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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: Chris Bielow $
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#include <OpenMS/DATASTRUCTURES/String.h>
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#include <OpenMS/CHEMISTRY/EmpiricalFormula.h>
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class OPENMS_DLLAPI Adduct
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class OPENMS_DLLAPI Adduct
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typedef std::vector< Adduct > AdductsType;
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typedef std::vector<Adduct> AdductsType;
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/// C'tor with initial charge
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/// C'tor with initial charge
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Adduct(Int charge);
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/// C'tor for all members
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Adduct(Int charge, Int amount, DoubleReal singleMass, String formula, DoubleReal log_prob, DoubleReal rt_shift, const String label="");
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/// C'tor for all members
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Adduct(Int charge, Int amount, DoubleReal singleMass, String formula, DoubleReal log_prob, DoubleReal rt_shift, const String label = "");
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/// Increase amount of this adduct by factor @param m
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Adduct operator *(const Int m) const;
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/// Increase amount of this adduct by factor @param m
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Adduct operator*(const Int m) const;
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/// Add two adducts amount if they are equal (defined by equal formula)
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Adduct operator +(const Adduct& rhs);
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/// Add other adducts amount to *this (equal formula required!)
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void operator +=(const Adduct& rhs);
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/// Print the contents of an Adduct to a stream.
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friend OPENMS_DLLAPI std::ostream& operator << (std::ostream& os, const Adduct& a);
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friend OPENMS_DLLAPI bool operator==(const Adduct& a, const Adduct& b);
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Adduct operator+(const Adduct & rhs);
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/// Add other adducts amount to *this (equal formula required!)
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void operator+=(const Adduct & rhs);
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/// Print the contents of an Adduct to a stream.
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friend OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const Adduct & a);
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friend OPENMS_DLLAPI bool operator==(const Adduct & a, const Adduct & b);
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const Int& getCharge() const;
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void setCharge(const Int& charge);
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const Int& getAmount() const;
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void setAmount(const Int& amount);
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const DoubleReal& getSingleMass() const;
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void setSingleMass(const DoubleReal& singleMass);
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const DoubleReal& getLogProb() const;
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void setLogProb(const DoubleReal& log_prob);
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const String& getFormula() const;
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void setFormula(const String& formula);
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const DoubleReal& getRTShift() const;
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const String& getLabel() const;
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const Int & getCharge() const;
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void setCharge(const Int & charge);
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const Int & getAmount() const;
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void setAmount(const Int & amount);
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const DoubleReal & getSingleMass() const;
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void setSingleMass(const DoubleReal & singleMass);
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const DoubleReal & getLogProb() const;
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void setLogProb(const DoubleReal & log_prob);
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const String & getFormula() const;
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void setFormula(const String & formula);
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const DoubleReal & getRTShift() const;
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const String & getLabel() const;
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Int charge_; //< usually +1
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Int amount_; //< number of entities
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DoubleReal singleMass_; //< mass of a single entity
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DoubleReal log_prob_; //< log probability of observing a single entity of this adduct
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String formula_; //< chemical formula (parsable by EmpiricalFormula)
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DoubleReal rt_shift_; //< RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
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String label_; //< Label for this adduct (can be used to indicate heavy labels)
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String checkFormula_(const String & formula);
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DoubleReal rt_shift_; //< RT shift induced by a single entity of this adduct (this is for adducts attached prior to ESI, e.g. labeling)
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String label_; //< Label for this adduct (can be used to indicate heavy labels)
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String checkFormula_(const String & formula);
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} // namespace OpenMS