Class Avogadro::QuantumIO::NWChemJson

class NWChemJson : public FileFormat

Implementation of the NWChem JSON format.

Author

Marcus D. Hanwell

Public Functions

NWChemJson()

~NWChemJson() override

inline virtual Operations supportedOperations() const override

Returns:

Operation flags defining the capabilities of this format.

inline virtual FileFormat *newInstance() const override

Create a new instance of the file format class. Ownership passes to the caller.

inline virtual std::string identifier() const override

A unique identifier, used to retrieve formats programmatically. CML, XYZ, PDB etc. A runtime warning will be generated if the identifier is not unique.

inline virtual std::string name() const override

The name of the format, should be short such as Chemical Markup Language, XYZ format, Protein Databank etc.

inline virtual std::string description() const override

A description of the format, along with any relevant help text for users.

inline virtual std::string specificationUrl() const override

The URL of the format specification if available (relevant web page/wiki otherwise).

virtual std::vector<std::string> fileExtensions() const override

Get the file name extension(s) that the format supports reading.

Returns:

A vector containing a list of extensions (in lower case).

virtual std::vector<std::string> mimeTypes() const override

Get the MIME type(s) that the format supports reading.

Returns:

A vector containing a list of MIME type(s) (in lower case).

virtual bool read(std::istream &in, Core::Molecule &molecule) override

Read the given in stream and load it into molecule.

Parameters:

• in – The input file stream.

• molecule – The molecule the data will be read into.

Returns:

True on success, false on failure.

virtual bool write(std::ostream &out, const Core::Molecule &molecule) override

Write to the given out stream the contents of molecule.

Parameters:

• out – The output stream to write the data to.

• molecule – The contents of this molecule will be written to output.

Returns:

True on success, false on failure.