CrossLinker Class

Member Function Documentation

CrossLinker::CrossLinker(PolChemDefCstSPtr pol_chem_def_csp, const QString &name, const QString &formula)

Constructs a CrossLinker instance.

• pol_chem_def_csp: the polymer chemistry definition (PolChemDef).
• name: the name of this CrossLinker.
• formula: the Formula that potentially complements the description of the reaction that is the basis of this CrossLinker (used to initialize the Formula base class).

CrossLinker::CrossLinker(const CrossLinker &other)

Constructs a CrossLinker instance as a copy of other.

[virtual noexcept] CrossLinker::~CrossLinker()

Destructs this CrossLinker instance

[virtual] bool CrossLinker::accountMasses(double *mono = 0, double *avg = 0, int times = 1)

Copies the member masses (Ponderable base class) to mono and avg if these are non-nullptr.

Upon copying, the masses are multiplied by the compounding factor times.

Returns true.

[virtual] bool CrossLinker::accountMasses(Ponderable *ponderable, int times = 1)

Copies the member masses (Ponderable base class) to ponderable.

ponderable cannot be nullptr.

Upon copying, the masses are multiplied by the compounding factor times.

Returns true.

bool CrossLinker::appendModif(Modif *modif)

Adds modif to this CrossLinker instance.

Returns true.

[override virtual] bool CrossLinker::calculateMasses()

Returns true if the mass calculations for this CrossLinker instance are performed without error, false otherwise.

The calculation involved accounting masses for the Modifs (if any) and for the Formula (if non-empty). The member masses (Ponderable base class) are updated.

QString *CrossLinker::formatXmlClkElement(int offset, const QString &indent = QString(" "))

Formats this CrossLinker instance in a heap-allocated string to be used as an XML element in the polymer chemistry definition.

The formatting of the XML element takes into account offset and indent by prepending the string with offset * indent character substring.

indent defaults to two spaces.

Returns a dynamically allocated string that needs to be freed after use.

QString CrossLinker::formula() const

Returns the Formula.

int CrossLinker::hasModif(const QString &modif_name)

Returns true if a Modif instance by modif_name is in the list of Modif instances, false otherwise.

[static] int CrossLinker::isNameInList(const QString &name, const QList<CrossLinker *> &cross_linker_list, CrossLinker *other = 0)

Returns the index of a CrossLinker found in the cross_linker_list list of CrossLinker instances by name name, -1 otherwise.

If other is non-nullptr, the found CrossLinker instance is copied into it.

int CrossLinker::isNameKnown()

Returns true if this CrossLinker instance is found in the member polymer chemistry definition, false otherwise.

const Modif *CrossLinker::modifAt(int index) const

Returns the Modif instance at index.

index cannot be out-of-bounds.

See also setModifAt().

QList<Modif *> &CrossLinker::modifList()

Returns the list of Modif instances.

bool CrossLinker::removeModifAt(int index)

Removes the Modif instance at index.

index cannot be out-of-bounds.

Returns true.

bool CrossLinker::renderXmlClkElement(const QDomElement &element, int version)

Returns true if parsing of XML element, using a versioned function was successful, false otherwise.

The data in element are set to this CrossLinker instance if they validated successfully, thus essentially initializing this CrossLinker instance.

bool CrossLinker::setModifAt(Modif *modif, int index)

Sets the Modif at index index to modif.

index cannot be out-of-bounds.

Returns true.

See also modifAt().

bool CrossLinker::validate()

Returns true if this CrossLinker instance validates successfully, false otherwise.

The validation involves the following:

• The member polymer chemistry definition must exist.
• The name cannot be empty.
• The formula (if not empty) must validate successfully agains the member polymer chemistry definition.
• The list of Modif instances must contain either no or more than two Modif instances. In the latter case, the Modif instances must be found in the member polymer chemistry definition and must validate successfully.

CrossLinker &CrossLinker::operator=(const CrossLinker &other)

Assigns other to this CrossLinker instance.

Returns a reference to this CrossLinker instance.

[virtual] bool CrossLinker::operator==(const CrossLinker &other) const

Returns true if this CrossLinker and other are identical.