def calculateProperties(timestepData, atoms):
properties = Properties()
timestepData["molecule"] = {}
timestepData["molecule"]["moleculeList"] = properties.findStructure(
atoms, timestepData["position"], consts.cutoff)
#init data lists in timestep data
timestepData["molecule"]["RKE"] = []
timestepData["molecule"]["KE"] = []
timestepData["molecule"]["TKE"] = []
timestepData["molecule"]["VelocityCOM"] = []
timestepData["molecule"]["KECOM"] = []
for molecule in timestepData["molecule"]["moleculeList"]:
# timestepData["molecule"]["RKE"].append(properties.RKE(molecule,atoms,timestepData["position"],timestepData["velocity"]))
timestepData["molecule"]["TKE"].append(
properties.TKE(molecule, atoms, timestepData["velocity"]))
Vcom = properties.Vcom(molecule, atoms, timestepData["velocity"])
timestepData["molecule"]["VelocityCOM"].append(Vcom)
timestepData["molecule"]["KECOM"].append(
properties.KEcom(molecule, atoms, Vcom))
return timestepData
