extract_espresso_atom_types.py
88a33edb5022master

extract_espresso_atom_types.py
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			#!/usr/bin/env python

			import sys

			def main():
			for line_orig in sys.stdin:
			line = line_orig.rstrip('\n')
			comment = ''
			if '#' in line_orig:
			ic = line.find('#')
			line = line_orig[:ic]
			comment = ' '+line_orig[ic:].rstrip('\n')

			tokens = line.strip().split()
			if len(tokens) > 2:
			atomid = -1
			atomtype = -1
			pos_found = False
			for i in range(0,len(tokens)):
			if (tokens[i] == 'part') and (i+1 < len(tokens)):
			atomid = tokens[i+1]
			elif (tokens[i] == 'type') and (i+1 < len(tokens)):
			atomtype = tokens[i+1]
			elif (tokens[i] == 'pos') and (i+2 < len(tokens)):
			pos_found = True
			if (atomid != -1) and (atomtype != -1) and pos_found:
			sys.stdout.write(atomid+' '+atomtype+'\n')

			if __name__ == "__main__":
			main()