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# symshp: create a symmetry-expanded sphere about a selection
# usage:
#
# symexp name [,selection [,cutoff ]]
from pymol import cmd as global_cmd
def symsph(name, selection="sele", cutoff=20.0, self_cmd=global_cmd):
cutoff = float(cutoff)
prefix = selection+"_symarea_"
tmp_obj = selection+"_tmp"
if selection not in self_cmd.get_names("selections"):
print(" error: '"+selection+"' is not defined.")
return self_cmd.DEFAULT_ERROR
if not self_cmd.count_atoms(selection):
print(" error: '"+selection+"' contains no atoms.")
return self_cmd.DEFAULT_ERROR
obj_list = self_cmd.get_object_list(selection)
if len(obj_list)!=1:
print(script_name+" error: '"+selection+"' must only span one object.'")
return self_cmd.DEFAULT_ERROR
obj = obj_list[0]
cmd.center(selection)
cmd.pseudoatom(tmp_obj)
cmd.delete(prefix+"*")
cmd.symexp(prefix,obj,tmp_obj,cutoff,segi=1)
cmd.create(name,"("+obj+" or "+prefix+"*) within %1.9f of %s"%(cutoff,tmp_obj))
cmd.delete(tmp_obj)
cmd.delete(prefix+"*")
#symsph("sele",20)
cmd.extend("symsph",symsph)
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