diff --git a/src/afnmr/getshifts-demon b/src/afnmr/getshifts-demon index 3eeff31..acba69b 100755 --- a/src/afnmr/getshifts-demon +++ b/src/afnmr/getshifts-demon @@ -37,6 +37,14 @@ if( $reference eq "seg0" ){ $ref{"P"} = 300.0; $ref{"S"} = 0.0; $ref{"F"} = 130.3; #CFCl3 +} elsif( $reference eq "ref_seg1" ){ + $reference_set = "OLYP ref_seg1 "; + $ref{"H"} = 33.3; # TMS + $ref{"C"} = 181.3; # TMS + $ref{"N"} = 253.6; # CH3NO2 + 380.5 + $ref{"P"} = 300.0; + $ref{"S"} = 0.0; + $ref{"F"} = 137.4; #CFCl3 } if( $basename eq "header" ){ diff --git a/src/afnmr/plotshifts.py b/src/afnmr/plotshifts.py index 85a3f4a..12944c0 100755 --- a/src/afnmr/plotshifts.py +++ b/src/afnmr/plotshifts.py @@ -1,5 +1,5 @@ -#!/usr/bin/env python2 -from __future__ import division +#!/usr/bin/env python3 + from argparse import ArgumentParser from collections import OrderedDict @@ -240,7 +240,7 @@ def calc_rmse(x, y): if opt.details: nucdata[key] = (xdata, ydata) - if opt.legend and len(datapoints.keys()) > 1: + if opt.legend and len(list(datapoints.keys())) > 1: marker, color = symbols[i%LS], colors[i%LC] else: marker, color = symbols[0], colors[3] @@ -288,28 +288,28 @@ def calc_rmse(x, y): ax.text(opt.rlab[2*ii], opt.rlab[2*ii+1], lab, fontsize=fontsizes['label'], transform=ax.transAxes) - print 'Plot %d' % ii - print '--------------------------------' - print 'Linear regression:' - print ' Slope = %.2f' % m - print ' Intercept = %.2f' % b - print ' Corr.Coef = %.3f' % r - print ' 2' - print ' R = %.3f' % (r * r) - print ' p = %.4f' % p - print ' Std. Err. = %.4f' % stderr - print ' RMSE = %.4f' % rmse + print('Plot %d' % ii) + print('--------------------------------') + print('Linear regression:') + print(' Slope = %.2f' % m) + print(' Intercept = %.2f' % b) + print(' Corr.Coef = %.3f' % r) + print(' 2') + print(' R = %.3f' % (r * r)) + print(' p = %.4f' % p) + print(' Std. Err. = %.4f' % stderr) + print(' RMSE = %.4f' % rmse) if opt.details: # Now print out the R^2 and RMSE for each type of nucleus - print '' - print 'Nucleus | R^2 | RMSE' - print '--------+--------+-------' + print('') + print('Nucleus | R^2 | RMSE') + print('--------+--------+-------') for key in nucdata: xdata, ydata = nucdata[key] m, b, r, p, stderr = linregress(xdata, ydata) - print ' %-4s | %.4f | %.4f' % (key, r*r, calc_rmse(xdata, ydata)) - print '' - print '--------------------------------' + print(' %-4s | %.4f | %.4f' % (key, r*r, calc_rmse(xdata, ydata))) + print('') + print('--------------------------------') if len(pls) > 1 and opt.legend: if opt.printstats: