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from tkinter import *
class charge_mon(Frame):
def __init__(self):
Frame.__init__(self)
self.master.title('Charge monitor')
height=800
width=2000
self.width=width
self.cv=Canvas(self.master,bd=5,bg='white',
width=width,
height=height,
scrollregion=(0,0,width,height))
self.cv.grid(row=0,column=0)
self.calc=0
self.seqstart=200
self.text=''
return
def init_protein(self,pkaroutines):
# Initialize the protein
# count the number of residues
self.numres=0
for chain in pkaroutines.protein.chains:
for residue in chain.residues:
self.numres=self.numres+1
self.numres=float(self.numres)
#
self.cv.create_text(0,self.calc,text='Setup',anchor='nw')
x_count=self.seqstart
self.res_pos={}
for chain in pkaroutines.protein.chains:
for residue in chain.residues:
if residue.name=='ASP' or residue.name=='GLU':
fill='red'
elif residue.name=='LYS' or residue.name=='ARG':
fill='blue'
else:
fill='black'
self.cv.create_text(x_count,self.calc,text='%3d' %residue.resSeq,anchor='nw',fill=fill)
self.res_pos[residue.resSeq]=x_count
x_count=x_count+int((self.width-100)/self.numres)
self.calc=self.calc+15
self.master.update()
return
def set_calc(self,text):
self.text=text
return
def display_charges(self,charge_list):
#
# Print the calc
#
self.cv.create_text(0,self.calc,text=self.text,anchor='nw')
charges={}
for resnum,atomname,charge in charge_list:
if resnum not in charges:
charges[resnum]=[]
charges[resnum].append(charge)
#
# Sum all charges
#
for res in list(charges.keys()):
non_zero=None
sum=0.0
for crg in charges[res]:
sum=sum+crg
if crg!=0.0:
non_zero=1
if non_zero:
charges[res]=sum
else:
charges[res]=None
#
#
#
later=[]
for resid in list(charges.keys()):
x_count=self.res_pos[resid]
if charges[resid] is None:
fill='white'
elif abs(charges[resid])<0.001:
fill='grey'
elif abs(charges[resid]-1.0)<0.001:
fill='blue'
elif abs(charges[resid]+1.0)<0.001:
fill='red'
else:
fill='yellow'
self.cv.create_rectangle(x_count,self.calc,x_count+int((self.width-100)/self.numres),self.calc+10,fill=fill)
if fill=='yellow':
later.append([x_count,'%4.2f' %charges[resid],resid])
#
# Print all the wrong charges
#
for x_count,text,resid in later:
self.cv.create_text(x_count,self.calc,text=text,anchor='nw',fill='black')
print('!!Wrong charge: %s %s' %(text,str(resid)))
#
# Update and increment row
#
self.master.update()
self.calc=self.calc+15
return
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