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class TRRFile
: TrajectoryFile
{
%TypeHeaderCode
#include <BALL/FORMAT/TRRFile.h>
%End
public:
class TRRHeader
{
public:
Size MAGIC;
Size VERSION;
Size title_string_length;
String title_string;
Size ir_size;
Size e_size;
Size bounding_box_data_size;
Size vir_size;
Size pres_size;
Size top_size;
Size sym_size;
Size position_data_size;
Size velocity_data_size;
Size force_data_size;
Size number_of_atoms;
Size timestep_index;
Size nre;
float timestep_time;
float lambda;
TRRHeader() throw();
};
TRRFile() throw();
TRRFile(const String&, OpenMode open_mode = std::ios::in) throw();
virtual ~TRRFile() throw();
virtual void clear() throw();
bool operator == (const TRRFile&) const throw();
virtual bool init() throw();
virtual bool writeNextHeader(const TRRHeader&) throw();
virtual bool readNextHeader(TRRHeader&) throw();
virtual bool append(const SnapShot&) throw();
virtual bool read(SnapShot&) throw();
virtual TRRFile& operator >> (SnapShotManager&) throw();
bool hasVelocities() const throw();
void setVelocityStorage(bool) throw();
bool hasForces() const throw();
void setForceStorage(bool) throw();
Size getPrecision() const throw();
bool setPrecision(const Size) throw();
float getTimestep() const throw();
void setTimestep(const float) throw();
Vector3 getBoundingBoxX() const throw();
Vector3 getBoundingBoxY() const throw();
Vector3 getBoundingBoxZ() const throw();
void setBoundingBox(const Vector3&, const Vector3&, const Vector3&) throw();
private:
TRRFile(const TRRFile&);
};
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