Author: bugman
Date: Sat Jul 5 03:26:27 2008
New Revision: 6722
URL: http://svn.gna.org/viewcvs/relax?rev=6722&view=rev
Log:
Updated the base API write_pdb() docstring to the 3.1 PDB format and added
the MODEL record desc.
Modified:
branches/rdc_analysis/generic_fns/structure/api_base.py
Modified: branches/rdc_analysis/generic_fns/structure/api_base.py
URL:
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/api_base.py?rev=6722&r1=6721&r2=6722&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/api_base.py (original)
+++ branches/rdc_analysis/generic_fns/structure/api_base.py Sat Jul 5
03:26:27 2008
@@ -250,13 +250,12 @@
===============
The following information about the PDB records has been taken from
the "Protein Data Bank
- Contents Guide: Atomic Coordinate Entry Format Description" version
2.1 (draft),
- October 25, 1996.
+ Contents Guide: Atomic Coordinate Entry Format Description" version
3.1, February 11, 2008".
HET record
----------
- The HET record describes non-standard residues. The format is of
the record is::
+ The HET record describes non-standard residues. The format of the
record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -293,7 +292,7 @@
FORMUL record
-------------
- The chemical formula for non-standard groups. The format is of the
record is::
+ The chemical formula for non-standard groups. The format of the
record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -308,11 +307,25 @@
|_________|______________|______________|________________________________________________|
+ MODEL record
+ ------------
+
+ The model number, for multiple structures. The format of the record
is::
+
__________________________________________________________________________________________
+ | | | |
|
+ | Columns | Data type | Field | Definition
|
+
|_________|______________|______________|________________________________________________|
+ | | | |
|
+ | 1 - 6 | Record name | "MODEL " |
|
+ | 11 - 14 | Integer | serial | Model serial number.
|
+
|_________|______________|______________|________________________________________________|
+
+
ATOM record
-----------
The ATOM record contains the atomic coordinates for atoms belonging
to standard residues.
- The format is of the record is::
+ The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -341,7 +354,7 @@
-------------
The HETATM record contains the atomic coordinates for atoms
belonging to non-standard
- groups. The format is of the record is::
+ groups. The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -376,7 +389,7 @@
code as the terminal residue. The serial number of the TER record is
one number greater than
the serial number of the ATOM/HETATM preceding the TER."}
- The format is of the record is::
+ The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -395,7 +408,7 @@
-------------
The connectivity between atoms. This is required for all HET groups
and for non-standard
- bonds. The format is of the record is::
+ bonds. The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -419,7 +432,7 @@
MASTER record
-------------
- The control record for bookkeeping. The format is of the record is::
+ The control record for bookkeeping. The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
@@ -446,7 +459,7 @@
END record
----------
- The end of the PDB file. The format is of the record is::
+ The end of the PDB file. The format of the record is::
__________________________________________________________________________________________
| | | |
|
| Columns | Data type | Field | Definition
|
r6722 - /branches/rdc_analysis/generic_fns/structure/api_base.py