BALL::HINFile Class Reference
[Molecular structure file formats]
#include <BALL/FORMAT/HINFile.h>
Public Member Functions | |
Constructors and Destructors | |
| HINFile () | |
| HINFile (const HINFile &file) throw (Exception::FileNotFound) | |
| HINFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound) | |
| virtual | ~HINFile () |
Assignment. | |
| const HINFile & | operator= (const HINFile &rhs) throw (Exception::FileNotFound) |
Reading and Writing of Kernel Datastructures | |
| virtual bool | write (const Molecule &molecule) throw (File::CannotWrite) |
| virtual bool | write (const System &system) throw (File::CannotWrite) |
| virtual Molecule * | read () throw (Exception::ParseError) |
| virtual bool | read (System &system) throw (Exception::ParseError) |
Accessors | |
| bool | hasPeriodicBoundary () const |
| SimpleBox3 | getPeriodicBoundary () const |
| float | getTemperature () const |
Protected Member Functions | |
| virtual void | initRead_ () |
Initialize temperature and box dimensions prior to reading a system. | |
| void | writeAtom_ (const Atom &atom, Size number, Size atom_offset) |
Protected Attributes | |
| SimpleBox3 | box_ |
| float | temperature_ |
Detailed Description
HyperChem file class. This class enables BALL to read and write HyperChem HIN files.
Constructor & Destructor Documentation
| BALL::HINFile::HINFile | ( | ) |
Default constructor
| BALL::HINFile::HINFile | ( | const HINFile & | file | ) | throw (Exception::FileNotFound) |
Copy constructor
| BALL::HINFile::HINFile | ( | const String & | filename, | |
| File::OpenMode | open_mode = std::ios::in | |||
| ) | throw (Exception::FileNotFound) |
Detailed constructor
| virtual BALL::HINFile::~HINFile | ( | ) | [virtual] |
Destructor
Member Function Documentation
| SimpleBox3 BALL::HINFile::getPeriodicBoundary | ( | ) | const |
Return the periodic boundary of the file. An emptry box is returned if no periodic boundary is defined.
- Returns:
- the boundary box
| float BALL::HINFile::getTemperature | ( | ) | const |
Return the temperature stored in the file. HIN files may contain a sys entry containing the temperature of the last simulation step. If it is set, it is returned. Otherwise 0 is returned.
- Returns:
- the final simulation temperature
| bool BALL::HINFile::hasPeriodicBoundary | ( | ) | const |
Check for a periodic boundary in the file.
| virtual void BALL::HINFile::initRead_ | ( | ) | [protected, virtual] |
Initialize temperature and box dimensions prior to reading a system.
Reimplemented from BALL::GenericMolFile.
| const HINFile& BALL::HINFile::operator= | ( | const HINFile & | rhs | ) | throw (Exception::FileNotFound) |
Assignment operator.
| virtual bool BALL::HINFile::read | ( | System & | system | ) | throw (Exception::ParseError) [virtual] |
Read a system. This method will read all molecules contained in the file and add them to the system.
- The default implementation calls read() until false is returned and adds the molecules read to the system.
- Returns:
- true if anything could be read
- Exceptions:
-
Exception::ParseError if the file could not be parsed while reading a molecule
Reimplemented from BALL::GenericMolFile.
| virtual Molecule* BALL::HINFile::read | ( | ) | throw (Exception::ParseError) [virtual] |
Read a system from the HIN file
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::HINFile::write | ( | const System & | system | ) | throw (File::CannotWrite) [virtual] |
Write a system to a HIN file. Note that this changes the properties of atoms in the system.
Reimplemented from BALL::GenericMolFile.
| virtual bool BALL::HINFile::write | ( | const Molecule & | molecule | ) | throw (File::CannotWrite) [virtual] |
Write a molecule to a HIN file. Note that this changes the properties of atoms in the system.
Reimplemented from BALL::GenericMolFile.
Member Data Documentation
SimpleBox3 BALL::HINFile::box_ [protected] |
float BALL::HINFile::temperature_ [protected] |