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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: Sandro Andreotti $
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@brief run with CompNovoIonScoring
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@htmlinclude OpenMS_CompNovoIonScoring.parameters
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@ingroup Analysis_DeNovo
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class OPENMS_DLLAPI CompNovoIonScoring : public CompNovoIonScoringBase
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typedef CompNovoIonScoringBase::IsotopeType IsotopeType;
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typedef CompNovoIonScoringBase::IonScore IonScore;
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/** @name constructors and destructors
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/// default constructor
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CompNovoIonScoring(const CompNovoIonScoring& source);
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virtual ~CompNovoIonScoring();
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/// assignment operator
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CompNovoIonScoring& operator = (const CompNovoIonScoring& source);
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void scoreSpectra(Map<DoubleReal, IonScore>& CID_ion_scores, PeakSpectrum& CID_spec, PeakSpectrum& ETD_spec, DoubleReal precursor_weight, Size charge);
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void scoreETDFeatures_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore>& CID_nodes, const PeakSpectrum& CID_orig_spec, const PeakSpectrum& ETD_orig_spec);
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void scoreWitnessSet_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore>& CID_nodes, const PeakSpectrum& CID_orig_spec);
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@brief run with CompNovoIonScoring
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@htmlinclude OpenMS_CompNovoIonScoring.parameters
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@ingroup Analysis_DeNovo
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class OPENMS_DLLAPI CompNovoIonScoring :
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public CompNovoIonScoringBase
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typedef CompNovoIonScoringBase::IsotopeType IsotopeType;
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typedef CompNovoIonScoringBase::IonScore IonScore;
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/** @name constructors and destructors
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/// default constructor
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CompNovoIonScoring(const CompNovoIonScoring & source);
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virtual ~CompNovoIonScoring();
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/// assignment operator
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CompNovoIonScoring & operator=(const CompNovoIonScoring & source);
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void scoreSpectra(Map<DoubleReal, IonScore> & CID_ion_scores, PeakSpectrum & CID_spec, PeakSpectrum & ETD_spec, DoubleReal precursor_weight, Size charge);
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void scoreETDFeatures_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore> & CID_nodes, const PeakSpectrum & CID_orig_spec, const PeakSpectrum & ETD_orig_spec);
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void scoreWitnessSet_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore> & CID_nodes, const PeakSpectrum & CID_orig_spec);