spinlab 0.0.0__tar.gz → 0.0.2__tar.gz

spinlab-0.0.2/MANIFEST.in

@@ -0,0 +1 @@
+include spinlab/config/spinlab.cfg

{spinlab-0.0.0/SpinLab.egg-info → spinlab-0.0.2}/PKG-INFO

@@ -1,12 +1,13 @@
 Metadata-Version: 2.4
 Name: spinlab
-Version: 0.0.0
+Version: 0.0.2
 Summary: SpinLab - Bringing the Power of Python to NMR-EPR Spectroscopy
 License-Expression: MIT
 Keywords: ODNP,DNP,Spin,NMR,EPR
 Classifier: Development Status :: 3 - Alpha
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt

{spinlab-0.0.0 → spinlab-0.0.2/SpinLab.egg-info}/PKG-INFO

@@ -1,12 +1,13 @@
 Metadata-Version: 2.4
 Name: spinlab
-Version: 0.0.0
+Version: 0.0.2
 Summary: SpinLab - Bringing the Power of Python to NMR-EPR Spectroscopy
 License-Expression: MIT
 Keywords: ODNP,DNP,Spin,NMR,EPR
 Classifier: Development Status :: 3 - Alpha
 Classifier: Programming Language :: Python :: 3.10
 Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
 Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt

{spinlab-0.0.0 → spinlab-0.0.2}/SpinLab.egg-info/SOURCES.txt

@@ -19,6 +19,7 @@ spinlab/analysis/relaxation_fit.py
 spinlab/analysis/simulate_enhancement_profiles.py
 spinlab/config/__init__.py
 spinlab/config/config.py
+spinlab/config/spinlab.cfg
 spinlab/constants/__init__.py
 spinlab/constants/constants.py
 spinlab/constants/mrProperties.py

{spinlab-0.0.0 → spinlab-0.0.2}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "spinlab"
-version = "0.0.0"
+version = "0.0.2"
 description = "SpinLab - Bringing the Power of Python to NMR-EPR Spectroscopy"
 readme = "README.md"
 requires-python = ">=3.10"
@@ -8,14 +8,21 @@ classifiers = [
     "Development Status :: 3 - Alpha",
     "Programming Language :: Python :: 3.10",
     "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
 ]
 license = "MIT"
 license-files = ["LICENSE.txt"]
 keywords = ["ODNP", "DNP", "Spin", "NMR", "EPR"]
 
 [tool.setuptools.packages.find]
-include = ["spinlab*"]
+include = ["spinlab*", "spinlab"]
 
 [build-system]
 requires = ["setuptools", "numpy >= 2.0.0", "scipy>=1.14.0", "matplotlib>=3.9.0", "h5py>=3.11.0"]
 build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.package-data]
+mypkg = ["*.cfg"]

spinlab-0.0.2/spinlab/config/spinlab.cfg

@@ -0,0 +1,321 @@
+[COLORS]
+
+# Bruker Color Scheme
+primary1    = #054169
+primary2    = #0071BC
+secondary1  = #737373
+secondary2  = #A0A0A0
+accent      = #FF9300
+
+# Legacy Bridge12 Color Scheme
+# primary1    = #46812B
+# primary2    = #67AE3E
+# secondary1  = #4D4D4F
+# secondary2  = #A7A9AC
+# accent      = #F37021
+
+
+[SI_SCALING]
+T = 1e12
+G = 1e9
+M = 1e6
+k = 1e3
+mm = 1e-3
+u = 1e-6
+n = 1e-9
+p = 1e-12
+
+[UNITS]
+
+units = [T, G, Hz, s, K, J, A, V, W]
+
+[CORE]
+
+SpinData_max_print_attrs = 5
+SpinData_print_values = False
+
+[PLOTTING]
+
+forwarded_pyplot_plots = [ semilogy, semilogx, polar, loglog, scatter, errorbar, step ]
+fancyplot_label = FANCY_PLOT
+fontsize_xlabel = 14
+fontsize_ylabel = 14
+
+[FANCY_PLOT:saturation_recovery]
+
+ax.set_xlabel= Evolution Time T1 [s], fontsize = 14
+ax.set_ylabel = Signal Intensity (a.u.), fontsize = 14
+ax.set_title= Saturation Recovery
+__marker = o
+__fillstyle = none
+
+[FANCY_PLOT:polarization_buildup]
+
+ax.set_xlabel= Contact Time t$_c$ [s], fontsize = 14
+ax.set_ylabel = Signal Intensity (a.u.), fontsize = 14
+ax.set_title= Polarization Build-Up
+__marker = o
+__fillstyle = none
+
+[FANCY_PLOT:sl_enhancement_profile_f]
+
+ax.set_xlabel= Frequency [GHz], fontsize = 14
+ax.set_ylabel = Spin Intensity (a.u.), fontsize = 14
+ax.set_title= Spin Enhancement Profile
+
+[FANCY_PLOT:eldor_profile]
+
+ax.set_xlabel= Frequency [GHz], fontsize = 14
+ax.set_ylabel = ELDOR Intensity (a.u.), fontsize = 14
+ax.set_title= ELDOR Spectrum
+
+[FANCY_PLOT:echo_decay]
+
+ax.set_xlabel= Decay Time [s], fontsize = 14
+ax.set_ylabel = Signal Intensity (a.u.), fontsize = 14
+ax.set_title= Echo Decay
+__marker = o
+__fillstyle = none
+
+[FANCY_PLOT:enhancements_P]
+
+dim = Power
+ax.set_xlabel= Microwave Power (dBm), fontsize = 14
+ax.set_ylabel = Spin Enhancements, fontsize = 14
+ax.set_title= Spin Enhancement Power Build-Up
+__marker = o
+__fillstyle = none
+#ax.set_facecolor = #00ff00
+#fig.set_facecolor = #ffff7f
+
+[FANCY_PLOT:enhancements_PdBm]
+
+ax.set_xlabel= Microwave Power (dBm), fontsize = 14
+ax.set_ylabel = Spin Enhancements, fontsize = 14
+ax.set_title= Spin Enhancement Power Build-Up
+__marker = o
+__fillstyle = none
+
+[FANCY_PLOT:enhancements_PW]
+
+set_coord_scaling = 1
+ax.set_xlabel= Microwave Power (W), fontsize = 14
+ax.set_ylabel = Spin Enhancement, fontsize = 14
+ax.set_title = Spin Enhancement Power Build-Up
+__marker = o
+__fillstyle = none
+
+[FANCY_PLOT:epr_spectrum]
+
+ax.set_xlabel = Magnetic Field $B_{0}$ (mT), fontsize = 14
+ax.set_ylabel = EPR Signal Intensity (a.u.), fontsize = 14
+ax.set_title = EPR Spectrum
+showpar_frequency = MF:{0:1.2f}
+showpar_center_field = CF:{0:1.2f}
+showpar_center_field_scaling = 0.1
+showpar_modulation_amplitude = MA:{0:.2f}
+showpar_nscans = NS:{0:1.0f}
+showpar_temperature = TM:{0:1.0f}
+
+[FANCY_PLOT:inversion_recovery]
+
+ax.set_xlabel = Evolution Time T1 (s), fontsize = 14
+ax.set_ylabel = NMR Amplitude [a.u.], fontsize = 14
+ax.set_title = Inversion Recovery
+dim = t1
+__marker = o
+__fillstyle = none
+
+[SpinLAB_ATTRS_COMMON]
+spinlab_attrs_data_info = [experiment_type, data_format, data_type]
+spinlab_attrs_label = SpinLAB_ATTRS
+
+[SpinLAB_ATTRS:prospa]
+data_format =           Prospa
+data_type =             NMR
+scans =                 nrScans
+frequency =             b1Freq, MHz
+power =                 None
+center_field =          None
+sweep_field =           None
+repetition_time =       repTime, ms
+receiver_gain =         rxGain
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           None
+
+[SpinLAB_ATTRS:topspin]
+data_format =           TopSpin
+data_type =             NMR
+scans =                 scans
+frequency =             SFO1, MHz
+power =                 None
+center_field =          None
+sweep_field =           None
+repetition_time =       None
+receiver_gain =         None
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           None 
+
+[SpinLAB_ATTRS:delta]
+data_format =           Delta
+data_type =             NMR
+scans =                 nt
+frequency =             nmr_frequency
+power =                 None
+center_field =          None
+sweep_field =           None
+repetition_time =       repetition_time, ms
+receiver_gain =         recvr_gain
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           temp 
+
+[SpinLAB_ATTRS:vnmrj]
+data_format =           VnmrJ
+data_type =             NMR
+scans =                 nt
+frequency =             H1reffrq, MHz
+power =                 None
+center_field =          None
+sweep_field =           sw
+repetition_time =       d1, s
+receiver_gain =         None
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           temp 
+
+[SpinLAB_ATTRS:tnmr]
+data_format =           TNMR
+data_type =             NMR
+scans =                 scans
+frequency =             nmr_frequency, MHz
+power =                 None
+center_field =          None
+sweep_field =           sw
+repetition_time =       repeat_times
+receiver_gain =         receiver_gain
+temperature =           actual_temperature 
+
+[SpinLAB_ATTRS:specman]
+data_format =           SpecMan4EPR
+data_type =             EPR
+scans =                 streams_scans
+frequency =             EPRMAIN_Frequency, GHz
+power =                 None
+center_field =          None
+sweep_field =           sw
+repetition_time =       params_RepTime, ms
+receiver_gain =         None
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           None 
+
+[SpinLAB_ATTRS:xepr]
+data_format =           XEPR
+data_type =             EPR
+scans =                 nscans
+frequency =             frequency, GHz
+power =                 power             
+attenuation =           attenuation
+pulse_attenuation =     pulse_attenuation
+center_field =          center_field
+sweep_field =           SweepWidth
+repetition_time =       None
+receiver_gain =         None
+receiver_attenuation =  None
+conversion_time =       conversion_time
+time_constant =         time_constant
+modulation_amplitude =  modulation_amplitude
+modulation_frequency =  modulation_frequency
+temperature =           Temperature
+
+[SpinLAB_ATTRS:xenon]
+data_format =           XENON
+data_type =             EPR
+scans =                 nscans
+frequency =             frequency, GHz
+power =                 power             
+attenuation =           attenuation
+pulse_attenuation =     pulse_attenuation
+center_field =          center_field
+sweep_field =           SweepWidth
+repetition_time =       None
+receiver_gain =         None
+receiver_attenuation =  None
+conversion_time =       conversion_time
+time_constant =         time_constant
+modulation_amplitude =  modulation_amplitude
+modulation_frequency =  modulation_frequency
+temperature =           Temperature
+
+
+[SpinLAB_ATTRS:winepr]
+data_format =           WinEPR
+data_type =             EPR
+scans =                 JSD
+frequency =             MF, MHz
+power =                 MP             
+center_field =          HCF
+sweep_field =           GSI
+repetition_time =       None
+receiver_gain =         RRG
+receiver_attenuation =  None
+conversion_time =       RCT
+time_constant =         RTC
+modulation_amplitude =  RMA
+modulation_frequency =  None
+temperature =           TE
+
+[SpinLAB_ATTRS:esp]
+data_format =           ESP
+data_type =             EPR
+scans =                 JSD
+frequency =             MF, MHz
+power =                 MP             
+center_field =          HCF
+sweep_field =           GSI
+repetition_time =       None
+receiver_gain =         RRG
+receiver_attenuation =  None
+conversion_time =       RCT
+time_constant =         RTC
+modulation_amplitude =  RMA
+modulation_frequency =  None
+temperature =           TE
+
+[SpinLAB_ATTRS:rs2d]
+data_format =           RS2D
+data_type =             NMR
+scans =                 NUMBER_OF_AVERAGES
+frequency =             BASE_FREQ_1
+power =                 P1_amp
+attenuation =           Tx_att            
+center_field =          None
+sweep_field =           None
+repetition_time =       None
+receiver_gain =         RECEIVER_GAIN
+receiver_attenuation =  None
+conversion_time =       None
+time_constant =         None
+modulation_amplitude =  None
+modulation_frequency =  None
+temperature =           None
+dwell_time =            DWELL_TIME
+

spinlab-0.0.0/MANIFEST.in

@@ -1 +0,0 @@
-include config/spinlab.cfg