def excute_Analysis(self):
print("\nCalculating radial distribution function.\n")
start=time.time()
block_loop(self,self.List.wrap_pos)
self.postprocess_list()
self.write()
print("Writing rdf to file "+self.filename)
end=time.time()
print("\nCalculated radial distribution function in " +"{0:.2f}".format(end-start) +" seconds.")
def excute_Analysis(self):
print("\nCalculating gyration tensor.\n")
start = time.time()
block_loop(self, self.List.unwrap_pos)
self.postprocess_list()
self.write()
print("Writing gyration tensor to file " + self.filename)
end = time.time()
print("\nCalculated gyration tensor in " +
"{0:.2f}".format(end - start) + " seconds.")
def excute_Analysis(self):
print("\nCalculating mean squared internal distance.\n")
start = time.time()
block_loop(self, self.List.unwrap_pos)
self.postprocess_list()
self.write()
print("Writing mean squared internal distance to file " +
self.filename)
end = time.time()
print("\nCalculated mean squared internal distance in " +
"{0:.2f}".format(end - start) + " seconds.")
def __init__(self,
List,
filename,
MaxLengthScale,
geometry,
inner=0,
outer=-1,
fulltrj=False):
self.List = List
self.wave_density = WaveDensity(self.List,
MaxLengthScale,
geometry,
inner=0,
outer=-1)
self.structure_factor = np.zeros(self.wave_density.n_wavenumbers,
dtype=np.float64)
block_loop(self.wave_density, self.List.unwrap_pos)
self.fulltrj = fulltrj
#print(self.wave_density.density[0])
self.filename = filename