FragRule Class

Member Function Documentation

FragRule::FragRule(PolChemDefCstSPtr pol_chem_def_csp, QString name, QString prevCode = QString(), QString currCode = QString(), QString nextCode = QString(), QString formula = QString(), const QString &comment = QString())

Constructs a fragmentation rule.

pol_chem_def_csp Polymer chemistry definition. Cannot be nullptr.

name Name. Cannot be empty.

prevCode Previous monomer code. Defaults to the null string.

currCode Current monomer code. Defaults to the null string.

nextCode Next monomer code. Defaults to the null string.

formula Formula. Defaults to the null string.

comment Comment. Defaults to the null string.

FragRule::FragRule(const FragRule &other)

Constructs a FragRule instance as a copy of other.

[virtual noexcept] FragRule::~FragRule()

Destructs the fragmentation rule.

QString FragRule::comment() const

Returns the comment.

See also setComment().

QString FragRule::currCode() const

Returns the current monomer code.

See also setCurrCode().

QString *FragRule::formatXmlFgrElement(int offset, const QString &indent = QString(" "))

Formats a string suitable to use as an XML element.

The string is suitable to be used as an XML element in a polymer chemistry definition file. The typical fragmentation rule element that is generated in this function looks like this:

<fgr>
<name>a-fgr-2</name>
<formula>+H100</formula>
<prev-mnm-code>F</prev-mnm-code>
<curr-mnm-code>D</curr-mnm-code>
<next-mnm-code>E</next-mnm-code>
<comment>comment here!</comment>
</fgr>

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 FragRule::formula() const

Returns the Formula as a string.

[static] int FragRule::isNameInList(const QString &name, const QList<FragRule *> &frag_rule_list, FragRule *other = nullptr)

Searches by name a FragRule in frag_rule_list.

If a FragRule instance is found and other is non-nullptr, the found fragmentation rule's data are copied into other.

Returns the index of the found FragRule or -1 if none is found or if name is empty.

QString FragRule::nextCode() const

Returns the next monomer code.

See also setNextCode().

QString FragRule::prevCode() const

Returns the previous monomer code.

See also setPrevCode().

bool FragRule::renderXmlFgrElement(const QDomElement &element)

Parses the FragRule XML element.

Upon parsing and validation of the parsed data, the member data are updated, thus essentially initializing this FragRule instance.

Returns true if parsing and formula validation were successful, false otherwise.

void FragRule::setComment(const QString &comment)

Sets the comment.

See also comment().

void FragRule::setCurrCode(const QString &code)

Sets the current monomer code.

See also currCode().

void FragRule::setNextCode(const QString &code)

Sets the next monomer code.

See also nextCode().

void FragRule::setPrevCode(const QString &code)

Sets the previous monomer code.

See also prevCode().

bool FragRule::validate()

Validates the FragRule.

The validation involves checking that:

• The name is not empty.
• The previous code is valid if non empty.
• The current code is valid if non empty.
• The next code is valid if non empty.

Returns true upon success, false otherwise.

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

Assigns other to this FragRule instance.

Returns a reference to this fragmentation rule.