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/* BEGIN software license |
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* |
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* MsXpertSuite - mass spectrometry software suite |
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* ----------------------------------------------- |
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* Copyright(C) 2009,...,2018 Filippo Rusconi |
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* |
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* http://www.msxpertsuite.org |
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* |
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* This file is part of the MsXpertSuite project. |
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* |
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* The MsXpertSuite project is the successor of the massXpert project. This |
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* project now includes various independent modules: |
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* |
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* - massXpert, model polymer chemistries and simulate mass spectrometric data; |
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* - mineXpert, a powerful TIC chromatogram/mass spectrum viewer/miner; |
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* |
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* This program is free software: you can redistribute it and/or modify |
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* it under the terms of the GNU General Public License as published by |
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* the Free Software Foundation, either version 3 of the License, or |
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* (at your option) any later version. |
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* |
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* This program 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 |
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* GNU General Public License for more details. |
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* |
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* You should have received a copy of the GNU General Public License |
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* along with this program. If not, see <http://www.gnu.org/licenses/>. |
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* |
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* END software license |
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*/ |
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/////////////////////// Local includes |
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#include "FragRule.hpp" |
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#include "PolChemDef.hpp" |
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namespace MsXpS |
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{ |
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namespace libXpertMass |
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{ |
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/*! |
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\class MsXpS::libXpertMass::FragRule |
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\inmodule libXpertMass |
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\ingroup PolChemDefGasPhaseChemicalReactions |
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\inheaderfile FragRule.hpp |
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\brief The FragRule class provides a model for specifying gas phase |
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fragmentation rules for refining fragmentation specifications (\l FragSpec) |
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of \l{Oligomer} \l{Sequence}s. |
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Fragmentation rules characterize in more detail the chemical reaction that |
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governs the fragmentation of the polymer in the gas-phase. The rule is a |
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conditional rule. Its logic is based on the presence of specified monomers |
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right at the place of the fragmentation and before or after that precise |
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location. |
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In saccharide chemistry, fragmentations are a very complex topic. This is |
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because a given monomer will fragment according to a given chemistry if it is |
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preceded in the sequence by a monomer of a given identity and according to |
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another chemistry if its direct environment is different. |
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This paradigm is implemented using a sequence environment logic based on |
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conditions that can be formulated thanks to three monomer codes: |
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\list |
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\li The monomer at which the fragmentation takes place(current code); |
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\li The monomer preceeding the current code (previous code); |
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\li The monomer following the current code (following code); |
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\endlist |
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The use of these codes is typically according to this logic: |
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\e{If current monomer is Glu and that previous monomer is Gly and |
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following monomer is Arg, then fragmentation should occur according |
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to this formula : "-H2O"}. |
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\sa FragSpec |
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*/ |
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/*! |
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\variable MsXpS::libXpertMass::FragRule::m_prevCode |
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\brief The \l Monomer code located before the actual fragmentation site. |
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*/ |
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/*! |
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\variable MsXpS::libXpertMass::FragRule::m_currCode |
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\brief The \l Monomer code at the actual fragmentation site. |
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*/ |
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/*! |
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\variable MsXpS::libXpertMass::FragRule::m_nextCode |
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\brief The \l Monomer code located after the actual fragmentation site. |
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*/ |
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/*! |
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\variable MsXpS::libXpertMass::FragRule::m_comment |
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\brief A comment associated to the FragRule. |
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*/ |
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/*! |
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\brief Constructs a fragmentation rule. |
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\a pol_chem_def_csp Polymer chemistry definition. Cannot be nullptr. |
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\a name Name. Cannot be empty. |
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\a prevCode Previous monomer code. Defaults to the null string. |
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\a currCode Current monomer code. Defaults to the null string. |
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\a nextCode Next monomer code. Defaults to the null string. |
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\a formula Formula. Defaults to the null string. |
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\a comment Comment. Defaults to the null string. |
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*/ |
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✗ |
FragRule::FragRule(PolChemDefCstSPtr pol_chem_def_csp, |
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QString name, |
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QString prevCode, |
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QString currCode, |
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QString nextCode, |
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QString formula, |
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const QString &comment) |
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: PolChemDefEntity(pol_chem_def_csp, name), |
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Formula(formula), |
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m_prevCode(prevCode), |
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m_currCode(currCode), |
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m_nextCode(nextCode), |
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m_comment(comment) |
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{ |
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} |
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/*! |
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\brief Constructs a FragRule instance as a copy of \a other. |
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*/ |
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FragRule::FragRule(const FragRule &other) |
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: PolChemDefEntity(other), |
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Formula(other), |
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m_prevCode(other.m_prevCode), |
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m_currCode(other.m_currCode), |
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m_nextCode(other.m_nextCode), |
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m_comment(other.m_comment) |
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{ |
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} |
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/*! |
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\brief Destructs the fragmentation rule. |
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*/ |
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FragRule::~FragRule() |
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{ |
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} |
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/*! |
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\brief Assigns \a other to this FragRule instance. |
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Returns a reference to this fragmentation rule. |
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*/ |
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FragRule & |
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FragRule::operator=(const FragRule &other) |
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{ |
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if(&other == this) |
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return *this; |
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PolChemDefEntity::operator=(other); |
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Formula::operator=(other); |
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m_prevCode = other.m_prevCode; |
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m_currCode = other.m_currCode; |
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m_nextCode = other.m_nextCode; |
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m_comment = other.m_comment; |
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return *this; |
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} |
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/*! |
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\brief Returns true if \c this and \a other are identical. |
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*/ |
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bool |
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FragRule::operator==(const FragRule &other) const |
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{ |
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if(&other == this) |
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return true; |
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if(m_prevCode != other.m_prevCode) |
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return false; |
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if(m_currCode != other.m_currCode) |
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return false; |
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if(m_nextCode != other.m_nextCode) |
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return false; |
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if(m_comment != other.m_comment) |
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return false; |
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return true; |
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} |
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/*! |
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\brief Returns true if \c this and \a other are different. |
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*/ |
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bool |
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FragRule::operator!=(const FragRule &other) const |
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{ |
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if(&other == this) |
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return false; |
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return !operator==(other); |
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} |
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/*! |
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\brief Sets the previous monomer \a code. |
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*/ |
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void |
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FragRule::setPrevCode(const QString &code) |
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{ |
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m_prevCode = code; |
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} |
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/*! |
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\brief Returns the previous monomer code. |
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*/ |
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QString |
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FragRule::prevCode() const |
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{ |
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return m_prevCode; |
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} |
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/*! |
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\brief Sets the current monomer \a code. |
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*/ |
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void |
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FragRule::setCurrCode(const QString &code) |
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{ |
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m_currCode = code; |
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} |
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/*! |
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\brief Returns the current monomer code. |
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*/ |
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QString |
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FragRule::currCode() const |
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{ |
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return m_currCode; |
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} |
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/*! |
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\brief Sets the next monomer \a code. |
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*/ |
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void |
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FragRule::setNextCode(const QString &code) |
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{ |
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m_nextCode = code; |
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} |
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/*! |
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\brief Returns the next monomer code. |
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*/ |
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QString |
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FragRule::nextCode() const |
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{ |
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return m_nextCode; |
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} |
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/*! |
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\brief Sets the \a comment. |
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*/ |
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void |
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FragRule::setComment(const QString &comment) |
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{ |
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m_comment = comment; |
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} |
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/*! |
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\brief Returns the comment. |
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*/ |
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QString |
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FragRule::comment() const |
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{ |
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return m_comment; |
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} |
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/*! |
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\brief Returns the \l Formula as a string. |
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*/ |
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QString |
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FragRule::formula() const |
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{ |
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return Formula::toString(); |
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} |
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/*! |
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\brief Searches by \a name a FragRule in \a frag_rule_list. |
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If a FragRule instance is found and \a other is non-nullptr, the found |
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fragmentation rule's data are copied into \a other. |
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Returns the index of the found FragRule or -1 if none is found or if \a name |
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is empty. |
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*/ |
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int |
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FragRule::isNameInList(const QString &name, |
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const QList<FragRule *> &frag_rule_list, |
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FragRule *other) |
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{ |
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FragRule *fragRule = 0; |
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if(name.isEmpty()) |
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return -1; |
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for(int iter = 0; iter < frag_rule_list.size(); ++iter) |
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{ |
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fragRule = frag_rule_list.at(iter); |
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Q_ASSERT(fragRule); |
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if(fragRule->m_name == name) |
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{ |
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if(other) |
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*other = *fragRule; |
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return iter; |
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} |
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} |
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return -1; |
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} |
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/*! |
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\brief Validates the FragRule. |
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The validation involves checking that: |
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\list |
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\li The name is not empty. |
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\li The previous code is valid if non empty. |
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\li The current code is valid if non empty. |
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\li The next code is valid if non empty. |
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\endlist |
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Returns true upon success, false otherwise. |
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*/ |
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bool |
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FragRule::validate() |
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{ |
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const QList<Monomer *> &monomerRefList = mcsp_polChemDef->monomerList(); |
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if(m_name.isEmpty()) |
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return false; |
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if(!m_prevCode.isEmpty()) |
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if(Monomer::isCodeInList(m_prevCode, monomerRefList) == -1) |
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return false; |
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if(!m_currCode.isEmpty()) |
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if(Monomer::isCodeInList(m_currCode, monomerRefList) == -1) |
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return false; |
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if(!m_nextCode.isEmpty()) |
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if(Monomer::isCodeInList(m_nextCode, monomerRefList) == -1) |
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return false; |
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IsotopicDataCstSPtr isotopic_data_csp = |
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✗ |
mcsp_polChemDef->getIsotopicDataCstSPtr(); |
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return Formula::validate(isotopic_data_csp); |
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return true; |
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✗ |
} |
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/*! |
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\brief Parses the FragRule XML \a element. |
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Upon parsing and validation of the parsed data, the member data are updated, |
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thus essentially initializing this FragRule instance. |
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Returns true if parsing and formula validation were successful, false otherwise. |
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*/ |
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bool |
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✗ |
FragRule::renderXmlFgrElement(const QDomElement &element) |
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{ |
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✗ |
QDomElement child; |
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✗ |
bool prevSet = false; |
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✗ |
bool currSet = false; |
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✗ |
bool nextSet = false; |
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✗ |
bool commentSet = false; |
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|
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/* The xml node we are in is structured this way: |
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* |
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* <fgr> |
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* <name>one_rule</name> |
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* <formula>+H2O</formula> |
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* <prev-mnm-code>M</prev-mnm-code> |
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* <this-mnm-code>Y</this-mnm-code> |
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* <next-mnm-code>T</next-mnm-code> |
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* <comment>opt_comment</comment> |
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* </fgr> |
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* |
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* And the element parameter points to the |
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* |
426 |
|
|
* <fgr> element tag: |
427 |
|
|
* ^ |
428 |
|
|
* | |
429 |
|
|
* +----- here we are right now. |
430 |
|
|
* |
431 |
|
|
* Which means that element.tagName() == "fgr" and that |
432 |
|
|
* we'll have to go one step down to the first child of the |
433 |
|
|
* current node in order to get to the <name> element. |
434 |
|
|
* |
435 |
|
|
* The DTD: |
436 |
|
|
* <!ELEMENT fgr(name,formula,prev-mnm-code?, |
437 |
|
|
* this-mnm-code?,next-mnm-code?,comment?)> |
438 |
|
|
*/ |
439 |
|
|
|
440 |
|
✗ |
if(element.tagName() != "fgr") |
441 |
|
✗ |
return false; |
442 |
|
|
|
443 |
|
✗ |
child = element.firstChildElement(); |
444 |
|
|
|
445 |
|
✗ |
if(child.isNull() || child.tagName() != "name") |
446 |
|
✗ |
return false; |
447 |
|
|
|
448 |
|
✗ |
m_name = child.text(); |
449 |
|
|
|
450 |
|
✗ |
child = child.nextSiblingElement(); |
451 |
|
|
|
452 |
|
✗ |
if(child.isNull() || child.tagName() != "formula") |
453 |
|
✗ |
return false; |
454 |
|
|
|
455 |
|
✗ |
if(!Formula::renderXmlFormulaElement(child)) |
456 |
|
✗ |
return false; |
457 |
|
|
|
458 |
|
|
// Since the following items are not obligatory, we have to while() |
459 |
|
|
// until we have no more items... |
460 |
|
|
|
461 |
|
✗ |
child = child.nextSiblingElement(); |
462 |
|
|
|
463 |
|
✗ |
while(!child.isNull()) |
464 |
|
|
{ |
465 |
|
✗ |
if(child.tagName() == "prev-mnm-code") |
466 |
|
|
{ |
467 |
|
✗ |
if(prevSet) |
468 |
|
✗ |
return false; |
469 |
|
|
else |
470 |
|
|
{ |
471 |
|
✗ |
m_prevCode = child.text(); |
472 |
|
✗ |
prevSet = true; |
473 |
|
|
} |
474 |
|
|
} |
475 |
|
✗ |
else if(child.tagName() == "curr-mnm-code") |
476 |
|
|
{ |
477 |
|
✗ |
if(currSet) |
478 |
|
✗ |
return false; |
479 |
|
|
else |
480 |
|
|
{ |
481 |
|
✗ |
m_currCode = child.text(); |
482 |
|
✗ |
currSet = true; |
483 |
|
|
} |
484 |
|
|
} |
485 |
|
✗ |
else if(child.tagName() == "next-mnm-code") |
486 |
|
|
{ |
487 |
|
✗ |
if(nextSet) |
488 |
|
✗ |
return false; |
489 |
|
|
else |
490 |
|
|
{ |
491 |
|
✗ |
m_nextCode = child.text(); |
492 |
|
✗ |
nextSet = true; |
493 |
|
|
} |
494 |
|
|
} |
495 |
|
✗ |
else if(child.tagName() == "comment") |
496 |
|
|
{ |
497 |
|
✗ |
if(commentSet) |
498 |
|
✗ |
return false; |
499 |
|
|
else |
500 |
|
|
{ |
501 |
|
✗ |
m_comment = child.text(); |
502 |
|
✗ |
commentSet = true; |
503 |
|
|
} |
504 |
|
|
} |
505 |
|
|
|
506 |
|
✗ |
child = child.nextSiblingElement(); |
507 |
|
|
} |
508 |
|
|
|
509 |
|
✗ |
if(!validate()) |
510 |
|
✗ |
return false; |
511 |
|
|
|
512 |
|
✗ |
return true; |
513 |
|
✗ |
} |
514 |
|
|
|
515 |
|
|
|
516 |
|
|
/*! |
517 |
|
|
\brief Formats a string suitable to use as an XML element. |
518 |
|
|
|
519 |
|
|
|
520 |
|
|
The string is suitable to be used as an XML element in a polymer chemistry |
521 |
|
|
definition file. The typical fragmentation rule element that is generated in |
522 |
|
|
this function looks like this: |
523 |
|
|
|
524 |
|
|
\code |
525 |
|
|
<fgr> |
526 |
|
|
<name>a-fgr-2</name> |
527 |
|
|
<formula>+H100</formula> |
528 |
|
|
<prev-mnm-code>F</prev-mnm-code> |
529 |
|
|
<curr-mnm-code>D</curr-mnm-code> |
530 |
|
|
<next-mnm-code>E</next-mnm-code> |
531 |
|
|
<comment>comment here!</comment> |
532 |
|
|
</fgr> |
533 |
|
|
\endcode |
534 |
|
|
|
535 |
|
|
The formatting of the XML element takes into account \a offset and \a |
536 |
|
|
indent by prepending the string with \a offset * \a indent character substring. |
537 |
|
|
|
538 |
|
|
\a indent defaults to two spaces. |
539 |
|
|
|
540 |
|
|
Returns a dynamically allocated string that needs to be freed after use. |
541 |
|
|
*/ |
542 |
|
|
QString * |
543 |
|
✗ |
FragRule::formatXmlFgrElement(int offset, const QString &indent) |
544 |
|
|
{ |
545 |
|
|
|
546 |
|
|
int newOffset; |
547 |
|
✗ |
int iter = 0; |
548 |
|
|
|
549 |
|
✗ |
QString lead(""); |
550 |
|
✗ |
QString *string = new QString(); |
551 |
|
|
|
552 |
|
|
|
553 |
|
|
// Prepare the lead. |
554 |
|
✗ |
newOffset = offset; |
555 |
|
✗ |
while(iter < newOffset) |
556 |
|
|
{ |
557 |
|
✗ |
lead += indent; |
558 |
|
✗ |
++iter; |
559 |
|
|
} |
560 |
|
|
|
561 |
|
✗ |
*string += QString("%1<fgr>\n").arg(lead); |
562 |
|
|
|
563 |
|
|
// Prepare the lead. |
564 |
|
✗ |
++newOffset; |
565 |
|
✗ |
lead.clear(); |
566 |
|
✗ |
iter = 0; |
567 |
|
✗ |
while(iter < newOffset) |
568 |
|
|
{ |
569 |
|
✗ |
lead += indent; |
570 |
|
✗ |
++iter; |
571 |
|
|
} |
572 |
|
|
|
573 |
|
|
// Continue with indented elements. |
574 |
|
|
|
575 |
|
✗ |
*string += QString("%1<name>%2</name>\n").arg(lead).arg(m_name); |
576 |
|
|
|
577 |
|
✗ |
*string += QString("%1<formula>%2</formula>\n").arg(lead).arg(m_formula); |
578 |
|
|
|
579 |
|
✗ |
if(!m_prevCode.isEmpty()) |
580 |
|
✗ |
*string += QString("%1<prev-mnm-code>%2</prev-mnm-code>\n") |
581 |
|
✗ |
.arg(lead) |
582 |
|
✗ |
.arg(m_prevCode); |
583 |
|
|
|
584 |
|
✗ |
if(!m_currCode.isEmpty()) |
585 |
|
✗ |
*string += QString("%1<curr-mnm-code>%2</curr-mnm-code>\n") |
586 |
|
✗ |
.arg(lead) |
587 |
|
✗ |
.arg(m_currCode); |
588 |
|
|
|
589 |
|
✗ |
if(!m_nextCode.isEmpty()) |
590 |
|
✗ |
*string += QString("%1<next-mnm-code>%2</next-mnm-code>\n") |
591 |
|
✗ |
.arg(lead) |
592 |
|
✗ |
.arg(m_nextCode); |
593 |
|
|
|
594 |
|
✗ |
if(!m_comment.isEmpty()) |
595 |
|
✗ |
*string += QString("%1<comment>%2</comment>\n").arg(lead).arg(m_comment); |
596 |
|
|
|
597 |
|
|
// Prepare the lead. |
598 |
|
✗ |
--newOffset; |
599 |
|
✗ |
lead.clear(); |
600 |
|
✗ |
iter = 0; |
601 |
|
✗ |
while(iter < newOffset) |
602 |
|
|
{ |
603 |
|
✗ |
lead += indent; |
604 |
|
✗ |
++iter; |
605 |
|
|
} |
606 |
|
|
|
607 |
|
✗ |
*string += QString("%1</fgr>\n").arg(lead); |
608 |
|
|
|
609 |
|
|
|
610 |
|
✗ |
return string; |
611 |
|
✗ |
} |
612 |
|
|
|
613 |
|
|
} // namespace libXpertMass |
614 |
|
|
|
615 |
|
|
} // namespace MsXpS |
616 |
|
|
|