Format classes¶

Interface for formats¶

class chemfiles::Format¶

The `Format` class defines the interface to implement in order to add a new format to chemfiles. It is possible to implement only one of `Format::read`; `Format::read_step` or `Format::write`. In that case, only the corresponding operations will be available from the corresponding `chemfiles::Trajectory`.

Subclassed by chemfiles::final< F >, chemfiles::final< F >, chemfiles::final< F >, chemfiles::final< F >, chemfiles::final< F >

Public Functions

void read_step(size_t step, Frame &frame)¶

Read a specific step from the trajectory file.

Exceptions

• FormatError: if the file does not follow the format
• FileError: if their is an OS error while reading the file

Parameters

• step: The step to read
• frame: The frame to fill

void read(Frame &frame)¶

Read a specific step from the trajectory file.

Exceptions

• FormatError: if the file does not follow the format
• FileError: if their is an OS error while reading the file

Parameters

• frame: The frame to fill

void write(const Frame &frame)¶

Write a frame to the trajectory file.

Exceptions

• FormatError: if the file does not follow the format
• FileError: if their is an OS error while reading the file

Parameters

• frame: The frame to be writen

virtual size_t nsteps() = 0¶

Get the number of frames in the associated file.

Return

The number of frames

virtual std::string description() const = 0¶

Get a short description of the format.

Implemented formats¶

These classes implement the format interface defined previously.

enum chemfiles::MolfileFormat¶

List all the VMD molfile plugins enabled. For more documentation about VMD molfile plugins, please see: http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/

Values:

DCD¶

DCD binary file format.

GRO¶

Gromacs .gro file format.

TRR¶

Gromacs .trr file format.

XTC¶

Gromacs .xtc file format.

TRJ¶

Gromacs .trj file format.

LAMMPS¶

Lammps trajectory files.