PEATDB/plugins/titranalysis.py
def titDBUtils(self, DB=None, col=None, prot=None, a=None, E=None,
                    refit=False, addmeta=False, getexperrs=False,
                    yuncert=None):
        """Add some meta and refit all for an ekin prj or a rec/field in db"""
        if E==None and DB != None:
            E = DB[prot][col]
            E.checkDatasets()
        t = TitrationAnalyser()
        if refit == True:
            models = ['Linear', '1 pKa 2 Chemical shifts',
                        '2 pKas, 3 Chemical shifts',
                        '3 pKas, 4 Chemical shifts']
            E = t.findBest(E, models, geterrs=False)
        if addmeta == True:
            E = t.setMetaInfo(E, atom=a)
        if getexperrs == True:
            if yuncert == None:
                print 'No value for Y uncertainty!, please supply it'
                return
            print 'Using %s for y uncertainty.' %yuncert
            print
            E = t.getExpErrs(E, xuncert=0.1, yuncert=yuncert)
        self.save(DB, col, prot, E)
        #DB.commit('refit/added meta info')
        return E
Add some meta and refit all for an ekin prj or a rec/field in db
Add some meta and refit all for an ekin prj or a rec/field in db
Add some meta and refit all for an ekin prj or a rec / field in db
def titDBUtils(self, DB=None, col=None, prot=None, a=None, E=None,
                    refit=False, addmeta=False, getexperrs=False,
                    yuncert=None):
        if E==None and DB != None:
            E = DB[prot][col]
            E.checkDatasets()
        t = TitrationAnalyser()
        if refit == True:
            models = ['Linear', '1 pKa 2 Chemical shifts',
                        '2 pKas, 3 Chemical shifts',
                        '3 pKas, 4 Chemical shifts']
            E = t.findBest(E, models, geterrs=False)
        if addmeta == True:
            E = t.setMetaInfo(E, atom=a)
        if getexperrs == True:
            if yuncert == None:
                print 'No value for Y uncertainty!, please supply it'
                return
            print 'Using %s for y uncertainty.' %yuncert
            print
            E = t.getExpErrs(E, xuncert=0.1, yuncert=yuncert)
        self.save(DB, col, prot, E)
        return E
def titDBUtils ( self , DB = None , col = None , prot = None , a = None , E = None , refit = False , addmeta = False , getexperrs = False , yuncert = None ) : if E == None and DB != None : E = DB [ prot ] [ col ] E . checkDatasets ( ) t = TitrationAnalyser ( ) if refit == True : models = [ 'Linear' , '1 pKa 2 Chemical shifts' , '2 pKas, 3 Chemical shifts' , '3 pKas, 4 Chemical shifts' ] E = t . findBest ( E , models , geterrs = False ) if addmeta == True : E = t . setMetaInfo ( E , atom = a ) if getexperrs == True : if yuncert == None : print 'No value for Y uncertainty!, please supply it' return print 'Using %s for y uncertainty.' % yuncert print E = t . getExpErrs ( E , xuncert = 0.1 , yuncert = yuncert ) self . save ( DB , col , prot , E ) return E
Add some meta and refit all for an ekin prj or a rec/field in db
Add some meta and refit all for an ekin prj or a rec / field in db
"""Add some meta and refit all for an ekin prj or a rec/field in db""" #DB.commit('refit/added meta info')
self
DB
col
prot
a
E
refit
addmeta
getexperrs
yuncert