|MakeTNT-toolkit User Documentation|
Copyright © 2004-2006 Global Phasing
All rights reserved.
This software is proprietary to and embodies
Author: (2004-2006) M. Brandl
Conversion and editing of REFMAC restraint dictionaries by MakeTNT and EditREFMAC was originally developed using template files generated by commercial software (e.g. CORINA) rather than the mmCIF standard as such. Depending on how you obtain your own REFMAC restraint files, you may find that you cannot use them directly in this release of our software. Please use the guidelines below to check that the formatting of your files is suitable for input to MakeTNT and EditREFMAC.
If you would like us to consider changing our mmCIF input processing in a future release to enable the full flexibility of the CIF-standard to be used, please DO let us know (firstname.lastname@example.org).
Please keep records within one line. Multi-lined semi-column separated text is NOT supported.
To be on the safe side, please remove all comments from your mmCif input file before submitting to MakeTNT, unless your files seem to process absolutely fine
ACE O C CH3 123.000 3.000
_chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 ...
Quotes need to be used consistently between different data categories. The example below will not work in MakeTNT:
NAG 'C1' C 0 1.0770 -0.3850 0.1210
NAG 'C2' C 0 -0.2080 0.1120 0.7850
NAG C1 C2 SING
Data items used by MakeTNT -REFMAC