diff --git a/Cargo.lock b/Cargo.lock index fd700fb..298b02b 100644 --- a/Cargo.lock +++ b/Cargo.lock @@ -152,9 +152,9 @@ dependencies = [ [[package]] name = "getrandom" -version = "0.1.16" +version = "0.2.10" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "8fc3cb4d91f53b50155bdcfd23f6a4c39ae1969c2ae85982b135750cccaf5fce" +checksum = "be4136b2a15dd319360be1c07d9933517ccf0be8f16bf62a3bee4f0d618df427" dependencies = [ "cfg-if", "libc", @@ -251,22 +251,20 @@ checksum = "5b40af805b3121feab8a3c29f04d8ad262fa8e0561883e7653e024ae4479e6de" [[package]] name = "rand" -version = "0.7.3" +version = "0.8.5" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "6a6b1679d49b24bbfe0c803429aa1874472f50d9b363131f0e89fc356b544d03" +checksum = "34af8d1a0e25924bc5b7c43c079c942339d8f0a8b57c39049bef581b46327404" dependencies = [ - "getrandom", "libc", "rand_chacha", "rand_core", - "rand_hc", ] [[package]] name = "rand_chacha" -version = "0.2.2" +version = "0.3.1" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "f4c8ed856279c9737206bf725bf36935d8666ead7aa69b52be55af369d193402" +checksum = "e6c10a63a0fa32252be49d21e7709d4d4baf8d231c2dbce1eaa8141b9b127d88" dependencies = [ "ppv-lite86", "rand_core", @@ -274,22 +272,13 @@ dependencies = [ [[package]] name = "rand_core" -version = "0.5.1" +version = "0.6.4" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "90bde5296fc891b0cef12a6d03ddccc162ce7b2aff54160af9338f8d40df6d19" +checksum = "ec0be4795e2f6a28069bec0b5ff3e2ac9bafc99e6a9a7dc3547996c5c816922c" dependencies = [ "getrandom", ] -[[package]] -name = "rand_hc" -version = "0.2.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "ca3129af7b92a17112d59ad498c6f81eaf463253766b90396d39ea7a39d6613c" -dependencies = [ - "rand_core", -] - [[package]] name = "rayon" version = "1.8.0" @@ -351,9 +340,9 @@ checksum = "49874b5167b65d7193b8aba1567f5c7d93d001cafc34600cee003eda787e483f" [[package]] name = "wasi" -version = "0.9.0+wasi-snapshot-preview1" +version = "0.11.0+wasi-snapshot-preview1" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "cccddf32554fecc6acb585f82a32a72e28b48f8c4c1883ddfeeeaa96f7d8e519" +checksum = "9c8d87e72b64a3b4db28d11ce29237c246188f4f51057d65a7eab63b7987e423" [[package]] name = "wham" diff --git a/Cargo.toml b/Cargo.toml index 41cf634..6c27fad 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -15,7 +15,7 @@ exclude = [ [dependencies] clap = {version="3.2.25", features=['yaml']} error-chain = "0.12.0" -rand = "0.7.*" +rand = "0.8.*" rayon = "1.0.3" [dev-dependencies] diff --git a/example/1d_cyclic/wham_bt.out b/example/1d_cyclic/wham_bt.out index 8c82afe..95d9f79 100644 --- a/example/1d_cyclic/wham_bt.out +++ b/example/1d_cyclic/wham_bt.out @@ -1,101 +1,101 @@ #coord1 Free Energy +/- Probability +/- --3.110177 7.158102 0.071438 0.003494 0.000068 --3.047345 5.365727 0.069449 0.007168 0.000135 --2.984513 3.873190 0.067495 0.013039 0.000232 --2.921681 2.953162 0.067589 0.018855 0.000343 --2.858849 1.949554 0.064640 0.028195 0.000480 --2.796017 1.391747 0.063570 0.035261 0.000584 --2.733186 1.128270 0.061710 0.039189 0.000620 --2.670354 0.839970 0.060445 0.043991 0.000667 --2.607522 0.624769 0.060762 0.047955 0.000739 --2.544690 0.663757 0.060786 0.047211 0.000731 --2.481858 1.051932 0.059774 0.040407 0.000617 --2.419026 1.463048 0.060422 0.034267 0.000527 --2.356194 1.990616 0.055242 0.027734 0.000360 --2.293363 2.190692 0.044458 0.025597 0.000210 --2.230531 2.553036 0.042144 0.022136 0.000159 --2.167699 2.572522 0.043313 0.021964 0.000165 --2.104867 2.472360 0.039799 0.022863 0.000157 --2.042035 2.517562 0.036792 0.022453 0.000203 --1.979203 2.469778 0.036324 0.022887 0.000237 --1.916372 2.223125 0.049496 0.025266 0.000565 --1.853540 2.080157 0.039205 0.026756 0.000453 --1.790708 1.793841 0.041488 0.030011 0.000558 --1.727876 1.458784 0.042362 0.034326 0.000565 --1.665044 0.914441 0.037561 0.042697 0.000682 --1.602212 0.303813 0.028701 0.054540 0.000761 --1.539380 0.268335 0.025765 0.055321 0.000771 --1.476549 0.000000 0.023371 0.061604 0.000866 --1.413717 0.537061 0.026370 0.049671 0.000715 --1.350885 1.439940 0.025620 0.034586 0.000547 --1.288053 2.391838 0.027653 0.023614 0.000393 --1.225221 3.779470 0.027093 0.013538 0.000229 --1.162389 5.685555 0.027762 0.006305 0.000111 --1.099557 7.661896 0.028996 0.002855 0.000051 --1.036726 9.946594 0.032118 0.001142 0.000021 --0.973894 12.359408 0.042801 0.000434 0.000009 --0.911062 14.954655 0.052443 0.000153 0.000004 --0.848230 17.742242 0.063261 0.000050 0.000002 --0.785398 20.555785 0.068133 0.000016 0.000001 --0.722566 22.811160 0.075518 0.000007 0.000000 --0.659734 25.178094 0.086226 0.000003 0.000000 --0.596903 26.442288 0.091783 0.000002 0.000000 --0.534071 27.897565 0.093175 0.000001 0.000000 --0.471239 29.062473 0.096027 0.000001 0.000000 --0.408407 30.384521 0.096855 0.000000 0.000000 --0.345575 31.638454 0.099956 0.000000 0.000000 --0.282743 32.817727 0.107689 0.000000 0.000000 --0.219911 33.770369 0.108946 0.000000 0.000000 --0.157080 34.505503 0.112902 0.000000 0.000000 --0.094248 35.431659 0.120856 0.000000 0.000000 --0.031416 35.615810 0.122046 0.000000 0.000000 -0.031416 35.561946 0.118225 0.000000 0.000000 -0.094248 35.382089 0.108652 0.000000 0.000000 -0.157080 34.934827 0.118384 0.000000 0.000000 -0.219911 33.673460 0.119195 0.000000 0.000000 -0.282743 32.731563 0.121592 0.000000 0.000000 -0.345575 31.261855 0.129698 0.000000 0.000000 -0.408407 29.717377 0.139789 0.000000 0.000000 -0.471239 28.076620 0.137289 0.000001 0.000000 -0.534071 26.481097 0.135712 0.000002 0.000000 -0.596903 24.487358 0.135156 0.000003 0.000000 -0.659734 22.344251 0.131027 0.000008 0.000000 -0.722566 20.241543 0.133145 0.000018 0.000001 -0.785398 18.341869 0.131952 0.000039 0.000002 -0.848230 16.261582 0.134676 0.000091 0.000006 -0.911062 14.301801 0.134417 0.000199 0.000013 -0.973894 12.603788 0.131018 0.000394 0.000024 -1.036726 11.249601 0.131276 0.000678 0.000043 -1.099557 10.087886 0.132498 0.001079 0.000070 -1.162389 9.443303 0.132990 0.001398 0.000092 -1.225221 9.152799 0.132250 0.001570 0.000104 -1.288053 9.331937 0.133178 0.001462 0.000099 -1.350885 9.905546 0.133357 0.001161 0.000078 -1.413717 11.042050 0.133807 0.000736 0.000051 -1.476549 12.598167 0.132722 0.000395 0.000027 -1.539380 14.520167 0.131816 0.000183 0.000012 -1.602212 16.569783 0.131773 0.000080 0.000005 -1.665044 18.687390 0.132601 0.000034 0.000002 -1.727876 20.775408 0.133867 0.000015 0.000001 -1.790708 22.905200 0.129265 0.000006 0.000000 -1.853540 24.643852 0.128894 0.000003 0.000000 -1.916372 26.301740 0.130266 0.000002 0.000000 -1.979203 27.372071 0.128620 0.000001 0.000000 -2.042035 28.697726 0.133263 0.000001 0.000000 -2.104867 29.417901 0.133513 0.000000 0.000000 -2.167699 30.008351 0.130925 0.000000 0.000000 -2.230531 30.406016 0.124398 0.000000 0.000000 -2.293363 30.171275 0.122493 0.000000 0.000000 -2.356194 29.884646 0.130278 0.000000 0.000000 -2.419026 29.428153 0.130844 0.000000 0.000000 -2.481858 28.546982 0.148114 0.000001 0.000000 -2.544690 27.757520 0.133045 0.000001 0.000000 -2.607522 26.505787 0.134364 0.000001 0.000000 -2.670354 24.491866 0.115061 0.000003 0.000000 -2.733186 22.320664 0.110036 0.000008 0.000000 -2.796017 20.052723 0.107894 0.000020 0.000001 -2.858849 17.655650 0.105964 0.000052 0.000002 -2.921681 15.471590 0.107005 0.000125 0.000005 -2.984513 13.138167 0.099378 0.000318 0.000012 -3.047345 11.092386 0.087770 0.000722 0.000022 -3.110177 9.065722 0.077092 0.001626 0.000038 +-3.110177 7.158102 0.066061 0.003494 0.000070 +-3.047345 5.365727 0.066577 0.007168 0.000135 +-2.984513 3.873190 0.064431 0.013039 0.000233 +-2.921681 2.953162 0.065142 0.018855 0.000334 +-2.858849 1.949554 0.064047 0.028195 0.000483 +-2.796017 1.391747 0.062115 0.035261 0.000594 +-2.733186 1.128270 0.059763 0.039189 0.000647 +-2.670354 0.839970 0.059287 0.043991 0.000712 +-2.607522 0.624769 0.058500 0.047955 0.000797 +-2.544690 0.663757 0.058265 0.047211 0.000798 +-2.481858 1.051932 0.056788 0.040407 0.000664 +-2.419026 1.463048 0.059709 0.034267 0.000622 +-2.356194 1.990616 0.053483 0.027734 0.000423 +-2.293363 2.190692 0.043319 0.025597 0.000266 +-2.230531 2.553036 0.039698 0.022136 0.000187 +-2.167699 2.572522 0.039097 0.021964 0.000156 +-2.104867 2.472360 0.036596 0.022863 0.000147 +-2.042035 2.517562 0.037999 0.022453 0.000209 +-1.979203 2.469778 0.038176 0.022887 0.000241 +-1.916372 2.223125 0.047408 0.025266 0.000449 +-1.853540 2.080157 0.037957 0.026756 0.000373 +-1.790708 1.793841 0.037537 0.030011 0.000435 +-1.727876 1.458784 0.038048 0.034326 0.000494 +-1.665044 0.914441 0.036602 0.042697 0.000617 +-1.602212 0.303813 0.033286 0.054540 0.000762 +-1.539380 0.268335 0.032947 0.055321 0.000800 +-1.476549 0.000000 0.032532 0.061604 0.000915 +-1.413717 0.537061 0.035421 0.049671 0.000786 +-1.350885 1.439940 0.036002 0.034586 0.000580 +-1.288053 2.391838 0.038449 0.023614 0.000426 +-1.225221 3.779470 0.038521 0.013538 0.000246 +-1.162389 5.685555 0.039935 0.006305 0.000119 +-1.099557 7.661896 0.039852 0.002855 0.000054 +-1.036726 9.946594 0.041239 0.001142 0.000022 +-0.973894 12.359408 0.044291 0.000434 0.000009 +-0.911062 14.954655 0.049774 0.000153 0.000003 +-0.848230 17.742242 0.059250 0.000050 0.000001 +-0.785398 20.555785 0.065401 0.000016 0.000001 +-0.722566 22.811160 0.073860 0.000007 0.000000 +-0.659734 25.178094 0.086184 0.000003 0.000000 +-0.596903 26.442288 0.091674 0.000002 0.000000 +-0.534071 27.897565 0.091810 0.000001 0.000000 +-0.471239 29.062473 0.093492 0.000001 0.000000 +-0.408407 30.384521 0.091621 0.000000 0.000000 +-0.345575 31.638454 0.094954 0.000000 0.000000 +-0.282743 32.817727 0.104975 0.000000 0.000000 +-0.219911 33.770369 0.107367 0.000000 0.000000 +-0.157080 34.505503 0.107448 0.000000 0.000000 +-0.094248 35.431659 0.122770 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