C++ interface reference

The full public C++ interface is contained in the chemfiles.hpp header, which should be included in all the programs using chemfiles. All the classes are in the chemfiles namespace, so you may want to use using namespace chemfiles; at the begining of your program in order to bring all the class in the main namespace.

• Trajectory class
• Frame class
• Topology class
• Connectivity elements
• Residue class
• Atom class
• Unit Cell class
• Selection class
• Property
• Miscelaneous classes and functions
  • Basic types
  • Errors handling
  • Warnings
  • Configuration files
• Helper classes
  • optional<T>
  • span<T>

Exported macro

In addition to these functions and classes, chemfiles header also export some macro, using the CHEMFILES_ prefix. The following macro are defined:

CHEMFILES_VERSION_MAJOR

An integer containing the major (x.0.0) version number.

CHEMFILES_VERSION_MINOR

An integer containing the minor (0.y.0) version number.

CHEMFILES_VERSION_PATCH

An integer containing the patch (0.0.z) version number.

CHEMFILES_VERSION

The full version of chemfiles (“x.y.z”), as a string.