From a4f3b3091c814e072be701286e844682cfa9cb41 Mon Sep 17 00:00:00 2001 From: Daniel Bauer Date: Sun, 8 Mar 2020 12:39:41 +0100 Subject: [PATCH] test bootstrapping --- example/1d/README.txt | 3 +- example/1d/wham.out | 200 +++++++++++++++++++++--------------------- src/io.rs | 1 + tests/examples.rs | 3 + 4 files changed, 106 insertions(+), 101 deletions(-) diff --git a/example/1d/README.txt b/example/1d/README.txt index ddea023..3d405b3 100644 --- a/example/1d/README.txt +++ b/example/1d/README.txt @@ -9,4 +9,5 @@ wham --min 0.7 --max 4.5 --bins 100 -T 310 -f metadata.dat - -o wham.out \ No newline at end of file + -o wham.out + --bt 100 --seed 1234 diff --git a/example/1d/wham.out b/example/1d/wham.out index 1e41552..585c791 100644 --- a/example/1d/wham.out +++ b/example/1d/wham.out @@ -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 diff --git a/src/io.rs b/src/io.rs index 07488c3..c901779 100644 --- a/src/io.rs +++ b/src/io.rs @@ -211,6 +211,7 @@ mod tests { cyclic: false, output: "qwert".to_string(), bootstrap: 0, + bootstrap_seed: 1234, start: 0.0, end: 1e+20 } diff --git a/tests/examples.rs b/tests/examples.rs index 84b3743..d159a98 100644 --- a/tests/examples.rs +++ b/tests/examples.rs @@ -8,9 +8,11 @@ mod integration { use super::command::get_command; #[test] + #[ignore] // expensive fn wham_1d() { get_command() .args(&["--bins", "100", "--max", "4.5", "--min", "0.7", "-T", "310"]) + .args(&["--bt", "100", "--seed", "1234"]) .args(&["-f", "example/1d/metadata.dat"]) .args(&["-o", "/tmp/wham_test_1d.out"]) .output() @@ -27,6 +29,7 @@ mod integration { } #[test] + #[ignore] // expensive fn wham_1d_cyclic() { get_command() .args(&["--bins", "100", "--max", "pi", "--min", "-pi", "-T", "300", "--cyclic"])