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test bootstrapping

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Daniel Bauer
2020-03-08 12:39:41 +01:00
parent 08e7c93327
commit a4f3b3091c
4 changed files with 106 additions and 101 deletions
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3
example/1d/README.txt
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@@ -9,4 +9,5 @@ wham --min 0.7 --max 4.5
--bins 100
-T 310
-f metadata.dat
-o wham.out
-o wham.out
--bt 100 --seed 1234

200
example/1d/wham.out
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@@ -1,101 +1,101 @@
#coord1 Free Energy +/- Probability +/-
0.719000 1.045338 0.000000 0.066227 0.000000
0.757000 0.672310 0.000000 0.076540 0.000000
0.795000 0.065559 0.000000 0.096855 0.000000
0.833000 0.000000 0.000000 0.099351 0.000000
0.871000 0.282147 0.000000 0.089049 0.000000
0.909000 0.924141 0.000000 0.069416 0.000000
0.947000 1.323815 0.000000 0.059445 0.000000
0.985000 1.442141 0.000000 0.056777 0.000000
1.023000 1.073149 0.000000 0.065516 0.000000
1.061000 2.039293 0.000000 0.045036 0.000000
1.099000 2.832833 0.000000 0.033102 0.000000
1.137000 3.617244 0.000000 0.024416 0.000000
1.175000 3.777235 0.000000 0.022947 0.000000
1.213000 3.545897 0.000000 0.025102 0.000000
1.251000 3.643923 0.000000 0.024165 0.000000
1.289000 3.557849 0.000000 0.024986 0.000000
1.327000 3.224783 0.000000 0.028432 0.000000
1.365000 3.198185 0.000000 0.028727 0.000000
1.403000 3.763371 0.000000 0.023071 0.000000
1.441000 5.694733 0.000000 0.010905 0.000000
1.479000 8.471156 0.000000 0.003714 0.000000
1.517000 9.120397 0.000000 0.002887 0.000000
1.555000 8.577757 0.000000 0.003563 0.000000
1.593000 8.949441 0.000000 0.003085 0.000000
1.631000 9.644386 0.000000 0.002356 0.000000
1.669000 10.543809 0.000000 0.001662 0.000000
1.707000 11.638565 0.000000 0.001087 0.000000
1.745000 11.727627 0.000000 0.001050 0.000000
1.783000 11.509311 0.000000 0.001143 0.000000
1.821000 11.313359 0.000000 0.001233 0.000000
1.859000 11.721043 0.000000 0.001053 0.000000
1.897000 12.615357 0.000000 0.000744 0.000000
1.935000 13.299266 0.000000 0.000571 0.000000
1.973000 13.836843 0.000000 0.000463 0.000000
2.011000 14.316781 0.000000 0.000384 0.000000
2.049000 14.543168 0.000000 0.000352 0.000000
2.087000 15.323904 0.000000 0.000260 0.000000
2.125000 16.367099 0.000000 0.000174 0.000000
2.163000 16.735406 0.000000 0.000150 0.000000
2.201000 17.146281 0.000000 0.000128 0.000000
2.239000 17.364666 0.000000 0.000118 0.000000
2.277000 17.891935 0.000000 0.000096 0.000000
2.315000 19.227582 0.000000 0.000057 0.000000
2.353000 20.338560 0.000000 0.000037 0.000000
2.391000 20.637523 0.000000 0.000033 0.000000
2.429000 20.069809 0.000000 0.000041 0.000000
2.467000 19.848484 0.000000 0.000045 0.000000
2.505000 19.822881 0.000000 0.000045 0.000000
2.543000 20.129721 0.000000 0.000040 0.000000
2.581000 19.990620 0.000000 0.000043 0.000000
2.619000 19.604754 0.000000 0.000049 0.000000
2.657000 19.331539 0.000000 0.000055 0.000000
2.695000 19.587411 0.000000 0.000050 0.000000
2.733000 19.636026 0.000000 0.000049 0.000000
2.771000 19.235521 0.000000 0.000057 0.000000
2.809000 18.808370 0.000000 0.000067 0.000000
2.847000 18.942317 0.000000 0.000064 0.000000
2.885000 19.363329 0.000000 0.000054 0.000000
2.923000 20.012558 0.000000 0.000042 0.000000
2.961000 20.173058 0.000000 0.000040 0.000000
2.999000 19.493923 0.000000 0.000052 0.000000
3.037000 18.820421 0.000000 0.000067 0.000000
3.075000 18.588460 0.000000 0.000073 0.000000
3.113000 19.068952 0.000000 0.000061 0.000000
3.151000 19.784238 0.000000 0.000046 0.000000
3.189000 19.419418 0.000000 0.000053 0.000000
3.227000 19.213801 0.000000 0.000058 0.000000
3.265000 19.048981 0.000000 0.000061 0.000000
3.303000 18.495011 0.000000 0.000076 0.000000
3.341000 18.575906 0.000000 0.000074 0.000000
3.379000 18.640359 0.000000 0.000072 0.000000
3.417000 18.735273 0.000000 0.000069 0.000000
3.455000 18.560215 0.000000 0.000074 0.000000
3.493000 18.252678 0.000000 0.000083 0.000000
3.531000 18.385414 0.000000 0.000079 0.000000
3.569000 18.418889 0.000000 0.000078 0.000000
3.607000 18.264799 0.000000 0.000083 0.000000
3.645000 18.323700 0.000000 0.000081 0.000000
3.683000 18.641658 0.000000 0.000072 0.000000
3.721000 18.883225 0.000000 0.000065 0.000000
3.759000 18.541955 0.000000 0.000075 0.000000
3.797000 18.427003 0.000000 0.000078 0.000000
3.835000 18.702330 0.000000 0.000070 0.000000
3.873000 18.551516 0.000000 0.000074 0.000000
3.911000 18.576866 0.000000 0.000074 0.000000
3.949000 18.549014 0.000000 0.000074 0.000000
3.987000 18.281190 0.000000 0.000083 0.000000
4.025000 18.262245 0.000000 0.000083 0.000000
4.063000 18.194917 0.000000 0.000085 0.000000
4.101000 18.071906 0.000000 0.000090 0.000000
4.139000 18.163805 0.000000 0.000086 0.000000
4.177000 18.436910 0.000000 0.000078 0.000000
4.215000 18.342570 0.000000 0.000081 0.000000
4.253000 18.575576 0.000000 0.000074 0.000000
4.291000 19.150807 0.000000 0.000059 0.000000
4.329000 19.466559 0.000000 0.000052 0.000000
4.367000 19.752741 0.000000 0.000047 0.000000
4.405000 19.690472 0.000000 0.000048 0.000000
4.443000 19.469823 0.000000 0.000052 0.000000
4.481000 19.315088 0.000000 0.000055 0.000000
0.719000 1.045338 0.321200 0.066227 0.008253
0.757000 0.672310 0.222353 0.076540 0.006603
0.795000 0.065559 0.230235 0.096855 0.008652
0.833000 0.000000 0.182864 0.099351 0.007049
0.871000 0.282147 0.148002 0.089049 0.005113
0.909000 0.924141 0.168668 0.069416 0.004542
0.947000 1.323815 0.162417 0.059445 0.003746
0.985000 1.442141 0.280480 0.056777 0.006178
1.023000 1.073149 0.292704 0.065516 0.007440
1.061000 2.039293 0.205105 0.045036 0.003584
1.099000 2.832833 0.485185 0.033102 0.006231
1.137000 3.617244 0.494607 0.024416 0.004685
1.175000 3.777235 0.365153 0.022947 0.003251
1.213000 3.545897 0.401465 0.025102 0.003910
1.251000 3.643923 0.552450 0.024165 0.005179
1.289000 3.557849 0.432776 0.024986 0.004195
1.327000 3.224783 0.374562 0.028432 0.004132
1.365000 3.198185 0.416317 0.028727 0.004640
1.403000 3.763371 0.387518 0.023071 0.003469
1.441000 5.694733 0.906405 0.010905 0.003835
1.479000 8.471156 2.270583 0.003714 0.003272
1.517000 9.120397 2.753665 0.002887 0.003084
1.555000 8.577757 2.485357 0.003563 0.003436
1.593000 8.949441 2.362706 0.003085 0.002828
1.631000 9.644386 2.307293 0.002356 0.002109
1.669000 10.543809 2.245210 0.001662 0.001448
1.707000 11.638565 2.324056 0.001087 0.000980
1.745000 11.727627 2.441482 0.001050 0.000994
1.783000 11.509311 2.409432 0.001143 0.001068
1.821000 11.313359 2.334143 0.001233 0.001116
1.859000 11.721043 2.449600 0.001053 0.001000
1.897000 12.615357 2.783721 0.000744 0.000803
1.935000 13.299266 2.848500 0.000571 0.000631
1.973000 13.836843 2.827743 0.000463 0.000508
2.011000 14.316781 2.825248 0.000384 0.000421
2.049000 14.543168 2.823627 0.000352 0.000386
2.087000 15.323904 2.933211 0.000260 0.000296
2.125000 16.367099 2.988800 0.000174 0.000201
2.163000 16.735406 2.807647 0.000150 0.000164
2.201000 17.146281 2.897707 0.000128 0.000144
2.239000 17.364666 2.873502 0.000118 0.000131
2.277000 17.891935 2.834906 0.000096 0.000106
2.315000 19.227582 2.889229 0.000057 0.000064
2.353000 20.338560 3.069783 0.000037 0.000044
2.391000 20.637523 3.047712 0.000033 0.000039
2.429000 20.069809 2.851374 0.000041 0.000046
2.467000 19.848484 2.855731 0.000045 0.000050
2.505000 19.822881 2.844711 0.000045 0.000050
2.543000 20.129721 2.854239 0.000040 0.000045
2.581000 19.990620 2.919055 0.000043 0.000048
2.619000 19.604754 2.939284 0.000049 0.000056
2.657000 19.331539 2.913951 0.000055 0.000062
2.695000 19.587411 2.957803 0.000050 0.000057
2.733000 19.636026 2.984551 0.000049 0.000057
2.771000 19.235521 2.915148 0.000057 0.000064
2.809000 18.808370 2.862071 0.000067 0.000075
2.847000 18.942317 2.995976 0.000064 0.000074
2.885000 19.363329 3.149785 0.000054 0.000066
2.923000 20.012558 3.222680 0.000042 0.000053
2.961000 20.173058 3.483178 0.000040 0.000054
2.999000 19.493923 3.474644 0.000052 0.000070
3.037000 18.820421 3.366128 0.000067 0.000087
3.075000 18.588460 3.697340 0.000073 0.000105
3.113000 19.068952 5.486258 0.000061 0.000129
3.151000 19.784238 6.431829 0.000046 0.000115
3.189000 19.419418 6.015023 0.000053 0.000124
3.227000 19.213801 5.954792 0.000058 0.000133
3.265000 19.048981 6.052074 0.000061 0.000144
3.303000 18.495011 5.872284 0.000076 0.000173
3.341000 18.575906 5.905808 0.000074 0.000169
3.379000 18.640359 5.879135 0.000072 0.000164
3.417000 18.735273 5.961066 0.000069 0.000160
3.455000 18.560215 5.990485 0.000074 0.000172
3.493000 18.252678 5.598918 0.000083 0.000181
3.531000 18.385414 5.511423 0.000079 0.000170
3.569000 18.418889 5.598271 0.000078 0.000170
3.607000 18.264799 5.683568 0.000083 0.000183
3.645000 18.323700 5.595971 0.000081 0.000176
3.683000 18.641658 5.610043 0.000072 0.000156
3.721000 18.883225 5.571318 0.000065 0.000141
3.759000 18.541955 5.619887 0.000075 0.000163
3.797000 18.427003 5.703009 0.000078 0.000173
3.835000 18.702330 5.755803 0.000070 0.000157
3.873000 18.551516 5.564812 0.000074 0.000161
3.911000 18.576866 5.252332 0.000074 0.000150
3.949000 18.549014 5.335647 0.000074 0.000154
3.987000 18.281190 5.354827 0.000083 0.000172
4.025000 18.262245 5.399367 0.000083 0.000174
4.063000 18.194917 5.243337 0.000085 0.000174
4.101000 18.071906 5.147383 0.000090 0.000179
4.139000 18.163805 5.139820 0.000086 0.000172
4.177000 18.436910 5.221989 0.000078 0.000157
4.215000 18.342570 5.178258 0.000081 0.000162
4.253000 18.575576 5.112701 0.000074 0.000146
4.291000 19.150807 5.139988 0.000059 0.000118
4.329000 19.466559 5.140555 0.000052 0.000104
4.367000 19.752741 5.185732 0.000047 0.000094
4.405000 19.690472 5.045691 0.000048 0.000094
4.443000 19.469823 5.053329 0.000052 0.000102
4.481000 19.315088 5.057310 0.000055 0.000108