def plotit(xs,ys,title,legends):
#
# Do it
#
num_points=0
for x in xs:
num_points=num_points+len(x)
print num_points,'data points'
#x=[1,2,3,4,5,6,7,8,9]
#y=[2,4,6,8,10,12,14,16,18]
mat_fix=[]
vec_fix=[]
for x in xs:
for point in x:
mat_fix.append([point,1.0])
for y in ys:
for point in y:
vec_fix.append(point)
import LinearAlgebra
sols,rsq,rank,junk=LinearAlgebra.linear_least_squares(Numeric.array(mat_fix),
Numeric.array(vec_fix))
slope=sols[0]
intercept=sols[1]
print rsq
rsq=float(rsq[0])
print 'Slope: %.2f, Intercept: %.2f, R^2: %.2f' %(slope,intercept,rsq)
file=dislin_driver.graf_mult3(xs,ys,title,'Simple E','PBE_ene',legends)
return
dists.append(dist)
epses_all.append(epses)
epses_dpKa_all.append(epses_dpKa)
print nummuts
muts=muts+nummuts
#
# Now for multiple mutations
#
#x,y=analyse_one_pdbfile(filename,'/home/nielsen/pKa-design/done_distnummuts/bigdict')
#xs_mult.append(x)
#ys_mult.append(y)
#
# Plot real effective eps
#
import dislin_driver
filename=dislin_driver.graf_mult3(xs=epses_dpKa_all,ys=epses_all,title='Effective dielectric constant for single mutations',legends=names,x_legend='distance (A)',y_legend='Effective dielectric constant')
#
# Plot it
#
count=0
for x in xs_single:
count=count+len(x)
print 'Number of delta pKa values',count
stop
import dislin_driver
#filename=dislin_driver.graf_mult3(xs=xs_single,ys=ys_single,title='pKa shifts for single mutations',legends=names,x_legend='dpKa (dphi/ln10)',y_legend='dpKa')
#
# Plot dpKa vs distance
#
filename=dislin_driver.graf_mult3(xs=dists,ys=ys_single,title='Distance dependence of dpKas',
print nummuts
muts = muts + nummuts
#
# Now for multiple mutations
#
#x,y=analyse_one_pdbfile(filename,'/home/nielsen/pKa-design/done_distnummuts/bigdict')
#xs_mult.append(x)
#ys_mult.append(y)
#
# Plot real effective eps
#
import dislin_driver
filename = dislin_driver.graf_mult3(
xs=epses_dpKa_all,
ys=epses_all,
title='Effective dielectric constant for single mutations',
legends=names,
x_legend='distance (A)',
y_legend='Effective dielectric constant')
#
# Plot it
#
count = 0
for x in xs_single:
count = count + len(x)
print 'Number of delta pKa values', count
stop
import dislin_driver
#filename=dislin_driver.graf_mult3(xs=xs_single,ys=ys_single,title='pKa shifts for single mutations',legends=names,x_legend='dpKa (dphi/ln10)',y_legend='dpKa')
#