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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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// 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: Andreas Bertsch $
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@brief IsotopeMarker marks peak pairs which could represent an ion and its isotope
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@todo implement a real isotope marking here with isotopedistributions and fitting (Andreas)
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@htmlinclude OpenMS_IsotopeMarker.parameters
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@brief IsotopeMarker marks peak pairs which could represent an ion and its isotope
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@todo implement a real isotope marking here with isotopedistributions and fitting (Andreas)
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@htmlinclude OpenMS_IsotopeMarker.parameters
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class OPENMS_DLLAPI IsotopeMarker
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class OPENMS_DLLAPI IsotopeMarker :
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// @name Constructors and Destructors
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// @name Constructors and Destructors
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/// default constructor
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/// copy constructor
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IsotopeMarker(const IsotopeMarker& source);
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IsotopeMarker(const IsotopeMarker & source);
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virtual ~IsotopeMarker();
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/// assignment operator
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IsotopeMarker& operator=(const IsotopeMarker& source);
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static PeakMarker* create() { return new IsotopeMarker();}
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template <typename SpectrumType> void apply(std::map<double, bool>& marked, SpectrumType& spectrum)
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double mzvariation = (double)param_.getValue("mz_variation");
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double invariation = (double)param_.getValue("in_variation");
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Size marks = param_.getValue("marks");
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spectrum.sortByPosition();
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std::map<double, Size> isotopemarks ; // possible isotopes
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for (Size i = 0; i < spectrum.size(); ++i)
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double mz = spectrum[i].getPosition()[0];
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double intensity = spectrum[i].getIntensity();
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//std::vector<std::pair<double, double> > isotopes = SpectrumGenerator::instance()->isotopepeaks(mz, intensity);
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IsotopeDistribution id;
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id.estimateFromPeptideWeight(mz);
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while (j < spectrum.size() && spectrum[j].getPosition()[0] <= mz + 3 + mzvariation)
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double curmz = spectrum[j].getPosition()[0];
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double curIntensity = spectrum[j].getIntensity();
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UInt iso = (UInt)(curmz - mz + 0.499999);
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if (iso > 0 && curmz - mz - iso > mzvariation)
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if (std::fabs(id.begin()->second * intensity - curIntensity) < invariation * id.begin()->second * intensity)
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isotopemarks[curmz]++;
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for (std::map<double, Size>::const_iterator cmit = isotopemarks.begin(); cmit != isotopemarks.end(); ++cmit)
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if (cmit->second >= marks)
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marked.insert(std::make_pair<double, bool>(cmit->first, true));
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static const String getProductName()
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return "IsotopeMarker";
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IsotopeMarker & operator=(const IsotopeMarker & source);
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static PeakMarker * create() { return new IsotopeMarker(); }
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template <typename SpectrumType>
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void apply(std::map<double, bool> & marked, SpectrumType & spectrum)
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double mzvariation = (double)param_.getValue("mz_variation");
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double invariation = (double)param_.getValue("in_variation");
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Size marks = param_.getValue("marks");
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spectrum.sortByPosition();
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std::map<double, Size> isotopemarks; // possible isotopes
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for (Size i = 0; i < spectrum.size(); ++i)
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double mz = spectrum[i].getPosition()[0];
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double intensity = spectrum[i].getIntensity();
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//std::vector<std::pair<double, double> > isotopes = SpectrumGenerator::instance()->isotopepeaks(mz, intensity);
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IsotopeDistribution id;
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id.estimateFromPeptideWeight(mz);
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while (j < spectrum.size() && spectrum[j].getPosition()[0] <= mz + 3 + mzvariation)
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double curmz = spectrum[j].getPosition()[0];
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double curIntensity = spectrum[j].getIntensity();
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UInt iso = (UInt)(curmz - mz + 0.499999);
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if (iso > 0 && curmz - mz - iso > mzvariation)
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if (std::fabs(id.begin()->second * intensity - curIntensity) < invariation * id.begin()->second * intensity)
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isotopemarks[curmz]++;
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for (std::map<double, Size>::const_iterator cmit = isotopemarks.begin(); cmit != isotopemarks.end(); ++cmit)
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if (cmit->second >= marks)
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marked.insert(std::pair<double, bool>(cmit->first, true));
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static const String getProductName()
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return "IsotopeMarker";