diff --git a/processing/post/addCompatibilityMismatch.py b/processing/post/addCompatibilityMismatch.py index 44d2d199b..0e13cd317 100755 --- a/processing/post/addCompatibilityMismatch.py +++ b/processing/post/addCompatibilityMismatch.py @@ -26,22 +26,13 @@ parser.add_option('--no-volume','-v', dest='noVolume', action='store_false', help='do not calculate volume mismatch') parser.add_option('-c','--coordinates', dest='coords', metavar='string', help='column heading for coordinates [%default]') -parser.add_option('-f','--defgrad', dest='defgrad', metavar='string', - help='column heading for coordinates [%defgrad]') -parser.set_defaults(noVolume = False) -parser.set_defaults(noShape = False) -parser.set_defaults(coords = 'ipinitialcoord') -parser.set_defaults(defgrad = 'f') +parser.add_option('-f','--defgrad', dest='defgrad', metavar='string ', + help='column heading for coordinates [%default]') +parser.set_defaults(coords = 'ipinitialcoord') +parser.set_defaults(defgrad = 'f') (options,filenames) = parser.parse_args() -datainfo = { # list of requested labels per datatype - 'defgrad': {'len':9, - 'label':[]}, - } - -datainfo['defgrad']['label'].append(options.defgrad) - # ------------------------------------------ setup file handles ------------------------------------ files = [] for name in filenames: @@ -79,18 +70,10 @@ for file in files: max(map(float,coords[2].keys()))-min(map(float,coords[2].keys())),\ ],'d') # size from bounding box, corrected for cell-centeredness - for i, points in enumerate(grid): - if points == 1: - options.packing[i] = 1 - options.shift[i] = 0 - mask = np.ones(3,dtype=bool) - mask[i]=0 - size[i] = min(size[mask]/grid[mask]) # third spacing equal to smaller of other spacing - N = grid.prod() # --------------- figure out columns to process --------------------------------------------------- - key = '1_%s'%datainfo['defgrad']['label'][0] + key = '1_%s'%options.defgrad if key not in table.labels: file['croak'].write('column %s not found...\n'%key) continue