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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: Clemens Groepl $
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Peak widening is achieved by either a Gaussian or Lorentzian shape.
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@htmlinclude OpenMS_IsotopeModel.parameters
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class OPENMS_DLLAPI IsotopeModel
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: public InterpolationModel
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@htmlinclude OpenMS_IsotopeModel.parameters
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class OPENMS_DLLAPI IsotopeModel :
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public InterpolationModel
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typedef InterpolationModel::CoordinateType CoordinateType;
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typedef InterpolationModel::CoordinateType IntensityType;
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typedef InterpolationModel::CoordinateType CoordinateType;
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typedef InterpolationModel::CoordinateType IntensityType;
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enum Averagines{C=0,H,N,O,S,AVERAGINE_NUM};
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enum Averagines {C = 0, H, N, O, S, AVERAGINE_NUM};
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/// Default constructor
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/// copy constructor
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IsotopeModel(const IsotopeModel& source);
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IsotopeModel(const IsotopeModel & source);
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virtual ~IsotopeModel();
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/// assignment operator
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virtual IsotopeModel& operator = (const IsotopeModel& source);
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/// create new IsotopeModel object (needed by Factory)
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static BaseModel<1>* create()
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virtual IsotopeModel & operator=(const IsotopeModel & source);
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/// create new IsotopeModel object (needed by Factory)
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static BaseModel<1> * create()
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return new IsotopeModel();
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return new IsotopeModel();
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/// name of the model (needed by Factory)
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/// name of the model (needed by Factory)
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static const String getProductName()
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return "IsotopeModel";
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/** @brief set the offset of the model
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The whole model will be shifted to the new offset without being computing all over.
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This leaves a discrepancy which is minor in small shifts (i.e. shifting by one or two
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standard deviations) but can get significant otherwise. In that case use setParameters()
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which enforces a recomputation of the model.
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void setOffset(CoordinateType offset);
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CoordinateType getOffset();
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return "IsotopeModel";
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/** @brief set the offset of the model
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The whole model will be shifted to the new offset without being computing all over.
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This leaves a discrepancy which is minor in small shifts (i.e. shifting by one or two
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standard deviations) but can get significant otherwise. In that case use setParameters()
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which enforces a recomputation of the model.
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void setOffset(CoordinateType offset);
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CoordinateType getOffset();
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/// return the Averagine peptide formula (mass calculated from mean mass and charge -- use .setParameters() to set them)
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EmpiricalFormula getFormula();
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/// set sample/supporting points of interpolation
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void setSamples(const EmpiricalFormula& formula);
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/** @brief get the center of the Isotope model
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This is a m/z-value not necessarily the monoisotopic mass.
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CoordinateType getCenter() const;
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/// set sample/supporting points of interpolation
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void setSamples(const EmpiricalFormula & formula);
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/** @brief get the center of the Isotope model
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This is a m/z-value not necessarily the monoisotopic mass.
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CoordinateType getCenter() const;
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/** @brief the Isotope distribution (without widening) from the last setSamples() call
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Useful to determine the number of isotopes that the model contains and their position
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const IsotopeDistribution& getIsotopeDistribution() const;
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CoordinateType isotope_stdev_;
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CoordinateType isotope_lorentz_fwhm_;
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CoordinateType mean_;
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CoordinateType monoisotopic_mz_;
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DoubleReal averagine_[AVERAGINE_NUM];
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DoubleReal trim_right_cutoff_;
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DoubleReal isotope_distance_;
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IsotopeDistribution isotope_distribution_;
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void updateMembers_();
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const IsotopeDistribution & getIsotopeDistribution() const;
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CoordinateType isotope_stdev_;
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CoordinateType isotope_lorentz_fwhm_;
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CoordinateType mean_;
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CoordinateType monoisotopic_mz_;
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DoubleReal averagine_[AVERAGINE_NUM];
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DoubleReal trim_right_cutoff_;
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DoubleReal isotope_distance_;
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IsotopeDistribution isotope_distribution_;
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void updateMembers_();