Extend the number of parameters describing the time-of-flight (TOF) p…

…eak profile (#44)

* Add timing for minimization

* TOF: Use sigma2 if peak_shape == "Gauss"

* Update build-in examples

* Rename Advanced controls to Extra controls

* Add GUI field to modify sigma2

* Update release info

CHANGELOG.md

@@ -1,3 +1,11 @@
+# Version 0.9.6 (24 Sep 2024)
+
+This is a test version of EasyDiffraction with improved GUI and overall performance. This version temporarily does not use the EasyScience framework, contains only CrysPy as calculation engine and uses only Lmfit for minimization.  
+
+### New Features
+
+- The number of parameters describing the time-of-flight (TOF) peak profile has now been extended by sigma2
+
 # Version 0.9.5 (4 Jul 2024)
 
 This is a test version of EasyDiffraction with improved GUI and overall performance. This version temporarily does not use the EasyScience framework, contains only CrysPy as calculation engine and uses only Lmfit for minimization.  

RELEASE.md

@@ -1,6 +1,5 @@
 This is a test version of EasyDiffraction with improved GUI and overall performance. This version temporarily does not use the EasyScience framework, contains only CrysPy as calculation engine and uses only Lmfit for minimization.  
 
-### Bug Fixes
+### New Features
 
-- The correct x-axis title is now displayed for graphs with TOF data
-- The startup splash screen now appears before the calculation libraries are loaded
+- The number of parameters describing the time-of-flight (TOF) peak profile has now been extended by sigma2

easyDiffractionApp/Examples/CeCuAl3_Polaris@ISIS/experiments/polaris.cif

@@ -10,6 +10,7 @@ _pd_instr.beta0 0.04182
 _pd_instr.beta1 0.00224
 _pd_instr.sigma0 0.409
 _pd_instr.sigma1 8.118
+_pd_instr.sigma2 0.0
 
 _diffrn_radiation.probe neutron
 
@@ -3732,4 +3733,4 @@ _pd_meas.intensity_total_su
 18976.191 26208.0 5806.0
 18985.67 19929.0 5494.0
 18995.164 26780.0 5848.0
-19004.658 22232.0 5634.0
+19004.658 22232.0 5634.0

easyDiffractionApp/Examples/Na2Ca3Al2F14_Osiris@ISIS/experiments/osiris.cif

@@ -2,41 +2,42 @@ data_osiris
 
 _pd_instr.2theta_bank 167.285
 _pd_instr.dtt1 17591.139
-_pd_instr.dtt2 -0.56(5)
-_pd_instr.zero 2.4(2)
+_pd_instr.dtt2 -0.56
+_pd_instr.zero -4.1(4)
 _pd_instr.alpha0 0.0
-_pd_instr.alpha1 0.0772(9)
-_pd_instr.beta0 0.01078(7)
-_pd_instr.beta1 0.0555(9)
+_pd_instr.alpha1 0.0780(8)
+_pd_instr.beta0 0.01179(7)
+_pd_instr.beta1 0.0399(7)
 _pd_instr.sigma0 0.0
-_pd_instr.sigma1 13.2(1)
+_pd_instr.sigma1 7.0(2)
+_pd_instr.sigma2 2.77(8)
 
 _diffrn_radiation.probe neutron
 
 loop_
 _pd_background.line_segment_X
 _pd_background.line_segment_intensity
 _pd_background.X_coordinate
-14918.0 1915(55) time-of-flight
-16000.0 1661(28) time-of-flight
-18000.0 1511(17) time-of-flight
-20000.0 1059(12) time-of-flight
-22000.0 885(8) time-of-flight
-25000.0 758(6) time-of-flight
-30000.0 607(5) time-of-flight
-35000.0 523(4) time-of-flight
-40000.0 416(3) time-of-flight
-50000.0 363(3) time-of-flight
-70000.0 394(3) time-of-flight
-90000.0 425(6) time-of-flight
-110000.0 445(10) time-of-flight
-120000.0 484(14) time-of-flight
-135002.0 487(10) time-of-flight
+14918.0 1899(50) time-of-flight
+16000.0 1657(25) time-of-flight
+18000.0 1502(16) time-of-flight
+20000.0 1050(11) time-of-flight
+22000.0 879(7) time-of-flight
+25000.0 746(5) time-of-flight
+30000.0 606(4) time-of-flight
+35000.0 525(4) time-of-flight
+40000.0 420(3) time-of-flight
+50000.0 363(2) time-of-flight
+70000.0 392(3) time-of-flight
+90000.0 419(5) time-of-flight
+110000.0 450(9) time-of-flight
+120000.0 460(13) time-of-flight
+135002.0 480(9) time-of-flight
 
 loop_
 _pd_phase_block.id
 _pd_phase_block.scale
-ncaf 0.715(3)
+ncaf 0.713(2)
 
 loop_
 _pd_meas.time_of_flight
@@ -5549,4 +5550,4 @@ _pd_meas.intensity_total_su
 134839.88 473.431 25.491
 134893.81 509.348 26.482
 134947.75 488.656 25.975
-135001.72 423.928 24.198
+135001.72 423.928 24.198

easyDiffractionApp/Examples/Na2Ca3Al2F14_Osiris@ISIS/models/ncaf.cif

@@ -1,6 +1,6 @@
 data_ncaf
 
-_cell.length_a 10.2515
+_cell.length_a 10.2533(1)
 _cell.length_b 10.2515
 _cell.length_c 10.2515
 _cell.angle_alpha 90.0
@@ -19,9 +19,9 @@ _atom_site.fract_z
 _atom_site.occupancy
 _atom_site.ADP_type
 _atom_site.B_iso_or_equiv
-Ca Ca 0.4675(3) 0.0 0.25 1.0 Biso 0.36(7)
-Al Al 0.24896 0.24896 0.24896 1.0 Biso 0.32(8)
-Na Na 0.08606 0.08606 0.08606 1.0 Biso 1.4(1)
-F1 F 0.1375(2) 0.3052(2) 0.1209(2) 1.0 Biso 0.46(6)
-F2 F 0.3632(2) 0.3624(2) 0.1863(2) 1.0 Biso 0.97(6)
-F3 F 0.46094 0.46094 0.46094 1.0 Biso 0.01(7)
+Ca Ca 0.4678(3) 0.0 0.25 1.0 Biso 0.25(6)
+Al Al 0.24896 0.24896 0.24896 1.0 Biso 0.15(7)
+Na Na 0.08606 0.08606 0.08606 1.0 Biso 1.5(1)
+F1 F 0.1381(2) 0.3057(2) 0.1207(2) 1.0 Biso 0.42(5)
+F2 F 0.3627(2) 0.3629(2) 0.1868(2) 1.0 Biso 0.90(5)
+F3 F 0.46094 0.46094 0.46094 1.0 Biso 0.05(7)