ccp4 programs now use syminfo.lib ( and have used it for a number of
years) Are you working with a very old mtz file? Or a very old
installation of ccp4?
Why not use distang or ncont or pisa to get your intermolecular contacts
They all use useful symbols like 3/2-X,Y,1/2-Z
Eleanor
Frank von Delft wrote:
Hi, any particularly cogent reason why the order of symops is
different in coot and ccp4? (E.g. below: P6522.)
It's fantastically annoying, e.g. when trying to reconstruct symmetry
mates via ccp4, if the symop number is not what is shown in the coot
status bar. Or e.g. when trying to sort out inter-unit cell
disulphides. Etc.
phx.
.....................................
CCP4 (SYMOP.LIB)
X,Y,Z
-Y,X-Y,2/3+Z
Y-X,-X,1/3+Z
-X,-Y,1/2+Z
Y,Y-X,1/6+Z
X-Y,X,5/6+Z
Y,X,2/3-Z
X-Y,-Y,-Z
-X,Y-X,1/3-Z
-Y,-X,1/6-Z
Y-X,Y,1/2-Z
X,X-Y,5/6-Z
COOT (syminfo.lib)
symop x,y,z
symop x-y,x,z+5/6
symop -y,x-y,z+2/3
symop -x,-y,z+1/2
symop -x+y,-x,z+1/3
symop y,-x+y,z+1/6
symop -y,-x,-z+1/6
symop x-y,-y,-z
symop x,x-y,-z+5/6
symop y,x,-z+2/3
symop -x+y,y,-z+1/2
symop -x,-x+y,-z+1/3
