Changeset 3245 for trunk/exports/G2export_PDB.py

Timestamp:

Jan 27, 2018 8:49:12 AM (7 years ago)

Author:

vondreele

Message:

fix problem with incommensurate magnetic structures from CIFhklReader
make "Edit Body" as "Edit Residue Body" in RB menu
change protein validation bar plots to be vertical
change 'twin' to 'flag' in Reflection List table & add '-2' as 'free' (for proteins - not yet implemented)
fix PDB phase import to get atom type from 76:78 of ATOM record
change importer names for single crystal TOF data to be more explicit (SNS vs ISIS)
change cif structure factor importer - F2, sig(F2) & Fcalc now allowed

File:

• trunk/exports/G2export_PDB.py (modified) (1 diff)

trunk/exports/G2export_PDB.py ¶

@@ -185 +185 @@
                         atom[ct-2].strip(),atom[ct-4].rjust(4),xyz[0],xyz[1],xyz[2],atom[cx+3], \
                         Biso,atom[ct].rjust(12)))
+                #if atim[cia] == 'a':
+                #   put in 'ANISOU' record
+                #'ANISOU    1  N   ALA A 340     4392   4159   4615    249   -189     73       N'  
                 iatom += 1