International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 2.4, p. 46

Section 2.4.4.3. Save frames

F. H. Allen,a* J. M. Barnard,b A. P. F. Cookb and S. R. Hallc

aCambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, England,bBCI Ltd, 46 Uppergate Road, Stannington, Sheffield S6 6BX, England, and cSchool of Biomedical and Chemical Sciences, University of Western Australia, Crawley, Perth, WA 6009, Australia
Correspondence e-mail:  allen@ccdc.cam.ac.uk

2.4.4.3. Save frames

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Save frames are employed in a MIF to encapsulate grouped data for efficient cross-referencing. If a set of data needs to appear repeatedly in a data application, it is efficient to place this data into an addressable save frame. Molecular fragments, such as amino-acid units, are a case in point. A save frame is bounded by the statement save_framecode and terminated by a save_ statement. It can be referenced within the parent data block using the value $framecode where the framecode matches the string in the save_framecode. Note that all data names must be unique within a save frame, but the same data names may appear in other save frames or in the parent data block. Save frames may not contain other save frames but save-frame references ($framecode) may appear in other save frames.

Save frames can be used in a MIF for many purposes. A simple application, the storage of alternative 3D conformational representations describing cyclohexane, is illustrated in Fig. 2.4.4.3[link]. Within the STAR syntax, save-frame references ($framecode) may occur before or after the save-frame definition within any data block. MIF preserves this basic STAR syntax. Save frames are particularly useful for defining commonly referenced structural templates and examples of this facility are discussed and illustrated (Figs. 2.4.7.1[link] and 2.4.7.2[link]) in Section 2.4.7[link].

[Figure 2.4.4.3]

Figure 2.4.4.3 | top | pdf |

Atom and bond properties for cyclohexane, together with 3D coordinate representations of three alternative conformations: chair, boat and twisted boat.








































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