def txt_rdf(iter, molecule1, molecule2):
if molecule2 > 0:
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf("rdf.%d.%d" % (molecule1, molecule2), "rdf_%d.%d.%d" % (iter-1, molecule1, molecule2))
print iter, " for particles ", molecule1, molecule2, "ave. diff: %f, quad. diff: %f" % (d3, d4)
else:
ave_diff_tot = 0.0
quad_diff_tot = 0.0
for i in xrange(1, molecule1+1):
for j in xrange(i, molecule1+1):
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf("rdf.%d.%d" % (i, j), "rdf_%d.%d.%d" % (iter-1, i, j))
ave_diff_tot += d3
quad_diff_tot += d4
#print iter, i, j, "ave.: %f, quad.: %f" % (d3, d4)
print iter, "Average difference (total): %f, Squared difference (total): %f" % (ave_diff_tot, quad_diff_tot)
def add_rdf_plot(iter, molecule1, molecule2, row, column, index, fig):
print "add_rdf_plot: ", iter, molecule1, molecule2, "d1: rdf.%d.%d" % (
molecule1, molecule2), "d2: rdf_%d.%d.%d" % (iter - 1, molecule1,
molecule2)
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf(
"rdf.%d.%d" % (molecule1, molecule2),
"rdf_%d.%d.%d" % (iter - 1, molecule1, molecule2),
averaging="no")
ax2 = fig.add_subplot(row, column, index)
ax2.plot(d1[:, 0], d1[:, 2], label="target %d %d" % (molecule1, molecule2))
ax2.plot(d2[:, 0], d2[:, 1], label="fit iteration %d" % (iter - 1))
# ax2.plot(d2[:,0],np.absolute(d3), label="error iteration %d" % (iter-1)) #plot the error if needed:
y_coord = (pylab.ylim())[1] - 0.1
ax2.text(0.1,
y_coord,
"ave. diff: %f, quad. diff: %f" %
(np.average(np.absolute(d3)), np.average(d4)),
style='italic')
set_small_legend()
def txt_rdf(iter, molecule1, molecule2):
if molecule2 > 0:
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf(
"rdf.%d.%d" % (molecule1, molecule2),
"rdf_%d.%d.%d" % (iter - 1, molecule1, molecule2))
print iter, " for particles ", molecule1, molecule2, "ave. diff: %f, quad. diff: %f" % (
d3, d4)
else:
ave_diff_tot = 0.0
quad_diff_tot = 0.0
for i in xrange(1, molecule1 + 1):
for j in xrange(i, molecule1 + 1):
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf(
"rdf.%d.%d" % (i, j), "rdf_%d.%d.%d" % (iter - 1, i, j))
ave_diff_tot += d3
quad_diff_tot += d4
#print iter, i, j, "ave.: %f, quad.: %f" % (d3, d4)
print iter, "Average difference (total): %f, Squared difference (total): %f" % (
ave_diff_tot, quad_diff_tot)
def add_rdf_plot(iter, molecule1, molecule2, row, column, index, fig):
print "add_rdf_plot: ", iter, molecule1, molecule2, "d1: rdf.%d.%d" % (molecule1, molecule2), "d2: rdf_%d.%d.%d" % (iter-1, molecule1, molecule2)
d1, d2, d3, d4 = lmp_io.load_target_and_cg_rdf("rdf.%d.%d" % (molecule1, molecule2), "rdf_%d.%d.%d" % (iter-1, molecule1, molecule2), averaging="no")
ax2 = fig.add_subplot(row, column, index)
ax2.plot(d1[:,0],d1[:,2], label="target %d %d" % (molecule1, molecule2))
ax2.plot(d2[:,0],d2[:,1], label="fit iteration %d" % (iter-1))
# ax2.plot(d2[:,0],np.absolute(d3), label="error iteration %d" % (iter-1)) #plot the error if needed:
y_coord = (pylab.ylim())[1] - 0.1
ax2.text(0.1, y_coord, "ave. diff: %f, quad. diff: %f" % (np.average(np.absolute(d3)), np.average(d4)), style='italic')
set_small_legend()
