for c in Waters:
print >> myfile, ' '
peakcount = systems[(b, c)]
shift = peak[peakcount]
print >> myfile2, '{0} {1} {2}'.format('#File:', b, c)
for d in frange(start_time, end_time, 0.5):
l = d + 0.5
l = str(l)
d = str(d)
xvg = XVG()
filename = 'g_rad_dmap_%dpc_w%d_%sns_%sns.xvg'%(b,c,d,l, )
if not os.path.isfile(filename):
print >> myfile, '{0} {1} {2}'.format(filename, 'nan', 'nan')
print >> myfile2, '{0} {1}'.format('nan', 'nan')
continue
xvg.read(filename)
input = xvg.array
x = input[0]
# Here we create the array "zcoord" with the z-coordinates of the slices subtracting the shift value.
slicestotal = len(input) - 1
S = ZLENGTH/ slicestotal
zcoord = np.zeros(len(input)-1)
for i in range(1,len(input)):
zcoord[i-1] = (S *(i-1))-shift
# We set the number of the first slice as "zeroslice", which will be used later for leaving the first 8nm above the surface out of the fitted data.
zeroslice = 0
cnt = 0
for slicepos in zcoord:
if slicepos >= 0.0:
zeroslice = cnt
