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Fix deconvolution parameters #22

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Fix deconvolution parameters #22

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601cd6c
fix 'acqtime' handing in _plot_deconv_array()
jmrohwer Dec 12, 2025
f27691f
add 'roll' kw to 3D plots
jmrohwer Dec 12, 2025
859e968
fix bounds on deconv parameters
jmrohwer Dec 12, 2025
7d859cb
fix indentation !minor
jmrohwer Dec 12, 2025
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4 changes: 2 additions & 2 deletions nmrpy/data_objects.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1067,8 +1067,8 @@ def _f_fitp(cls, data, peaks, frac_gauss=None, method='leastsq'):
params[par_name].max = 1.0
if frac_gauss is not None:
params[par_name].vary = False
#if 'sigma' in par_name or 'hwhm' in par_name:
# params[par_name].max = 0.01*current_parset['amplitude']
if 'sigma' in par_name or 'hwhm' in par_name:
params[par_name].max = 0.1*current_parset['amplitude'] / data.max() * len(data)
if 'amplitude' in par_name:
params[par_name].max = 2.0*data.max()

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19 changes: 12 additions & 7 deletions nmrpy/plotting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -172,7 +172,8 @@ def _plot_deconv_array(self, fids,
figsize=[9, 6],
lw=0.3,
azim=-90,
elev=20,
elev=20,
roll=0,
filename=None):

if lower_index is None:
Expand Down Expand Up @@ -213,7 +214,7 @@ def _plot_deconv_array(self, fids,

xlabel = 'PPM (%.2f MHz)'%(params['reffrq'])
ylabel = 'min.'
if 'acqtime_array' in fids[0]._params.keys():
if type(fids[0]._params['acqtime']) in (float, numpy.float64):
# New NMRpy _params structure
minutes = [fids[i]._params['acqtime'] for i in range(lower_index, upper_index)]
else:
Expand All @@ -227,7 +228,8 @@ def _plot_deconv_array(self, fids,
ylabel=ylabel,
lw=lw,
azim=azim,
elev=elev,
elev=elev,
roll=roll,
)
if filename is not None:
self.fig.savefig(filename, format='pdf')
Expand All @@ -243,7 +245,8 @@ def _plot_array(self, data, params,
figsize=(9, 6),
lw=0.3,
azim=-90,
elev=20,
elev=20,
roll=0,
filled=False,
show_zticks=False,
labels=None,
Expand Down Expand Up @@ -305,7 +308,8 @@ def _plot_array(self, data, params,
ylabel=ylabel,
lw=lw,
azim=azim,
elev=elev,
elev=elev,
roll=roll,
)
if filename is not None:
self.fig.savefig(filename, format='pdf')
Expand All @@ -329,7 +333,8 @@ def _generic_array_plot(self, x, y, zlist,
lower_lim=None,
lw=0.3,
azim=-90,
elev=20,
elev=20,
roll=0,
figsize=[5,5],
show_zticks=False,
labels=None,
Expand Down Expand Up @@ -357,7 +362,7 @@ def _generic_array_plot(self, x, y, zlist,


fig = plt.figure(figsize=figsize)
ax = fig.add_subplot(111, projection='3d', azim=azim, elev=elev)
ax = fig.add_subplot(111, projection='3d', azim=azim, elev=elev, roll=roll)

for data_n in range(len(zlist)):
data = zlist[data_n]
Expand Down