BALL::HINFile Class Reference
[Molecular structure file
formats]
HyperChem
file class. More...
#include <HINFile.h>
Public Member Functions |
|
|
Constructors and Destructors
|
|
| HINFile () | |
| Default constructor. |
|
| HINFile (const HINFile &file) throw (Exception::FileNotFound) | |
| Copy constructor. |
|
| HINFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound) | |
| Detailed constructor. |
|
| virtual | ~HINFile () |
| Destructor. |
|
|
Assignment.
|
|
| const HINFile & | operator= (const HINFile &rhs) throw (Exception::FileNotFound) |
| Assignment operator. |
|
|
Reading and Writing of Kernel Datastructures
|
|
| virtual bool | write (const Molecule &molecule) throw (File::CannotWrite) |
| Write a molecule to a HIN file.
|
|
| virtual bool | write (const System &system) throw (File::CannotWrite) |
| Write a system to a HIN file.
|
|
| virtual Molecule * | read () throw (Exception::ParseError) |
| Read a system from the HIN
file. |
|
| virtual bool | read (System &system) throw (Exception::ParseError) |
| Read a system. |
|
|
Accessors
|
|
| bool | hasPeriodicBoundary () const |
| Check for a periodic boundary in the
file. |
|
| SimpleBox3 | getPeriodicBoundary () const |
| Return the periodic boundary of the
file. |
|
| float | getTemperature () const |
| Return the temperature stored in the
file. |
|
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.
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
| 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 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.
