Data Item _atom_site.calc_flag
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General 
- Item name
- _atom_site.calc_flag
- Category name
- atom_site
- Attribute name
- calc_flag
- Required in PDB entries
- no
- Used in current PDB entries
- Yes, in about 0.2 % of entries
Item Description
A standard code to signal if the site data have been determined
from the intensities or calculated from the geometry of
surrounding sites, or have been assigned dummy coordinates. The
abbreviation 'c' may be used in place of 'calc'.
Data Type 
- Data type code
- ucode
- Data type detail
- code item types/single words (case insensitive) ...
- Primitive data type code
- uchar
- Regular expression
- [_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*
Controlled Vocabulary
| Allowed Value | Details |
|---|---|
| c | abbreviation for "calc" |
| calc | calculated from molecular geometry |
| d | determined from experimental measurements |
| dum | dummy site with meaningless coordinates |
Controlled Vocabulary at Deposition
| Allowed Value | Details |
|---|---|
| c | abbreviation for "calc" |
| calc | calculated from molecular geometry |
| d | determined from experimental measurements |
| dum | dummy site with meaningless coordinates |
Aliases
| Alias Item Name | Dictionary Name | Dictionary Version |
|---|---|---|
| _atom_site_calc_flag | cif_core.dic | 2.0.1 |