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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),
323 #endif // BALL_FORMAT_TRRFILE_H
Vector3 getBoundingBoxY() const
static const double to_nanometer
Size bounding_box_data_size
virtual ~TRRFile()
Destructor.
TRRFile(const String &name, File::OpenMode open_mode=std::ios::in)
Construct and open a file.
float getTimestep() const
virtual bool writeNextHeader(const TRRHeader &header)
TRRFile()
Default constructor.
virtual bool init()
Initialize the file for usage.
void setVelocityStorage(bool storage)
Size VERSION
The version number of the TRR format.
BinaryFileAdaptor< char > adapt_char_
Size getPrecision() const
bool hasVelocities() const
Size title_string_length
The length of the title string.
virtual bool readHeader()
BinaryFileAdaptor< float > adapt_float_
virtual bool flushToDisk(const std::vector< SnapShot > &buffer)
void setForceStorage(bool storage)
void setTimestep(float timestep)
Size MAGIC
Magic number for the TRR format. This must be equal to 1993.
virtual Size getNumberOfSnapShots()
std::ios::openmode OpenMode
static const double to_angstrom
BinaryFileAdaptor< double > adapt_double_
void setBoundingBox(const Vector3 &x, const Vector3 &y, const Vector3 &z)
Vector3 getBoundingBoxX() const
BALL_EXPORT bool operator==(const String &s1, const String &s2)
Vector3 getBoundingBoxZ() const
virtual void clear()
Clear method.
virtual bool readNextHeader(TRRHeader &header)
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
virtual bool read(SnapShot &snapshot)
BinaryFileAdaptor< Size > adapt_size_
virtual bool append(const SnapShot &snapshot)
bool setPrecision(const Size precision)
String title_string
The title string.