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()