MsXpS::libXpertMassCore::Isotope Class

Member Function Documentation

Isotope::Isotope(QObject *parent = nullptr)

Constructs an absolutely empty Isotope.

The Isotope instance is invalid. It can be later intialized with the setter functions or the initialization functions.

See also initialize(const QString &) and initialize(const QString &name, const QString &symbol, double mass, double probability).

Isotope::Isotope(const MsXpS::libXpertMassCore::Isotope *other_p, QObject *parent = nullptr)

Constructs the Isotope as a copy of other_p, setting parent to parent.

Isotope::Isotope(const QString &text, QObject *parent = nullptr)

Isotope::Isotope(const QString &text, QObject *parent)

Constructs this Isotope using all the data in the text string, setting parent to parent.

The string contains all the Isotope data, separated by a comma ',' exactly with the same format as that implemented by Isotope::toString().

See also initialize(const QString &), initialize(const QString &name, const QString &symbol, double mass, double probability), and toString().

Isotope::Isotope(const QString &name, const QString &symbol, double mass, double probability, QObject *parent = nullptr)

Constructs the Isotope with all the required arguments.

The isotope is created as a fully documented instance if all the following parameters are correctly set:

• name (m_name): element's name
• symbol (m_symbol): element's symbol
• mass (m_mass): isotope's mass
• probability (m_probability): isotope's probability, that is abundance

See also initialize(const QString &name, const QString &symbol, double mass, double probability).

Isotope::Isotope(const MsXpS::libXpertMassCore::Isotope &other, QObject *parent = nullptr)

Constructs the Isotope as a copy of other setting parent to parent.

[virtual noexcept] Isotope::~Isotope()

Destructs this Isotope.

void Isotope::clear()

Resets all the member data to default invalid values.

The m_isValid member datum is set to false.

MsXpS::libXpertMassCore::Isotope *Isotope::clone(QObject *parent = nullptr) const

Returns a heap-allocated Isotope as a copy of this Isotope but reparented with parent.

Each member datum in this Isotope is copied the returned Isotope, effectivaly making a copy of this Isotope and returning it after reparenting to parent.

[static] MsXpS::libXpertMassCore::Isotope *Isotope::clone(const MsXpS::libXpertMassCore::Isotope &other, QObject *parent = nullptr)

Returns a heap-allocated Isotope as a copy of other but reparented with parent.

Each member datum in other is copied the returned Isotope, effectivaly making a copy of other and returning it after reparenting to parent.

double Isotope::getMass() const

Returns the isotope's mass.

See also setMass().

QString Isotope::getName() const

Returns the isotope's mass.

See also setName().

double Isotope::getProbability() const

Returns the isotope's probability (the abundance).

See also setProbability().

QString Isotope::getSymbol() const

Returns the isotope's symbol.

See also setSymbol().

bool Isotope::initialize(const QString &text)

Initializes the Isotope using all the data in the text string.

The string passed as argument is QString::simplified() and QString::split() with ',' as the delimiter.

The obtained strings are converted to the corresponding numerical or textual values to initalize all the member data.

Returns true if the string contained valid substrings that successfully initialized the Isotope, false otherwise.

See also Isotope(const QString &text, QObject *parent) and initialize(const QString &name, const QString &symbol, double mass, double probability).

bool Isotope::initialize(const QString &name, const QString &symbol, double mass, double probability)

const QString &symbol, double mass, double probability)

Initializes this Isotope instance using name, symbol, mass and probability.

Returns true if initilization was without error, false otherwise.

See also initialize(const QString &text).

bool Isotope::initializeVersion1(const QString &text)

Initializes the Isotope using all the data in the text string.

The string passed as argument is QString::simplified() and QString::split() with ',' as the delimiter.

The index of the substring in the string list obtained by splitting the initial text at ',' delimiter defines what data element it corresponds to.

The obtained strings are converted to the corresponding numerical or textual values to initalize all the member data.

Returns true if the string contained valid substrings that successfully initialized the Isotope, false otherwise.

See also Isotope(const QString &text, QObject *parent) and initialize(const QString &name, const QString &symbol, double mass, double probability).

bool Isotope::initializeVersion2(const QString &text)

Initializes the Isotope using all the data in the text string.

The string passed as argument is QString::simplified() and QString::split() with ',' as the delimiter.

The index of the substring in the string list obtained by splitting the initial text at ',' delimiter defines what data element it corresponds to.

Returns true if the string contained valid substrings that successfully initialized the Isotope, false otherwise.

See also Isotope(const QString &text, QObject *parent) and initialize(const QString &name, const QString &symbol, double mass, double probability).

bool Isotope::isValid() const

Return the member datum m_isValid.

void Isotope::setMass(double mass)

Sets the the mass of the isotope to mass.

See also getMass().

void Isotope::setName(const QString &name)

Sets the name of the isotope to name.

See also getName().

void Isotope::setProbability(double probability)

Sets the probability (the abundance) of the isotope to probability.

See also getProbability().

void Isotope::setSymbol(const QString &symbol)

Sets the symbol of the isotope to symbol.

See also getSymbol().

QString Isotope::toString() const

Returns a string containing a comma-separated textual representation of all the member data values.

All the member data values are separated using commas ','. Only the values are stored in the string, without naming the variables:

return QString("%1,%2,%3,%4")
.arg(m_name)
.arg(m_symbol)
.arg(m_mass, 0, 'f', 60)
.arg(m_probability, 0, 'f', 60);

bool Isotope::validate(MsXpS::libXpertMassCore::ErrorList *error_list_p)

Validates the isotope.

The element name, symbol, mass and probability member data are scrutinized and if errors are detected descriptive error messages are added to error_list_p.

For example, for symbol:

if(m_symbol.isEmpty())
{
local_text = m_symbol.simplified();
regexp.setPattern("^[A-Z][a-z]*$");

if(!regexp.match(local_text).hasMatch())
{
error_msg = "Failed to validate the element's symbol.";
error_list_p->push_back(error_msg);
qDebug() << error_msg;
}
}

Returns the error count. If no error occurred, the returned value is 0.

bool Isotope::operator!=(const MsXpS::libXpertMassCore::Isotope &other) const

Tests the inequality between this isotope and other.

Returns the negated result of operator==().

See also operator==().

bool Isotope::operator==(const MsXpS::libXpertMassCore::Isotope &other) const

Tests the equality between this isotope and other.

Each member datum in other is compared to this isotope's member datum. If a difference is detected, a counter is incremented.

Returns true if no difference has been encountered (the counter is 0) and false otherwise.

See also operator!=().