xmol::trajectory::TrajectoryInputFile class
#include <xmol/trajectory/TrajectoryFile.h>

Forward read-only re-enterable trajectory coordinate file.

Contents

Derived classes

class xmol::io::AmberNetCDF
class xmol::io::GromacsXtcFile
Gromacs .xtc input file.
class xmol::io::PdbInputFile
PDB file.
class xmol::io::TrjtoolDatFile
3d MD coordinates in "trjtool .dat" format

Constructors, destructors, conversion operators

~TrajectoryInputFile() defaulted virtual

Public functions

auto n_frames() const -> size_t pure virtual
Number of frames.
auto n_atoms() const -> size_t pure virtual
Number of atoms per frame.
void read_frame(size_t index, Frame& frame) pure virtual
void advance(size_t shift) pure virtual

Function documentation

void xmol::trajectory::TrajectoryInputFile::read_frame(size_t index, Frame& frame) pure virtual

Read index 'th frame into coordinates

Note: trajectory without cell info should ignore cell argument. Precondition: index must match current position of internal data pointer

void xmol::trajectory::TrajectoryInputFile::advance(size_t shift) pure virtual

Advance internal data pointer by shift frames and be prepared to read coordinates

When internal data pointer shifted beyond n_frames() file handles must be closed

Note: advance(0) prepares file to be read by read_coordinates()