert
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// This library is free software; you can redistribute it and/or
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// modify it under the terms of the GNU Lesser General Public
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// License as published by the Free Software Foundation; either
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// version 2.1 of the License, or (at your option) any later version.
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// This library is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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// Lesser General Public License for more details.
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// You should have received a copy of the GNU Lesser General Public
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// License along with this library; if not, write to the Free Software
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// Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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// --------------------------------------------------------------------------
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// OpenMS -- Open-Source Mass Spectrometry
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// --------------------------------------------------------------------------
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
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// This software is released under a three-clause BSD license:
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above copyright
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// notice, this list of conditions and the following disclaimer in the
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// documentation and/or other materials provided with the distribution.
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// * Neither the name of any author or any participating institution
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// may be used to endorse or promote products derived from this software
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// without specific prior written permission.
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// For a full list of authors, refer to the file AUTHORS.
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// --------------------------------------------------------------------------
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
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// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
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// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
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// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
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// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
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// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
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// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
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// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
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// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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// --------------------------------------------------------------------------
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// $Maintainer: Stephan Aiche $
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DoubleReal theoretical_int;
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///Contained peaks (pair of RT and pointer to peak)
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std::vector<std::pair<DoubleReal, const PeakType*> > peaks;
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std::vector<std::pair<DoubleReal, const PeakType *> > peaks;
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///determines the convex hull of the trace
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ConvexHull2D getConvexhull() const
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ConvexHull2D::PointArrayType hull_points(peaks.size());
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for (Size i=0; i<peaks.size(); ++i)
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for (Size i = 0; i < peaks.size(); ++i)
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hull_points[i][0] = peaks[i].first;
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hull_points[i][1] = peaks[i].second->getMZ();
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hull.addPoints(hull_points);
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hull.addPoints(hull_points);
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bool isValid(DoubleReal seed_mz, DoubleReal trace_tolerance)
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//Abort if too few traces were found
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if (this->size()<2) return false;
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if (this->size() < 2) return false;
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//Abort if the seed was removed
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for (Size j=0; j<this->size(); ++j)
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for (Size j = 0; j < this->size(); ++j)
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if (std::fabs(seed_mz-this->at(j).getAvgMZ())<=trace_tolerance)
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if (std::fabs(seed_mz - this->at(j).getAvgMZ()) <= trace_tolerance)
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if (!this->size())
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throw Exception::Precondition(__FILE__,__LINE__,__PRETTY_FUNCTION__,"There must be at least one trace to determine the theoretical maximum trace!");
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throw Exception::Precondition(__FILE__, __LINE__, __PRETTY_FUNCTION__, "There must be at least one trace to determine the theoretical maximum trace!");
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DoubleReal max_int=this->at(0).theoretical_int;
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for (Size i=1; i<this->size(); ++i)
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DoubleReal max_int = this->at(0).theoretical_int;
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for (Size i = 1; i < this->size(); ++i)
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if (this->at(i).theoretical_int>max_int)
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if (this->at(i).theoretical_int > max_int)
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max_int = this->at(i).theoretical_int;
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@exception Exception::Precondition is thrown if there are no mass traces (not only in debug mode)
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std::pair<DoubleReal,DoubleReal> getRTBounds() const
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std::pair<DoubleReal, DoubleReal> getRTBounds() const
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if (!this->size())
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throw Exception::Precondition(__FILE__,__LINE__,__PRETTY_FUNCTION__,"There must be at least one trace to determine the RT boundaries!");
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throw Exception::Precondition(__FILE__, __LINE__, __PRETTY_FUNCTION__, "There must be at least one trace to determine the RT boundaries!");
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DoubleReal min = std::numeric_limits<DoubleReal>::max();
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DoubleReal max = -std::numeric_limits<DoubleReal>::max();
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//Abort if the seed was removed
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for (Size i=0; i<this->size(); ++i)
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for (Size i = 0; i < this->size(); ++i)
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for (Size j=0; j<this->at(i).peaks.size(); ++j)
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for (Size j = 0; j < this->at(i).peaks.size(); ++j)
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DoubleReal rt = this->at(i).peaks[j].first;
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if (rt>max) max = rt;
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if (rt<min) min = rt;
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if (rt > max) max = rt;
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if (rt < min) min = rt;
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return std::make_pair(min,max);
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return std::make_pair(min, max);
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/// Maximum intensity trace