BALL::AntechamberFile Class Reference
[Molecular structure file formats]
#include <BALL/FORMAT/antechamberFile.h>
Public Member Functions | |
Constructors and Destructors | |
| AntechamberFile () | |
| AntechamberFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound) | |
| virtual | ~AntechamberFile () |
| Destructor. | |
Reading and Writing of Kernel Datastructures | |
| virtual bool | write (const AtomContainer &ac) throw (File::CannotWrite) |
| virtual bool | write (const System &system) throw (File::CannotWrite) |
| virtual bool | read (System &system) throw (Exception::ParseError) |
| virtual Molecule * | read () throw (Exception::ParseError) |
| virtual bool | write (const Molecule &molecule) throw (File::CannotWrite) |
Protected Member Functions | |
| void | ac_split_ (const String &line, std::vector< String > &split) |
Detailed Description
Antechamber file format (ac-file) class.
This class is used to read and write antechamber input/output files.
Definition at line 25 of file antechamberFile.h.
Constructor & Destructor Documentation
| BALL::AntechamberFile::AntechamberFile | ( | ) |
Default constructor
| BALL::AntechamberFile::AntechamberFile | ( | const String & | filename, | |
| File::OpenMode | open_mode = std::ios::in | |||
| ) | throw (Exception::FileNotFound) |
Detailed constructor
| virtual BALL::AntechamberFile::~AntechamberFile | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| void BALL::AntechamberFile::ac_split_ | ( | const String & | line, | |
| std::vector< String > & | split | |||
| ) | [protected] |
| virtual Molecule* BALL::AntechamberFile::read | ( | ) | throw (Exception::ParseError) [virtual] |
Read a molecule. This method will load the first (or the next, on subsequent invocation) molecule from the file. If the file format does not support multiple molecules, only the first call to read will be successful. This method will create an instance of molecule and its the user's responsibility to destroy that molecule.
- Returns:
- a pointer to a molecule, 0 if the file was not open, empty, or at its end
- Exceptions:
-
Exception::ParseError if the contents of the file could not be parsed
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::AntechamberFile::read | ( | System & | system | ) | throw (Exception::ParseError) [virtual] |
Read a system from the ac file
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::AntechamberFile::write | ( | const Molecule & | molecule | ) | throw (File::CannotWrite) [virtual] |
Write a molecule. Repeated invocations of this method append molecules to the same file.
- The default implementation does nothing.
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::AntechamberFile::write | ( | const System & | system | ) | throw (File::CannotWrite) [virtual] |
Write a system to the ac file
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::AntechamberFile::write | ( | const AtomContainer & | ac | ) | throw (File::CannotWrite) [virtual] |
Write an AtomContainer to the ac file
