import os
import sys
from extract_pts import *
import numpy

PDB = sys.argv[1]
list_name = sys.argv[2]

PDB_list = list(open('../data/User/'+PDB+'.pdb'))
key_res_list = list(open('../data/User/'+list_name))
out_file = open('../data/User/'+PDB+'_XXX.ptf','w')

[ID_dict,all_pos, all_lines, all_atom_type, PDB_entries] = grab_PDB(PDB_list)
chain = 'A' # in VISTA.pdb for example. We rename it to 1xxx.pdb because the FEATURE program assumes a 4 letter code 


for line in key_res_list:
	ele = line.split()
	res_no = int(ele[0])
	res = ele[1]
	chain_ID=(chain,res_no)
	res_atoms = ID_dict[chain_ID]
	res_type = res_atoms[0].res
	get_position=get_position_dict(res_atoms)
	func_clusters = res_to_key_atom[res_type]
	for func_atoms in func_clusters:
		ctr = []
		for func_atom in func_atoms:
			if func_atom in get_position.keys():
				ctr.append(get_position[func_atom])

		ctr = numpy.mean(ctr,axis=0)
		out_file.write(PDB+'\t'+str("%.2f" % ctr[0])+'\t'+str("%.2f" % ctr[1])+'\t'+str("%.2f" % ctr[2])+'\t'+'#'+'\t'+chain+'\t'+res_type+'\t'+str(res_no)+'\n')