AvogadroLibs 1.98.1
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Public Member Functions | List of all members
TurbomoleFormat Class Reference

Implementation of the Turbomole coord format. More...

#include <avogadro/io/turbomoleformat.h>

Inheritance diagram for TurbomoleFormat:
FileFormat

Public Member Functions

Operations supportedOperations () const override
 
FileFormatnewInstance () const override
 
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.
 
std::string name () const override
 The name of the format, should be short such as Chemical Markup Language, XYZ format, Protein Databank etc.
 
std::string description () const override
 
std::string specificationUrl () const override
 
std::vector< std::string > fileExtensions () const override
 Get the file name extension(s) that the format supports reading.
 
std::vector< std::string > mimeTypes () const override
 Get the MIME type(s) that the format supports reading.
 
bool read (std::istream &inStream, Core::Molecule &molecule) override
 Read the given in stream and load it into molecule.
 
bool write (std::ostream &outStream, const Core::Molecule &molecule) override
 Write to the given out stream the contents of molecule.
 
- Public Member Functions inherited from FileFormat
bool open (const std::string &fileName, Operation mode)
 Open the specified file in Read or Write mode.
 
Operation mode ()
 The mode the format is currently operating in.
 
bool isMode (Operation isInMode)
 Check if the supplied mode(s) is being used.
 
void close ()
 Close any opened file handles.
 
bool readMolecule (Core::Molecule &molecule)
 Read in a molecule, if there are no molecules to read molecule will be empty. This can be used to read in one or more molecules from a given file using repeated calls for each molecule.
 
bool writeMolecule (const Core::Molecule &molecule)
 Write out a molecule. This can be used to write one or more molecules to a given file using repeated calls for each molecule.
 
bool readFile (const std::string &fileName, Core::Molecule &molecule)
 Read the given fileName and load it into molecule.
 
bool writeFile (const std::string &fileName, const Core::Molecule &molecule)
 Write to the given fileName the contents of molecule.
 
bool readString (const std::string &string, Core::Molecule &molecule)
 Read the given string and load it into molecule.
 
bool writeString (std::string &string, const Core::Molecule &molecule)
 Write to the given string the contents of molecule.
 
std::string error () const
 Get the error string, contains errors/warnings encountered.
 
std::string fileName () const
 Get the file name (if known).
 
void setOptions (const std::string &options)
 Set options for the file reader.
 
std::string options () const
 Get the file format options, can be used to change file IO.
 
virtual void clear ()
 

Additional Inherited Members

- Public Types inherited from FileFormat
enum  Operation {
  None = 0x0 ,
  Read = 0x1 ,
  Write = 0x2 ,
  ReadWrite = Read | Write ,
  MultiMolecule = 0x4 ,
  Stream = 0x10 ,
  String = 0x20 ,
  File = 0x40 ,
  All = ReadWrite | MultiMolecule | Stream | String | File
}
 Flags defining supported operations.
 
typedef int Operations
 
- Static Public Member Functions inherited from FileFormat
static bool validateFileName (const std::string &fileName)
 Validates the given file name.
 
- Protected Member Functions inherited from FileFormat
void appendError (const std::string &errorString, bool newLine=true)
 Append an error to the error string for the format.
 

Detailed Description

Author
Geoffrey Hutchison

Member Function Documentation

◆ supportedOperations()

Operations supportedOperations ( ) const
overridevirtual
Returns
Operation flags defining the capabilities of this format.

Implements FileFormat.

◆ newInstance()

FileFormat * newInstance ( ) const
overridevirtual

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

Implements FileFormat.

◆ identifier()

std::string identifier ( ) const
overridevirtual

Implements FileFormat.

◆ name()

std::string name ( ) const
overridevirtual

Implements FileFormat.

◆ description()

std::string description ( ) const
overridevirtual

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

Implements FileFormat.

◆ specificationUrl()

std::string specificationUrl ( ) const
overridevirtual

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

Implements FileFormat.

◆ fileExtensions()

std::vector< std::string > fileExtensions ( ) const
overridevirtual
Returns
A vector containing a list of extensions (in lower case).

Implements FileFormat.

◆ mimeTypes()

std::vector< std::string > mimeTypes ( ) const
overridevirtual
Returns
A vector containing a list of MIME type(s) (in lower case).

Implements FileFormat.

◆ read()

bool read ( std::istream &  in,
Core::Molecule molecule 
)
overridevirtual
Parameters
inThe input file stream.
moleculeThe molecule the data will be read into.
Returns
True on success, false on failure.

Implements FileFormat.

◆ write()

bool write ( std::ostream &  out,
const Core::Molecule molecule 
)
overridevirtual
Parameters
outThe output stream to write the data to.
moleculeThe contents of this molecule will be written to output.
Returns
True on success, false on failure.

Implements FileFormat.


The documentation for this class was generated from the following file: