import os
testscriptdir = os.getcwd()
# Test reading/writing
print "Testing reading/writing dx files.."
dxfilename = os.path.join(testscriptdir, "data", "dxfiles",
"AlaDP_3DRISM_smallbuffer.dx.gz")
originalgrid = grid.dx2Grid(dxfilename)
maxvalue = originalgrid.distribution.max()
maxindices = tuple(np.argwhere(originalgrid.distribution == maxvalue)[0])
originalgrid.distribution[maxindices] = maxvalue * 2.0
originalgrid.writedx("modified.dx")
newgrid = grid.dx2Grid("modified.dx")
newmax = newgrid.distribution.max()
assert newmax == maxvalue * 2.0
#cleanup
os.remove("modified.dx")
# Test shells
print "Testing shell-related utilities.."
storedprecomputedshells = grid.readshellindices()
newshells = grid.precomputeshellindices(40)
for storedshell, newshell in zip(storedprecomputedshells, newshells):
for storedpoint, newpoint in zip(storedshell, newshell):
for storedindex, newindex in zip(storedpoint, newpoint):
assert storedindex == newindex
#matplotlib.pyplot.scatter(xset, rdfnearH, color="silver")
#matplotlib.pyplot.scatter(xset, rdfnearO, color="red")
#matplotlib.pyplot.scatter(xset, rdfnearH2, color="blue")
#matplotlib.pyplot.show()
#quit()
# Test reading/writing
print "Testing reading/writing dx files.."
originalgrid = grid.dx2Grid(dxfilename)
maxvalue = originalgrid.distribution.max()
maxindices = tuple(np.argwhere(originalgrid.distribution == maxvalue)[0])
originalgrid.distribution[maxindices] = maxvalue * 2.0
originalgrid.writedx("modified.dx")
newgrid = grid.dx2Grid("modified.dx")
newmax = newgrid.distribution.max()
assert newmax == maxvalue * 2.0
#cleanup
del originalgrid
del newgrid
os.remove("modified.dx")
# Test shells
print "Testing shell-related utilities.."
storedprecomputedshells = grid.readshellindices()
newshells = grid.precomputeshellindices(40)
for storedshell, newshell in zip(storedprecomputedshells, newshells):
for storedpoint, newpoint in zip(storedshell, newshell):
for storedindex, newindex in zip(storedpoint, newpoint):
assert storedindex == newindex