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