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[pull] master from dacase:master #7

Merged
merged 4 commits into from
Jul 9, 2020
Merged

[pull] master from dacase:master #7

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1f1e804
2to3 conversion
dacase Jul 9, 2020
695e961
force use of python3
dacase Jul 9, 2020
a99f4cc
add a ref_seg1 reference shielding
dacase Jul 9, 2020
3a9b342
Merge branch 'master' of github.com:dacase/afnmr
dacase Jul 9, 2020
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8 changes: 8 additions & 0 deletions src/afnmr/getshifts-demon
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Original file line number Diff line number Diff line change
Expand Up @@ -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" ){
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40 changes: 20 additions & 20 deletions src/afnmr/plotshifts.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
#!/usr/bin/env python2
from __future__ import division
#!/usr/bin/env python3


from argparse import ArgumentParser
from collections import OrderedDict
Expand Down Expand Up @@ -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]
Expand Down Expand Up @@ -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:
Expand Down