def read_pdb(filename):
	
	with open(filename, 'r') as file:
		strline_L = file.readlines()
		# print(strline_L)

	X_list = list()
	Y_list = list()
	Z_list = list()
	atomtype_list = list()
	for strline in strline_L:
		# removes all whitespace at the start and end, including spaces, tabs, newlines and carriage returns
		stripped_line = strline.strip()

		line_length = len(stripped_line)
		# print("Line length:{}".format(line_length))
		if line_length < 78:
			print("ERROR: line length is different. Expected>=78, current={}".format(line_length))
		
		X_list.append(float(stripped_line[30:38].strip()))
		Y_list.append(float(stripped_line[38:46].strip()))
		Z_list.append(float(stripped_line[46:54].strip()))

		atomtype = stripped_line[76:78].strip()
		if atomtype == 'C':
			atomtype_list.append('h') # 'h' means hydrophobic
		else:
			atomtype_list.append('p') # 'p' means polar

	return X_list, Y_list, Z_list, atomtype_list


X_list, Y_list, Z_list, atomtype_list=read_pdb("/Users/mustafauo/Dropbox/NUS_Academic/NUS_2018_2019_1/CS5242/project/data/training_data/2060_lig_cg.pdb")
# X_list, Y_list, Z_list, atomtype_list=read_pdb("training_first_100_samples/0001_pro_cg.pdb")
# X_list, Y_list, Z_list, atomtype_list=read_pdb("training_first_100_samples/0001_lig_cg.pdb")
print(X_list)
print(Y_list)
print(Z_list)
print(atomtype_list)