Ghost/epsmap2.py
def fill_actsite(self,depth,eps,mask):
        """Fill the active site to a specific depth with a dielectric value.
        Change only epsvalues that are different than mask"""
        bottom='A:0058:CD1'
        top=['A:0112:NH1','A:0062:CH2','A:0047:OG1'] # midpoint is max dist from bottom
        crds=[]
        for c in top:
            crds.append(P.getcoords(c))
        midpoint=sum(crds)/len(crds)
        print 'Midpoint',midpoint
        maxdist=midpoint-P.getcoords(bottom)
        print 'Max dist',maxdist
        #
        # Loop over all cubes and see which are in between bottom and midpoint
        #
        for cube in self.epsmap.cubes.keys():
            print self.epsmap.cubes[cube]
            stop
            
        return
Fill the active site to a specific depth with a dielectric value.
        Change only epsvalues that are different than mask
Fill the active site to a specific depth with a dielectric value.
Change only epsvalues that are different than mask
Fill the active site to a specific depth with a dielectric value . Change only epsvalues that are different than mask
def fill_actsite(self,depth,eps,mask):
        bottom='A:0058:CD1'
        top=['A:0112:NH1','A:0062:CH2','A:0047:OG1'] 
        crds=[]
        for c in top:
            crds.append(P.getcoords(c))
        midpoint=sum(crds)/len(crds)
        print 'Midpoint',midpoint
        maxdist=midpoint-P.getcoords(bottom)
        print 'Max dist',maxdist
         Loop over all cubes and see which are in between bottom and midpoint
        for cube in self.epsmap.cubes.keys():
            print self.epsmap.cubes[cube]
            stop
        return
def fill_actsite ( self , depth , eps , mask ) : bottom = 'A:0058:CD1' top = [ 'A:0112:NH1' , 'A:0062:CH2' , 'A:0047:OG1' ] crds = [ ] for c in top : crds . append ( P . getcoords ( c ) ) midpoint = sum ( crds ) / len ( crds ) print 'Midpoint' , midpoint maxdist = midpoint - P . getcoords ( bottom ) print 'Max dist' , maxdist for cube in self . epsmap . cubes . keys ( ) : print self . epsmap . cubes [ cube ] stop return
Fill the active site to a specific depth with a dielectric value.
Fill the active site to a specific depth with a dielectric value .
"""Fill the active site to a specific depth with a dielectric value.
        Change only epsvalues that are different than mask""" # midpoint is max dist from bottom # # Loop over all cubes and see which are in between bottom and midpoint #
self
depth
eps
mask