Пример #1
0
 def sortKeys(self):
     """Sorts the dme list by upperChange"""
     a = zip(self._keys,nTzap(self.values(),'upperChange'))
     NTsort(a, 1, inplace=True)
     a.reverse()
     self._keys = nTzap(a,0)
Пример #2
0
#            (RES_LEVEL, 'PDBLST',  None,          'List of residues',                                          'List of residues'),
#            (RES_LEVEL, 'PL3CHK',  None,          'Side chain planarity with hydrogens attached',              'NA planarity'),
#            (RES_LEVEL, 'PLNCHK', 'planarities',  'Protein side chain planarities',                            'Protein SC planarity'),
#            (RES_LEVEL, 'PRECHK',  None,          'Missing backbone atoms.',                                   'Missing backbone atoms.'),
#            (RES_LEVEL, 'PUCCHK',  None,          'Ring puckering in Prolines',                                'Ring puckering in Prolines'),
#            (RES_LEVEL, 'QUACHK', 'packingQuality1','Directional Atomic Contact Analysis, aka 1st generation packing quality', 'Packing quality'),
#            (RES_LEVEL, 'RAMCHK', 'ramachandran', 'Ramachandran Z-score',                                      'Ramachandr.' ),
#            (RES_LEVEL, 'ROTCHK', 'rotamer',      'Rotamers',                                                  'Rotamer normality'),
#            (RES_LEVEL, 'SCOLST',  None,          'List of symmetry contacts',                                 'List of symmetry contacts'),
#            (RES_LEVEL, 'TO2CHK',  None,          'Missing C-terminal groups',                                 'Missing C-terminal groups'),
#            (RES_LEVEL, 'TOPPOS',  None,          'Ligand without know topology',                              'Ligand without know topology'),
#            (RES_LEVEL, 'TORCHK',  None,          'Unknown check',                                             'Unknown check'),
#            (RES_LEVEL, 'WIOPAC',  None,          'Water packing',                                              'Water packing')
]

cingNameDict  = NTdict( zip( nTzap(nameDefs,1), nTzap(nameDefs,2)) )
nameDict      = NTdict( zip( nTzap(nameDefs,1), nTzap(nameDefs,3)) )
shortNameDict = NTdict( zip( nTzap(nameDefs,1), nTzap(nameDefs,4)) )
cingNameDict.keysformat()
nameDict.keysformat()
shortNameDict.keysformat()

wiPlotList = []
# GV: moved to outer level to not always call createHtmlWhatif
wiPlotList.append( ('_01_backbone_chi','QUA/RAM/BBC/C12') )
wiPlotList.append( ('_02_bond_angle','BND/ANG/NQA/PLNCHK') )
wiPlotList.append( ('_03_steric_acc_flip','BMP/ACC/FLP/CHI') )


# Whatif id's for summary; will be keys in molecule[WHATIF_STR] dict
# Make them available to 'outside world through the Whatif class
Пример #3
0
 def zap(self, byItem):
     return nTzap(self.values(), byItem)