5#ifndef BALL_FORMAT_TRRFILE_H
6#define BALL_FORMAT_TRRFILE_H
8#ifndef BALL_FORMAT_TRAJECTORYFILE_H
12#ifndef BALL_SYSTEM_BINARYFILEADAPTOR_H
139 title_string_length(24),
140 title_string(
"Created by BALL::TRRFile"),
147 velocity_data_size(0),
151 timestep_time(0.002),
static const double to_angstrom
TRRFile(const String &name, File::OpenMode open_mode=std::ios::in)
Construct and open a file.
void setVelocityStorage(bool storage)
float getTimestep() const
void setTimestep(float timestep)
BinaryFileAdaptor< Size > adapt_size_
void setForceStorage(bool storage)
virtual bool flushToDisk(const std::vector< SnapShot > &buffer)
void setBoundingBox(const Vector3 &x, const Vector3 &y, const Vector3 &z)
virtual bool writeNextHeader(const TRRHeader &header)
virtual bool read(SnapShot &snapshot)
virtual bool readHeader()
BinaryFileAdaptor< char > adapt_char_
Vector3 getBoundingBoxX() const
virtual void clear()
Clear method.
BinaryFileAdaptor< float > adapt_float_
Size getPrecision() const
bool hasVelocities() const
virtual bool append(const SnapShot &snapshot)
TRRFile()
Default constructor.
virtual ~TRRFile()
Destructor.
static const double to_nanometer
virtual bool readNextHeader(TRRHeader &header)
Vector3 getBoundingBoxZ() const
virtual bool init()
Initialize the file for usage.
Vector3 getBoundingBoxY() const
bool setPrecision(const Size precision)
BinaryFileAdaptor< double > adapt_double_
virtual Size getNumberOfSnapShots()
Size title_string_length
The length of the title string.
Size bounding_box_data_size
String title_string
The title string.
Size MAGIC
Magic number for the TRR format. This must be equal to 1993.
Size VERSION
The version number of the TRR format.
std::ios::openmode OpenMode