Ejemplo n.º 1
0
	def numberOfSilanol(this, A, t, simulation = -1, states = "all", label = ''):
		length = this.stateNumbers[simulation];
		runName = this.simulations[simulation];
		N = mda.silanolGroups(runName, length, states);
		if(states == "all"):
			states = np.arange(0, last + 1);
		#end
		print np.shape(N), np.shape(t);
		mdplot.plotSilanol(this.path, N, t, A, label = label);
		return t, N;
Ejemplo n.º 2
0
	def numberOfSilanol(this, simulation = -1, states = "all"):
		length = this.stateNumbers[simulation];
		runName = this.simulations[simulation];
		return mda.silanolGroups(runName, length, states);