lammps/tools/moltemplate/common/amber/amberparm_mass_to_lt.py

20 lines
483 B
Python
Executable File

#!/usr/bin/env python
import sys
lines_gaff = sys.stdin.readlines()
sys.stdout.write(' write_once(\"Data Masses\") {\n')
for i in range(0, len(lines_gaff)):
line = lines_gaff[i]
tokens= line.split()
atype = tokens[0]
mass=tokens[1]
# what is the next number? (the one in tokens[2]?)
comments=' '.join(tokens[3:])
sys.stdout.write(' @atom:'+atype+' '+mass+' # '+comments+'\n')
sys.stdout.write(' } # (end of masses)\n')
sys.stdout.write('\n')