Open AccessThe new CCP 4 Coordinate Library as a toolkit for the design of coordinate‐related applications in protein crystallography
Author(s) -
Krissinel E. B.,
Winn M. D.,
Ballard C. C.,
Ashton A. W.,
Patel P.,
Potterton E. A.,
McNicholas S. J.,
Cowtan K. D.,
Emsley P.
Publication year - 2004
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
ISSN - 1399-0047
DOI - 10.1107/s0907444904027167
Subject(s) - computer science , coordinate system , fortran , interface (matter) , computational science , programming language , artificial intelligence , parallel computing , bubble , maximum bubble pressure method
The new CCP 4 Coordinate Library is a development aiming to provide a common layer of coordinate‐related functionality to the existing applications in the CCP 4 suite, as well as a variety of tools that can simplify the design of new applications where they relate to atomic coordinates. The Library comprises a wide spectrum of useful functions, ranging from parsing coordinate formats and elementary editing operations on the coordinate hierarchy of biomolecules, to high‐level functionality such as calculation of secondary structure, interatomic bonds, atomic contacts, symmetry transformations, structure superposition and many others. Most of the functions are available in a C++ object interface; however, a Fortran interface is provided for compatibility with older CCP 4 applications. The paper describes the general principles of the Library design and the most important functionality. The Library, together with documentation, is available under the LGPL license from the CCP 4 suite version 5.0 and higher.