PEATDB/Ekin/Titration.py
def compareCSPCurves(self, E1, E2):
        """Get normalised rmsd between 2 ekin proj"""
        rmsdvals={}
        for d1 in E1.datasets:
            ed1 = E1.getDataset(d1)
            r = ed1['res_num']
            if not r in E2.datasets:
                continue
            ed2 = E2.getDataset(r)
            x1,y1 = ed1.getxy()
            x2,y2 = ed2.getxy()
            #offset y1 to zero

            #get rmsd, we assume x pts. match
            errs = sum([math.pow(i[0]-i[1],2) for i in zip(y1,y2)])
            nrmsd = math.sqrt(errs/len(y1)) / (max(y1)-min(y1))
            rmsdvals[r] = nrmsd
        return rmsdvals
Get normalised rmsd between 2 ekin proj
Get normalised rmsd between 2 ekin proj
Get normalised rmsd between 2 ekin proj
def compareCSPCurves(self, E1, E2):
        rmsdvals={}
        for d1 in E1.datasets:
            ed1 = E1.getDataset(d1)
            r = ed1['res_num']
            if not r in E2.datasets:
                continue
            ed2 = E2.getDataset(r)
            x1,y1 = ed1.getxy()
            x2,y2 = ed2.getxy()
            errs = sum([math.pow(i[0]-i[1],2) for i in zip(y1,y2)])
            nrmsd = math.sqrt(errs/len(y1)) / (max(y1)-min(y1))
            rmsdvals[r] = nrmsd
        return rmsdvals
def compareCSPCurves ( self , E1 , E2 ) : rmsdvals = { } for d1 in E1 . datasets : ed1 = E1 . getDataset ( d1 ) r = ed1 [ 'res_num' ] if not r in E2 . datasets : continue ed2 = E2 . getDataset ( r ) x1 , y1 = ed1 . getxy ( ) x2 , y2 = ed2 . getxy ( ) errs = sum ( [ math . pow ( i [ 0 ] - i [ 1 ] , 2 ) for i in zip ( y1 , y2 ) ] ) nrmsd = math . sqrt ( errs / len ( y1 ) ) / ( max ( y1 ) - min ( y1 ) ) rmsdvals [ r ] = nrmsd return rmsdvals
Get normalised rmsd between 2 ekin proj
Get normalised rmsd between 2 ekin proj
"""Get normalised rmsd between 2 ekin proj""" #offset y1 to zero #get rmsd, we assume x pts. match
self
E1
E2