frag_pele/PlopRotTemp_S_2017/PlopRotTemp.py
def parse_nonbonded(rotamer_library):
  """
    Find Non bonded parameters inside
    the rotamer's library
  """
  NBN_lines = []
  with open(rotamer_library, 'r') as f:
    lines = f.readlines() 
    for i, line in enumerate(lines):
      line = line.strip('\n')
      if(line == 'NBON'):
        start_index = i+1
      elif(line == 'BOND'):
        end_index = i
    try:
      for i in range(start_index, end_index):
        NBN_lines.append(lines[i])
      return NBN_lines, start_index, end_index
    except NameError:
      print(ERROR_ROTAMER_LIB)

    Find Non bonded parameters inside
    the rotamer's library
  
Find Non bonded parameters inside
the rotamer's library
Find Non bonded parameters inside the rotamer ' s library
def parse_nonbonded(rotamer_library):
  NBN_lines = []
  with open(rotamer_library, 'r') as f:
    lines = f.readlines() 
    for i, line in enumerate(lines):
      line = line.strip('\n')
      if(line == 'NBON'):
        start_index = i+1
      elif(line == 'BOND'):
        end_index = i
    try:
      for i in range(start_index, end_index):
        NBN_lines.append(lines[i])
      return NBN_lines, start_index, end_index
    except NameError:
      print(ERROR_ROTAMER_LIB)
def parse_nonbonded ( rotamer_library ) : NBN_lines = [ ] with open ( rotamer_library , 'r' ) as f : lines = f . readlines ( ) for i , line in enumerate ( lines ) : line = line . strip ( '\n' ) if ( line == 'NBON' ) : start_index = i + 1 elif ( line == 'BOND' ) : end_index = i try : for i in range ( start_index , end_index ) : NBN_lines . append ( lines [ i ] ) return NBN_lines , start_index , end_index except NameError : print ( ERROR_ROTAMER_LIB )
Find Non bonded parameters inside
the rotamer's library
Find Non bonded parameters inside the rotamer ' s library
"""
    Find Non bonded parameters inside
    the rotamer's library
  """
rotamer_library