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/* massXpert - the true massist's program.
--------------------------------------
Copyright(C) 2006,2007 Filippo Rusconi
http://www.massxpert.org/massXpert
This file is part of the massXpert project.
The massxpert project is the successor to the "GNU polyxmass"
project that is an official GNU project package(see
www.gnu.org). The massXpert project is not endorsed by the GNU
project, although it is released ---in its entirety--- under the
GNU General Public License. A huge part of the code in massXpert
is actually a C++ rewrite of code in GNU polyxmass. As such
massXpert was started at the Centre National de la Recherche
Scientifique(FRANCE), that granted me the formal authorization to
publish it under this Free Software License.
This software is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public
License version 3, as published by the Free Software Foundation.
This software is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
General Public License for more details.
You should have received a copy of the GNU General Public License
along with this software; if not, write to the
Free Software Foundation, Inc.,
51 Franklin St, Fifth Floor, Boston, MA 02110-1301, USA.
*/
/////////////////////// Local includes
#include "oligomerList.hpp"
#include "polymer.hpp"
namespace massXpert
{
OligomerList::OligomerList(QString name,
Polymer *polymer,
MassType massType)
: m_name(name), mp_polymer(polymer), m_massType(massType)
{
}
OligomerList::OligomerList(const OligomerList *other)
: QList<Oligomer*>(*other),
m_name(other->m_name),
m_comment(other->m_comment),
mp_polymer(other->mp_polymer),
m_massType(other->m_massType)
{
// And now copy all the items from other in here:
for (int iter = 0; iter < other->size(); ++iter)
append(new Oligomer(*other->at(iter)));
}
OligomerList::~OligomerList()
{
// qDebug() << __FILE__ << __LINE__
// << "Deleting all the oligomers in the list";
qDeleteAll(begin(), end());
clear();
}
//! Sets the name.
/*! \param name new name.
*/
void
OligomerList::setName(QString name)
{
if (!name.isEmpty())
m_name = name;
}
QString
OligomerList::name()
{
return m_name;
}
//! Sets the comment.
/*! \param comment new comment.
*/
void
OligomerList::setComment(QString comment)
{
if (!comment.isEmpty())
m_comment = comment;
}
const QString &
OligomerList::comment() const
{
return m_comment;
}
const Polymer *
OligomerList::polymer() const
{
return mp_polymer;
}
void
OligomerList::setMassType(MassType massType)
{
m_massType = massType;
}
const MassType
OligomerList::massType() const
{
return m_massType;
}
Oligomer *
OligomerList::findOligomerEncompassing(int index, int *listIndex)
{
// Is there any oligomer that emcompasses the index ? If so return
// its pointer. Start searching in the list at index *listIndex if
// parameter non-0.
int iter = 0;
if (listIndex)
{
if(*listIndex >= size())
return 0;
if(*listIndex < 0)
return 0;
iter = *listIndex;
}
for (; iter < size(); ++iter)
{
Oligomer *oligomer = at(iter);
if(oligomer->encompasses(index))
{
if (listIndex)
*listIndex = iter;
return oligomer;
}
}
return 0;
}
Oligomer *
OligomerList::findOligomerEncompassing(const Monomer *monomer, int *listIndex)
{
// Is there any oligomer that emcompasses the monomer ? If so return
// its pointer. Start searching in the list at index *listIndex if
// parameter non-0.
Q_ASSERT(monomer);
int iter = 0;
if (listIndex)
{
if(*listIndex >= size())
return 0;
if(*listIndex < 0)
return 0;
iter = *listIndex;
}
for (; iter < size(); ++iter)
{
Oligomer *oligomer = at(iter);
if(oligomer->encompasses(monomer))
{
if (listIndex)
*listIndex = iter;
return oligomer;
}
}
return 0;
}
QString *
OligomerList::makeMassText(MassType massType, QLocale locale)
{
QString *text = new QString();
MassType localMassType = MXT_MASS_NONE;
if (massType == MXT_MASS_BOTH)
{
delete text;
return 0;
}
if (massType & MXT_MASS_NONE)
localMassType = m_massType;
else
localMassType = massType;
for (int iter = 0; iter < size(); ++iter)
{
double value = 0;
if(localMassType & MXT_MASS_MONO)
value = at(iter)->mono();
else
value = at(iter)->avg();
QString mass = locale.toString(value, 'f', MXP_OLIGOMER_DEC_PLACES);
text->append(mass + "\n");
}
return text;
}
bool
OligomerList::lessThanMono(const Oligomer *o1,
const Oligomer *o2)
{
qDebug() << "o1 is:" << o1 << "o2 is:" << o2;
return true;
}
bool
OligomerList::lessThanAvg(const Oligomer *o1,
const Oligomer *o2)
{
qDebug() << "o1 is:" << o1 << "o2 is:" << o2;
return true;
}
void
OligomerList::sortAscending()
{
// We only can sort if this instance knows which mass type it should
// handle, and that cannot be anything other than MXT_MASS_MONO or
// MXT_MASS_AVG.
if (m_massType == MXT_MASS_BOTH || m_massType & MXT_MASS_NONE)
{
qDebug() << "Could not sort the oligomer list: "
"m_massType is not correct";
return;
}
if (m_massType == MXT_MASS_MONO)
qSort(begin(), end(), OligomerList::lessThanMono);
else
qSort(begin(), end(), OligomerList::lessThanAvg);
}
} // namespace massXpert
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