Isotope Class

Member Function Documentation

Isotope::Isotope(int id, QString element, QString symbol, int atomicNo, double mass, int massNo, int extraNeutrons, double probability, double lnProbability, bool radioactive)

Constructs the Isotope with all the required arguments.

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

id MsXpS::libXpertMass::Isotope::m_id

element MsXpS::libXpertMass::Isotope::m_element

symbol MsXpS::libXpertMass::Isotope::m_symbol

atomicNo MsXpS::libXpertMass::Isotope::m_atomicNo

mass MsXpS::libXpertMass::Isotope::m_mass

massNo MsXpS::libXpertMass::Isotope::m_massNo

extraNeutrons MsXpS::libXpertMass::Isotope::m_extraNeutrons

probability MsXpS::libXpertMass::Isotope::m_probability

lnProbability MsXpS::libXpertMass::Isotope::m_lnProbability

radioactive MsXpS::libXpertMass::Isotope::m_radioactive

Isotope::Isotope(const QString &text)

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

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

See also Isotope::initialize() and Isotope::toString().

Isotope::Isotope(const Isotope &other)

Constructs the Isotope as a copy of other.

[virtual noexcept] Isotope::~Isotope()

Destructs the Isotope.

int Isotope::getAtomicNo() const

Returns the atomic number of the isotope.

See also setAtomicNo().

QString Isotope::getElement() const

Returns the element of the isotope.

See also setElement().

int Isotope::getExtraNeutrons() const

Returns the extra neutrons of the isotope.

See also setExtraNeutrons().

int Isotope::getId() const

Returns the id of the isotope.

See also setId().

double Isotope::getLnProbability() const

Returns the ln(probability) of the isotope.

See also setLnProbability().

double Isotope::getMass() const

Returns the mass of the isotope.

See also setMass().

int Isotope::getMassNo() const

Returns the mass number of the isotope.

See also setMassNo().

double Isotope::getProbability() const

Returns the probability (the abundance) of the isotope.

See also setProbability().

bool Isotope::getRadioactive() const

Returns true if the isotope is radioactive, false otherwise.

See also setRadioactive().

QString Isotope::getSymbol() const

Returns the symbol of the isotope.

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. The code is similar to:

m_radioactive =
  string_list[static_cast<int>(IsotopeFields::RADIOACTIVE)].toInt(&ok);

if(!ok)
  {
    qDebug() << "Failed to extract the isotope radioactive.";
    return false;
  }

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

See also Isotope::Isotope(const QString &text).

void Isotope::setAtomicNo(int atomic_number)

Sets the the atomic number of the isotope to atomic_number.

See also getAtomicNo().

void Isotope::setElement(const QString &element)

Sets the element of the isotope to element.

See also getElement().

void Isotope::setExtraNeutrons(int extra_neutrons)

Sets the extra neutrons of the isotope to extra_neutrons.

See also getExtraNeutrons().

void Isotope::setId(int id)

Sets the id of the isotope to id.

See also getId().

void Isotope::setLnProbability(double ln_probability)

Sets the ln(probability) of the isotope to ln_probability.

See also getLnProbability().

void Isotope::setMass(double mass)

Sets the the mass of the isotope to mass.

See also getMass().

void Isotope::setMassNo(int mass_number)

Sets the the mass number of the isotope to mass_number.

See also getMassNo().

void Isotope::setProbability(double probability)

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

See also getProbability().

void Isotope::setRadioactive(bool is_radioactive)

Sets if the isotope is radioactive to is_radioactive.

See also getRadioactive().

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,%5,%6,%7,%8,%9,%10")
.arg(m_id)
.arg(m_element)
.arg(m_symbol)
.arg(m_atomicNo)
.arg(m_mass, 0, 'f', 60)
.arg(m_massNo)
.arg(m_extraNeutrons)
.arg(m_probability, 0, 'f', 60)
.arg(m_lnProbability, 0, 'f', 60)
.arg(m_radioactive ? 1 : 0);

Returns a string.

int Isotope::validate(QString *errors_p = nullptr) const

Validates the isotope.

The symbol, mass and probability member data are scrutinized and if errors are detected an error counter is incremented.

errors_p Pointer to a string where the detected errors (if any) are stored as meaningful strings. If errors_p is nullptr, the errors are not stored.

if(m_symbol.isEmpty())
  {
    ++error_count;
    errors += "The symbol is not set.";
  }

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

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

Tests the inequality between this isotope and other.

Computes the negation of the result obtained by calling operator==().

Returns true if at lease one difference has been encountered and false otherwise.

See also operator==().

[virtual] Isotope &Isotope::operator=(const Isotope &other)

Assigns to this isotope the other isotope's member data.

Each member datum in other is copied to this isotope.

Returns a reference to this isotope.

bool Isotope::operator==(const 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!=().