Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ParseParticles_split_forward_backward_Actions
      
      
      
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| 1 | import pyMoleCuilder as mol
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| 2 | import re, os, sys
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| 3 | 
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| 4 | cmds =  filter(lambda s: (s[0] != '_') and (s[0:11] != "PythonType_"), dir(mol))
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| 5 | 
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| 6 | # read options.dat
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| 7 | 
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| 8 | Defaults = {}
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| 9 | 
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| 10 | with open('options.dat') as f:
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| 11 |     for line in f:
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| 12 |         if len(line) > 0 and line[0] != '#':
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| 13 |             try:
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| 14 |               key, value = line.split('\t', 1)
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| 15 |             except ValueError:
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| 16 |               print "line needs two values, tab-separated: "+line
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| 17 |               sys.exit(1)
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| 18 |             value = value[1:-2] # remove quotes
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| 19 |         
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| 20 |             Defaults[key] = value
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| 21 | 
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| 22 | Allparams = []
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| 23 | 
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| 24 | def CheckParameters(docstring):
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| 25 |     result = 0
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| 26 |     params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
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| 27 | 
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| 28 |     for param in params:
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| 29 |         if not param in Allparams:
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| 30 |             Allparams.append(param)
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| 31 |             
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| 32 |             if not param in Defaults:
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| 33 |                 print >> sys.stderr, param # write missing default value to stderr
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| 34 |                 result = 1
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| 35 | 
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| 36 |     return result
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| 37 | 
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| 38 | result = 0
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| 39 | 
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| 40 | for cmd in cmds:
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| 41 |     print "Checking on %s" % cmd
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| 42 |     doc = eval('mol.%s.__doc__' % cmd)
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| 43 |     if CheckParameters(doc) == 1:
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| 44 |         result = 1
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| 45 |         
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| 46 | sys.exit(result)
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