BALL
1.4.1
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#include <BALL/FORMAT/TRRFile.h>
Classes | |
class | TRRHeader |
Public Member Functions | |
Constructors and Destructor | |
TRRFile () | |
Default constructor. | |
TRRFile (const String &name, File::OpenMode open_mode=std::ios::in) | |
Construct and open a file. | |
virtual | ~TRRFile () |
Destructor. | |
Assignment | |
virtual void | clear () |
Clear method. | |
Predicates | |
bool | operator== (const TRRFile &file) const |
Equality operator. | |
Public methods for file handling | |
virtual bool | init () |
Initialize the file for usage. | |
virtual bool | writeNextHeader (const TRRHeader &header) |
virtual bool | readNextHeader (TRRHeader &header) |
virtual bool | append (const SnapShot &snapshot) |
virtual bool | read (SnapShot &snapshot) |
virtual TRRFile & | operator>> (SnapShotManager &ssm) |
Read the whole file into a SnapShotManager. | |
virtual bool | flushToDisk (const std::vector< SnapShot > &buffer) |
Accessors | |
bool | hasVelocities () const |
void | setVelocityStorage (bool storage) |
bool | hasForces () const |
void | setForceStorage (bool storage) |
Size | getPrecision () const |
bool | setPrecision (const Size precision) |
float | getTimestep () const |
void | setTimestep (float timestep) |
Vector3 | getBoundingBoxX () const |
Vector3 | getBoundingBoxY () const |
Vector3 | getBoundingBoxZ () const |
void | setBoundingBox (const Vector3 &x, const Vector3 &y, const Vector3 &z) |
Protected Attributes | |
TRRHeader | header_ |
Size | precision_ |
bool | has_velocities_ |
bool | has_forces_ |
Size | timestep_index_ |
float | timestep_ |
Vector3 | box1_ |
Vector3 | box2_ |
Vector3 | box3_ |
BinaryFileAdaptor< Size > | adapt_size_ |
BinaryFileAdaptor< char > | adapt_char_ |
BinaryFileAdaptor< float > | adapt_float_ |
BinaryFileAdaptor< double > | adapt_double_ |
Private Member Functions | |
const TRRFile & | operator= (const TRRFile &file) |
TRR Trajectory file format. This class enables BALL to read and write GROMACS TRR files. This format is portable.
Default constructor.
BALL::TRRFile::TRRFile | ( | const String & | name, |
File::OpenMode | open_mode = std::ios::in |
||
) |
Construct and open a file.
virtual BALL::TRRFile::~TRRFile | ( | ) | [virtual] |
Destructor.
virtual bool BALL::TRRFile::append | ( | const SnapShot & | snapshot | ) | [virtual] |
Append a SnapShot to an existing file
snapshot | the SnapShot we want to store |
Reimplemented from BALL::TrajectoryFile.
virtual void BALL::TRRFile::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::TrajectoryFile.
virtual bool BALL::TRRFile::flushToDisk | ( | const std::vector< SnapShot > & | buffer | ) | [virtual] |
Flush the SnapShot buffer to disk.
File::CannotWrite | if writing to the file failed |
Reimplemented from BALL::TrajectoryFile.
Vector3 BALL::TRRFile::getBoundingBoxX | ( | ) | const |
Vector3 BALL::TRRFile::getBoundingBoxY | ( | ) | const |
Vector3 BALL::TRRFile::getBoundingBoxZ | ( | ) | const |
Size BALL::TRRFile::getPrecision | ( | ) | const |
float BALL::TRRFile::getTimestep | ( | ) | const |
bool BALL::TRRFile::hasForces | ( | ) | const |
bool BALL::TRRFile::hasVelocities | ( | ) | const |
virtual bool BALL::TRRFile::init | ( | ) | [virtual] |
Initialize the file for usage.
virtual TRRFile& BALL::TRRFile::operator>> | ( | SnapShotManager & | ssm | ) | [virtual] |
Read the whole file into a SnapShotManager.
virtual bool BALL::TRRFile::read | ( | SnapShot & | snapshot | ) | [virtual] |
Read the next snapshot from the file
snapshot | a buffer for result delivery |
Reimplemented from BALL::TrajectoryFile.
virtual bool BALL::TRRFile::readNextHeader | ( | TRRHeader & | header | ) | [virtual] |
Reads the next header preceding the next data block.
header | a buffer for result delivery |
void BALL::TRRFile::setBoundingBox | ( | const Vector3 & | x, |
const Vector3 & | y, | ||
const Vector3 & | z | ||
) |
void BALL::TRRFile::setForceStorage | ( | bool | storage | ) |
bool BALL::TRRFile::setPrecision | ( | const Size | precision | ) |
void BALL::TRRFile::setTimestep | ( | float | timestep | ) |
void BALL::TRRFile::setVelocityStorage | ( | bool | storage | ) |
virtual bool BALL::TRRFile::writeNextHeader | ( | const TRRHeader & | header | ) | [virtual] |
Writes the next header that shall preceed the next data block.
header | the TRRHeader we want to write |
BinaryFileAdaptor<char> BALL::TRRFile::adapt_char_ [protected] |
BinaryFileAdaptor<double> BALL::TRRFile::adapt_double_ [protected] |
BinaryFileAdaptor<float> BALL::TRRFile::adapt_float_ [protected] |
BinaryFileAdaptor<Size> BALL::TRRFile::adapt_size_ [protected] |
Vector3 BALL::TRRFile::box1_ [protected] |
Vector3 BALL::TRRFile::box2_ [protected] |
Vector3 BALL::TRRFile::box3_ [protected] |
bool BALL::TRRFile::has_forces_ [protected] |
bool BALL::TRRFile::has_velocities_ [protected] |
TRRHeader BALL::TRRFile::header_ [protected] |
Size BALL::TRRFile::precision_ [protected] |
float BALL::TRRFile::timestep_ [protected] |
Size BALL::TRRFile::timestep_index_ [protected] |