Ejemplos de MDanalysis.angularDistribution en Python

Ejemplo n.º 1

Archivo: MDmanager (Andres-MacBook-Air's conflicted copy 2015-09-15).py Proyecto: AndreDouzette/MolecularDynamics

	def angularDistribution(this, bins, states = "all", simulation = -1, label = ''):
		print "Calculating angular distribution";
		length = this.stateNumbers[simulation];
		runName = this.simulations[simulation];
		mdf.combine(runName, length);
		angle, angleDistribution = mda.angularDistribution(bins, runName, length, states);
		mdplot.plotAngularDistribution(this.path, angleDistribution, angle*180/np.pi, label = label);
		return angle, angleDistribution;

Ejemplo n.º 2

Archivo: MDmanager.py Proyecto: AndreDouzette/MolecularDynamics

	def angularDistribution(this, bins, states = "all", simulation = -1, label = ''):
		print "Calculating angular distribution";
		length = this.stateNumbers[simulation];
		runName = this.simulations[simulation];
		mdf.combine(runName, length);
		angle, angleDistribution = mda.angularDistribution(bins, runName, length, states);
		
		datadirname = this.path + "/data/";
		if(not os.path.exists(datadirname)):
			os.makedirs(datadirname);
		#end
		
		np.save(datadirname + "/angle" + label + ".npy", angle);
		np.save(datadirname + "/angleData" + label + ".npy", angleDistribution);
		
		# mdplot.plotAngularDistribution(this.path, angleDistribution, angle*180/np.pi, label = label);
		return angle, angleDistribution;