Supporting Data mmcif_nef.dic

Dictionary Revision History

Version Revision Date Revision Description
.101 2016-02-23 Rasmus Fogh
- Entered mising data
- Reordered to match display ordered
- Added new tag _category.parent_category_id to show saveframe location of loops
- Added new data types
.100 2015-01-09 Changes (NEF Working Group): Preliminary version release

NMR Exchange Format Working: Geerten Vuister (chair), Rasmus Fogh, Peter G√ľntert,
Charles Schwieters, Michael Nilges,T.J. Ragan,Torsten Herrmann, David A Case
Gaetano Montelione, David Wishart, Wim F. Vranken, Paul Adams, Roberto Tejero, Eldon Ulrich,
Naohiro Kobayashi, John Markley, Sameer Velankar, Aleksandras Gutmanas, John Westbrook
Data Type Code Primitive Type Code Regular Expression Description
any char .* A catch all for items that may take any form...
atcode char [][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* Character data type for atom names ...
boolean char true|false enumeration for Boolean true/false values ...
code char [][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words ...
email uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
fax uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
float numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? float item types are the subset of numbers that are the floating numbers.
float-range numb -?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)? int item types are the subset of numbers that are the floating numbers.
framecode char [.;:"&<>(){}'`~!$%A-Za-z0-9*|+-][_.;:"&<>(){}'`~!$%A-Za-z0-9*|+-]* A value that points to a saveframe.
idname uchar [_A-Za-z0-9]+ idname item types take the form...
int numb [+-]?[0-9]+ int item types are the subset of numbers that are the negative or positive integers.
int-range numb -?[0-9]+(--?[0-9]+)? int item types are the subset of numbers that are the negative or positive integers with optional range.
line char [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items ...
multiline char [][ \n()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* All printable ascii characters (includind space) plus linebreak
name uchar _[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+ name item types take the form...
nef_framecode char [][()_,.;:&<>/\{}`~!@$%?+=*A-Za-z0-9|^-]* Printable ascii characters (except for space, single or double quotes, or pound sign).
Values may also not start with reserved strings 'data_', 'save_', 'loop_', or 'stop_'.
phone uchar [_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
potential_type char undefined|log-harmonic|parabolic|square-well-parabolic|square-well-parabolic-linear|upper-bound-parabolic|lower-bound-parabolic|upper-bound-parabolic-linear|lower-bound-parabolic-linear enumeration for Restraint list potential types
Potential types are defined aS follows::

- log-harmonic:
Parameters: target_value, target_value_error

- parabolic:
Parameters: target_value, target_value_error
Formula: E = k(r-target_value)**2

- square-well-parabolic:
Parameters: upper_limit, lower_limit (optionally: target_value, target_value_error)
Formula:
E = k(r-upper_limit)**\2 for r > upper_limit
E = k(r-lower_limit)**2 for r < lower_limit

- 'square-well-parabolic-linear:
Parameters: upper_limit, lower_limit, upper_linear_limit, lower_linear_limit, (optional: target_value, target_value_error)
Formula:
If upper_limit = u, upper_linear_limit = u2, lower_limit = l, lower_linear_limit = l2:
E = 2k(u2-u)(r - (u2+u)/2) for r > u2
E = k(r-u)**2 for u < r < u2
E = k(r-l)**2 for l > r > l2
E = 2k(l2-l)(r - (l2+l)/2) for r < l2

Additional potential types
('upper-bound-parabolic', 'lower-bound-parabolic', 'upper-bound-parabolic-linear', 'lower-bound-parabolic-linear')
can be derived from the two-sided versions given above.
singleline char [][ ()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* All printable ascii characters (includind space). Equivalent to atcode, but renamed to avoid confusion
text char [][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* text item types / multi-line text ...
timestamp char . ISO 8601 time stamp, without time zone information. E.g. '2013-02-29T13:12:03.521773'
uchar1 uchar [+]?[A-Za-z0-9]
data item for 1 character codes
uchar3 uchar [+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?
data item for 3 character codes
ucode uchar [][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ...
uline uchar [][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items (case insensitive)...
uuid char . Unique data set identifier, combined from a program name string, a timestamp, and a random integer.
E.g. 'CYANA-2013-02-29T13:12:04.521773-1172436'
word char [][()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* All printable ascii characters (NOT including space).
yyyy-mm-dd char [0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]
Standard format for CIF dates.
yyyy-mm-dd:hh:mm char [0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?
Standard format for CIF dates with optional time stamp.
yyyy-mm-dd:hh:mm-flex char [0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?
Flexible date-time format.
SubCategory Identifier Description
cartesian_coordinate The collection of x, y, and z components of a position specified
with reference to a Cartesian (orthogonal angstrom) coordinate
system.
matrix The collection of elements of a matrix.
Units Identifier Description

Units Conversion List

From Units&Identifier To Units&Identifier Operator Conversion Factor