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INTERNATIONAL TABLES Definition and exchange of crystallographic data
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International Tables for Crystallography
(2006). Vol. G. ch. 5.4, pp. 526-538
https://doi.org/10.1107/97809553602060000754
Chapter 5.4. CIFtbx : Fortran tools for manipulating CIFs
Contents
5.4.
CIFtbx
: Fortran tools for manipulating CIFs
(pp. 526-538)
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chapter contents
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H. J. Bernstein
and
S. R. Hall
5.4.1. Introduction (p. 526)
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5.4.2. An overview of the library (p. 526)
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5.4.3. Initialization commands (pp. 526-527)
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5.4.4. Read commands (p. 527)
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5.4.5. Write commands (pp. 527-528)
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5.4.6. Variables (pp. 528-529)
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5.4.6.1. General monitor variables (p. 528)
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5.4.6.2. General control variables (p. 528)
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5.4.6.3. Input monitor variables (p. 529)
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5.4.6.4. Output control variables (p. 529)
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5.4.7. Name aliases (pp. 529-530)
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5.4.8. Implementation of the tools (p. 530)
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5.4.9. How to read CIF data (p. 530)
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5.4.10. How to write a CIF (pp. 530-531)
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5.4.11. Error-message glossary (pp. 531-535)
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5.4.11.1. Fatal errors: array bounds (pp. 532-534)
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5.4.11.2. Fatal errors: data sequence, syntax and file construction (p. 534)
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5.4.11.3. Fatal errors: invalid arguments (p. 534)
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5.4.11.4. Warnings: input errors (p. 534)
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5.4.11.5. Warnings: output errors (pp. 534-535)
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5.4.11.6. Warnings: dictionary checks (p. 535)
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5.4.12. Internals and programming style (pp. 535-538)
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5.4.12.1. Programming style (p. 536)
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5.4.12.2. Memory management (p. 536)
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5.4.12.3. Use of INCLUDE (p. 536)
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5.4.12.4. Use of ENDDO (p. 536)
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5.4.12.5. Names of internal routines (pp. 536-537)
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5.4.12.6. Use of the underscore character (p. 537)
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5.4.12.7. Names longer than six characters (p. 537)
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5.4.12.8. File management (p. 537)
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5.4.12.9. Case sensitivity (p. 538)
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5.4.12.10. Management of white space (p. 538)
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5.4.13. Distribution (p. 538)
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References
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Figures
Fig. 5.4.7.1. Example application accessing aliased data names (p. 530)
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Fig. 5.4.9.1. Sample program
CIF_IN
(p. 531)
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Fig. 5.4.9.2. Example CIF read by the sample program
CIF_IN
shown in Fig. 5.4.9.1 (p. 532)
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Fig. 5.4.9.3. Printout from the example program
CIF_IN
run on the test file of Fig. 5.4.9.2 (p. 532)
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Fig. 5.4.10.1. Sample program to create a CIF (p. 533)
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Fig. 5.4.10.2. Sample CIF created by the example program of Fig. 5.4.10.1 (p. 533)
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Tables
Table 5.4.6.1.
CIFtbx
variables
(p. 528)
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Table 5.4.12.1.
Parameter statements in
CIFtbx
(p. 536)
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© International Union of Crystallography 2006
International Tables for Crystallography
(2006). Vol. G. ch. 5.4, pp. 526-538
https://doi.org/10.1107/97809553602060000754
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