Add export genx

examples/behenic_acid/fit_curve_results.dat

+# Dataset "behenic_acid" exported from GenX3 on Fri Sep 30 13:39:39 2022
+# Column lables:
+# x                I_simulated        I                  error(I)
+7.011765800000e-03 4.826296898239e-01 9.257734500000e-01 3.338898800000e-04
+9.440496200000e-03 6.160437275781e-01 6.929126400000e-01 2.701311100000e-04
+1.171077700000e-02 7.190324847641e-01 7.797206200000e-01 2.798535500000e-04
+1.404286700000e-02 8.025960001562e-01 7.501026400000e-01 2.755796000000e-04
+1.638476600000e-02 8.651707524642e-01 7.198302800000e-01 2.692095000000e-04
+1.866338300000e-02 9.074173475924e-01 8.332265700000e-01 2.878422600000e-04
+2.095377100000e-02 9.281791609302e-01 9.080921100000e-01 2.750858700000e-04
+2.329910000000e-02 2.234066834505e-01 1.472823800000e-01 3.008337700000e-05
+2.563903100000e-02 9.527084214537e-02 7.453813200000e-02 2.102227300000e-05
+2.794314900000e-02 5.291577720943e-02 4.498449100000e-02 1.597930200000e-05
+3.028552800000e-02 3.266399616022e-02 2.889688400000e-02 1.279519200000e-05
+3.256756700000e-02 2.186278462326e-02 1.987702900000e-02 1.059965800000e-05
+3.257149200000e-02 2.184867307300e-02 1.991842500000e-02 1.061598200000e-05
+3.919390200000e-02 8.570163084254e-03 7.431413700000e-03 1.651436500000e-06
+4.585847400000e-02 4.105796452130e-03 3.878038200000e-03 1.200573600000e-06
+5.242000000000e-02 2.245732892107e-03 2.023349500000e-03 4.548834800000e-07
+5.906194000000e-02 1.323641405293e-03 1.180005600000e-03 2.685729200000e-07
+6.553166300000e-02 8.371988084759e-04 7.871245400000e-04 1.913622900000e-07
+7.229223000000e-02 5.422924333691e-04 5.106590300000e-04 1.344452100000e-07
+7.876774900000e-02 3.695220992659e-04 3.600065000000e-04 1.066758800000e-07
+8.544531400000e-02 2.552240034562e-04 2.524207500000e-04 9.090383600000e-08
+9.198302300000e-02 1.811545818438e-04 1.965506100000e-04 7.577426600000e-08
+9.871344500000e-02 1.293128390104e-04 1.400346400000e-04 6.523888500000e-08
+1.051857900000e-01 9.463121039950e-05 1.033113900000e-04 5.640343700000e-08
+1.118758500000e-01 6.920839495108e-05 7.499044600000e-05 4.895249500000e-08
+1.184196700000e-01 5.137723313810e-05 5.504448600000e-05 4.257053000000e-08
+1.250884900000e-01 3.820123243882e-05 4.047598500000e-05 3.727878200000e-08
+1.315791700000e-01 2.882697661891e-05 2.987625000000e-05 3.282049200000e-08
+1.315845700000e-01 2.882030864076e-05 2.992228000000e-05 3.286376200000e-08
+1.420397200000e-01 1.860389299746e-05 1.860389300000e-05 2.786251800000e-08
+1.522665700000e-01 1.242497725451e-05 1.195616500000e-05 2.521388600000e-08
+1.625284900000e-01 8.578620627511e-06 8.032092000000e-06 2.760476700000e-08
+1.727548400000e-01 6.214386726206e-06 5.775755100000e-06 3.460896500000e-08
+1.831143100000e-01 4.747932063941e-06 4.477333600000e-06 4.262920800000e-08
+1.933557800000e-01 3.858255284686e-06 3.745190600000e-06 5.169792100000e-08
+2.036744300000e-01 3.293066399073e-06 3.293066400000e-06 6.266752900000e-08
+2.139849000000e-01 2.913099844408e-06 3.000470500000e-06 7.625970400000e-08
+2.242827600000e-01 2.626998256831e-06 2.721810900000e-06 9.097367100000e-08
+2.345366200000e-01 2.381962471850e-06 2.437329800000e-06 1.054414900000e-07
+2.448273700000e-01 2.147710133530e-06 2.181869300000e-06 1.172064200000e-07
+2.448327700000e-01 2.147587602378e-06 2.172996200000e-06 1.180803900000e-07
+2.606287600000e-01 1.785702900000e-06 1.785702900000e-06 1.761622800000e-07
+2.763968100000e-01 1.421292487181e-06 1.383878500000e-06 1.765384400000e-07
+2.920348700000e-01 1.074969461093e-06 1.014945800000e-06 1.667730400000e-07
+3.077546900000e-01 7.638081637631e-07 7.273255300000e-07 2.333427600000e-07
+3.234968800000e-01 5.055010164466e-07 4.962297200000e-07 4.383417400000e-07
+3.392182400000e-01 3.078843361091e-07 3.120910400000e-07 2.535398100000e-07
+3.549128400000e-01 1.692447607286e-07 1.692447600000e-07 1.934441900000e-07
+3.706355100000e-01 8.125223549100e-08 1.152162100000e-07 9.060353100000e-07
+3.863509000000e-01 3.290114934988e-08 0.000000000000e+00 0.000000000000e+00

examples/behenic_acid/fit_params_results.tab

+#Parameter	Value	Fit	Min	Max	Error	
+	0.0000e+00	False	0.0000e+00	0.0000e+00	-	
+Sub.setSigma	3.0000e+00	False	1.0000e+00	5.0000e+00	-	
+Sub.setDens	3.3430e-02	False	2.5073e-02	4.1788e-02	-	
+inst.setI0	1.0000e+00	False	7.5000e-01	1.2500e+00	-	
+	0.0000e+00	False	0.0000e+00	0.0000e+00	-	
+behenic_acid_head.setSigma	3.0000e+00	True	1.0000e+00	5.0000e+00	-	
+behenic_acid_head.setDens	2.5106e-02	False	2.0000e-02	4.0000e-02	-	
+behenic_acid_head.setD	3.3883e+00	False	1.0000e+00	5.0000e+00	-	
+	0.0000e+00	False	0.0000e+00	0.0000e+00	-	
+behenic_acid_chain.setSigma	3.6307e+00	False	1.0000e+00	5.0000e+00	-	
+behenic_acid_chain.setDens	1.8168e-03	False	1.3236e-03	2.2060e-03	-	
+behenic_acid_chain.setD	2.4955e+01	False	1.5000e+01	3.4750e+01	-