Source Code for Module lib.structure.conversion

 1  ############################################################################### 
 2  #                                                                             # 
 3  # Copyright (C) 2003-2014 Edward d'Auvergne                                   # 
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 5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
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20  ############################################################################### 
21   
22   
23 -def get_proton_name(atom_num): 
24      """Return a valid PDB atom name of <4 characters. 
25   
26      @param atom_num:    The number of the atom. 
27      @type atom_num:     int 
28      @return:            The atom name to use in the PDB. 
29      @rtype:             str 
30      """ 
31   
32      # Init the proton first letters and the atom number folding limits. 
33      names = ['H', 'I', 'J', 'K', 'L', 'M', 'N', 'O', 'P', 'Q'] 
34      lims = [0, 1000, 2000, 3000, 4000, 5000, 6000, 7000, 8000, 9000, 10000] 
35   
36      # Loop over the proton names. 
37      for i in range(len(names)): 
38          # In the bounds. 
39          if atom_num >= lims[i] and atom_num < lims[i+1]: 
40              return names[i] + repr(atom_num - lims[i]) 
41