def getSymmetry(self, clusterO):
"""
Evaluates the symmetry (point group) of a cluster.
"""
success = True
error = ""
symmetry = ""
if not self._globJVMOn:
success = False
error = "JVM is has not been initialized"
return success, error, symmetry
# Saves a cluster in to an xyz file.
cwd = os.getcwd()
tempClusterFile = "%s/%s.xyz" % (cwd, Utilities.get_random_name(10))
success, error = IO.writeXYZ(clusterO, tempClusterFile, scfDone=False)
if not success:
return success, error, symmetry
# Runs the symmetrizer to get the point group
try:
self._globJVMSymm.main(["-v", _verbose, "-t", _tolerance, tempClusterFile])
except:
#TODO: catch the Symmetrizer error
success = False
error = "error while running Symmetrizer"
return success, error, symmetry
IO.removeFile(tempClusterFile)
#TODO: In future this should be done via streams
success, error, symmetry = _getSymmetryFromFile(self._globJVMOutPath, self._globJVMErrPath)
self._clearJVMOutputFiles()
return success, error, symmetry
