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Bauer "] +authors = ["Daniel Bauer "] description = "An implementation of the weighted histogram analysis method" license = "GPL-3.0" repository = "https://github.com/danijoo/WHAM" diff --git a/example/1d_cyclic/README.txt b/example/1d_cyclic/README.txt index 828f5a7..62e908a 100644 --- a/example/1d_cyclic/README.txt +++ b/example/1d_cyclic/README.txt @@ -1,7 +1,7 @@ Example data: Dialanine torsion angle at 300K wham.out was produced with the folling settings: -wham --max 3.14 --min -3.14 --cyclic\ +wham --max pi --min -pi --cyclic\ --bins 100 \ -T 300 \ -f metadata.dat \ diff --git a/example/1d_cyclic/wham.out b/example/1d_cyclic/wham.out index 07589b3..27a918f 100644 --- a/example/1d_cyclic/wham.out +++ b/example/1d_cyclic/wham.out @@ -1,101 +1,101 @@ #coord1 Free Energy +/- Probability +/- --3.108600 7.118166 0.000000 0.003561 0.000000 --3.045800 5.331290 0.000000 0.007290 0.000000 --2.983000 3.879241 0.000000 0.013048 0.000000 --2.920200 2.968659 0.000000 0.018796 0.000000 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0.000000 0.000020 0.000000 +2.858849 17.655650 0.000000 0.000052 0.000000 +2.921681 15.471590 0.000000 0.000125 0.000000 +2.984513 13.138167 0.000000 0.000318 0.000000 +3.047345 11.092386 0.000000 0.000722 0.000000 +3.110177 9.065722 0.000000 0.001626 0.000000 diff --git a/example/2d_cyclic/README.txt b/example/2d_cyclic/README.txt index d95361f..87ecee7 100644 --- a/example/2d_cyclic/README.txt +++ b/example/2d_cyclic/README.txt @@ -1,7 +1,7 @@ Example data: Dialanine torsion angles at 300K wham.out was produced with the folling settings: -wham --max 3.14,3.14 --min -3.14,-3.14 --cyclic\ +wham --max pi,pi --min -pi,-pi --cyclic\ --bins 100,100 \ -T 300 \ -f metadata.dat \ diff --git a/example/2d_cyclic/wham.out b/example/2d_cyclic/wham.out index 7c70946..c96c215 100644 --- a/example/2d_cyclic/wham.out +++ b/example/2d_cyclic/wham.out @@ -1,10001 +1,10001 @@ #coord1 coord2 Free Energy +/- Probability +/- --3.108600 -3.108600 10.331716 0.000000 0.000095 0.000000 --3.045800 -3.108600 8.893231 0.000000 0.000170 0.000000 --2.983000 -3.108600 7.372765 0.000000 0.000312 0.000000 --2.920200 -3.108600 6.207354 0.000000 0.000498 0.000000 --2.857400 -3.108600 4.915298 0.000000 0.000836 0.000000 --2.794600 -3.108600 3.644738 0.000000 0.001392 0.000000 --2.731800 -3.108600 3.021743 0.000000 0.001787 0.000000 --2.669000 -3.108600 2.827463 0.000000 0.001932 0.000000 --2.606200 -3.108600 2.647531 0.000000 0.002076 0.000000 --2.543400 -3.108600 2.984037 0.000000 0.001814 0.000000 --2.480600 -3.108600 3.004974 0.000000 0.001799 0.000000 --2.417800 -3.108600 3.691448 0.000000 0.001366 0.000000 --2.355000 -3.108600 4.337490 0.000000 0.001054 0.000000 --2.292200 -3.108600 4.538853 0.000000 0.000973 0.000000 --2.229400 -3.108600 4.769357 0.000000 0.000887 0.000000 --2.166600 -3.108600 6.280266 0.000000 0.000484 0.000000 --2.103800 -3.108600 6.296125 0.000000 0.000481 0.000000 --2.041000 -3.108600 6.709621 0.000000 0.000407 0.000000 --1.978200 -3.108600 7.472995 0.000000 0.000300 0.000000 --1.915400 -3.108600 8.080492 0.000000 0.000235 0.000000 --1.852600 -3.108600 8.090903 0.000000 0.000234 0.000000 --1.789800 -3.108600 9.008201 0.000000 0.000162 0.000000 --1.727000 -3.108600 9.836007 0.000000 0.000116 0.000000 --1.664200 -3.108600 10.219865 0.000000 0.000100 0.000000 --1.601400 -3.108600 10.978055 0.000000 0.000074 0.000000 --1.538600 -3.108600 11.530007 0.000000 0.000059 0.000000 --1.475800 -3.108600 12.920977 0.000000 0.000034 0.000000 --1.413000 -3.108600 13.920529 0.000000 0.000023 0.000000 --1.350200 -3.108600 15.921162 0.000000 0.000010 0.000000 --1.287400 -3.108600 18.064554 0.000000 0.000004 0.000000 --1.224600 -3.108600 20.196598 0.000000 0.000002 0.000000 --1.161800 -3.108600 22.955552 0.000000 0.000001 0.000000 --1.099000 -3.108600 25.666363 0.000000 0.000000 0.000000 --1.036200 -3.108600 29.314679 0.000000 0.000000 0.000000 --0.973400 -3.108600 32.324698 0.000000 0.000000 0.000000 --0.910600 -3.108600 36.759851 0.000000 0.000000 0.000000 --0.847800 -3.108600 40.839526 0.000000 0.000000 0.000000 --0.785000 -3.108600 46.530745 0.000000 0.000000 0.000000 --0.722200 -3.108600 50.392869 0.000000 0.000000 0.000000 --0.659400 -3.108600 56.083922 0.000000 0.000000 0.000000 --0.596600 -3.108600 59.315704 0.000000 0.000000 0.000000 --0.533800 -3.108600 65.962806 0.000000 0.000000 0.000000 --0.471000 -3.108600 inf 0.000000 0.000000 0.000000 --0.408200 -3.108600 inf 0.000000 0.000000 0.000000 --0.345400 -3.108600 inf 0.000000 0.000000 0.000000 --0.282600 -3.108600 inf 0.000000 0.000000 0.000000 --0.219800 -3.108600 inf 0.000000 0.000000 0.000000 --0.157000 -3.108600 inf 0.000000 0.000000 0.000000 --0.094200 -3.108600 inf 0.000000 0.000000 0.000000 --0.031400 -3.108600 inf 0.000000 0.000000 0.000000 -0.031400 -3.108600 inf 0.000000 0.000000 0.000000 -0.094200 -3.108600 inf 0.000000 0.000000 0.000000 -0.157000 -3.108600 78.326530 0.000000 0.000000 0.000000 -0.219800 -3.108600 inf 0.000000 0.000000 0.000000 -0.282600 -3.108600 inf 0.000000 0.000000 0.000000 -0.345400 -3.108600 inf 0.000000 0.000000 0.000000 -0.408200 -3.108600 75.242500 0.000000 0.000000 0.000000 -0.471000 -3.108600 72.208187 0.000000 0.000000 0.000000 -0.533800 -3.108600 67.493819 0.000000 0.000000 0.000000 -0.596600 -3.108600 63.002450 0.000000 0.000000 0.000000 -0.659400 -3.108600 59.344766 0.000000 0.000000 0.000000 -0.722200 -3.108600 56.002797 0.000000 0.000000 0.000000 -0.785000 -3.108600 52.974492 0.000000 0.000000 0.000000 -0.847800 -3.108600 50.024807 0.000000 0.000000 0.000000 -0.910600 -3.108600 47.279196 0.000000 0.000000 0.000000 -0.973400 -3.108600 45.015245 0.000000 0.000000 0.000000 -1.036200 -3.108600 42.705926 0.000000 0.000000 0.000000 -1.099000 -3.108600 41.228229 0.000000 0.000000 0.000000 -1.161800 -3.108600 40.343980 0.000000 0.000000 0.000000 -1.224600 -3.108600 39.365750 0.000000 0.000000 0.000000 -1.287400 -3.108600 39.182106 0.000000 0.000000 0.000000 -1.350200 -3.108600 39.293957 0.000000 0.000000 0.000000 -1.413000 -3.108600 38.895752 0.000000 0.000000 0.000000 -1.475800 -3.108600 40.252367 0.000000 0.000000 0.000000 -1.538600 -3.108600 40.251169 0.000000 0.000000 0.000000 -1.601400 -3.108600 40.482413 0.000000 0.000000 0.000000 -1.664200 -3.108600 41.368489 0.000000 0.000000 0.000000 -1.727000 -3.108600 42.200011 0.000000 0.000000 0.000000 -1.789800 -3.108600 41.774791 0.000000 0.000000 0.000000 -1.852600 -3.108600 43.312268 0.000000 0.000000 0.000000 -1.915400 -3.108600 43.670127 0.000000 0.000000 0.000000 -1.978200 -3.108600 43.951707 0.000000 0.000000 0.000000 -2.041000 -3.108600 43.248315 0.000000 0.000000 0.000000 -2.103800 -3.108600 43.868830 0.000000 0.000000 0.000000 -2.166600 -3.108600 41.588819 0.000000 0.000000 0.000000 -2.229400 -3.108600 41.012322 0.000000 0.000000 0.000000 -2.292200 -3.108600 39.901492 0.000000 0.000000 0.000000 -2.355000 -3.108600 38.754299 0.000000 0.000000 0.000000 -2.417800 -3.108600 36.162113 0.000000 0.000000 0.000000 -2.480600 -3.108600 34.300424 0.000000 0.000000 0.000000 -2.543400 -3.108600 33.037663 0.000000 0.000000 0.000000 -2.606200 -3.108600 30.160432 0.000000 0.000000 0.000000 -2.669000 -3.108600 28.046022 0.000000 0.000000 0.000000 -2.731800 -3.108600 25.811798 0.000000 0.000000 0.000000 -2.794600 -3.108600 23.112978 0.000000 0.000001 0.000000 -2.857400 -3.108600 20.401876 0.000000 0.000002 0.000000 -2.920200 -3.108600 17.801709 0.000000 0.000005 0.000000 -2.983000 -3.108600 15.726323 0.000000 0.000011 0.000000 -3.045800 -3.108600 13.726484 0.000000 0.000024 0.000000 -3.108600 -3.108600 12.694892 0.000000 0.000037 0.000000 --3.108600 -3.045800 10.675550 0.000000 0.000083 0.000000 --3.045800 -3.045800 9.079590 0.000000 0.000158 0.000000 --2.983000 -3.045800 7.431533 0.000000 0.000305 0.000000 --2.920200 -3.045800 6.281944 0.000000 0.000484 0.000000 --2.857400 -3.045800 5.429155 0.000000 0.000681 0.000000 --2.794600 -3.045800 4.582772 0.000000 0.000956 0.000000 --2.731800 -3.045800 3.617112 0.000000 0.001407 0.000000 --2.669000 -3.045800 2.946821 0.000000 0.001841 0.000000 --2.606200 -3.045800 3.079538 0.000000 0.001746 0.000000 --2.543400 -3.045800 3.304096 0.000000 0.001596 0.000000 --2.480600 -3.045800 3.457665 0.000000 0.001500 0.000000 --2.417800 -3.045800 4.132940 0.000000 0.001144 0.000000 --2.355000 -3.045800 4.693685 0.000000 0.000914 0.000000 --2.292200 -3.045800 4.782520 0.000000 0.000882 0.000000 --2.229400 -3.045800 5.467735 0.000000 0.000670 0.000000 --2.166600 -3.045800 6.745492 0.000000 0.000402 0.000000 --2.103800 -3.045800 6.842026 0.000000 0.000386 0.000000 --2.041000 -3.045800 7.997130 0.000000 0.000243 0.000000 --1.978200 -3.045800 8.423156 0.000000 0.000205 0.000000 --1.915400 -3.045800 8.763224 0.000000 0.000179 0.000000 --1.852600 -3.045800 9.201143 0.000000 0.000150 0.000000 --1.789800 -3.045800 9.736632 0.000000 0.000121 0.000000 --1.727000 -3.045800 10.778373 0.000000 0.000080 0.000000 --1.664200 -3.045800 11.161855 0.000000 0.000068 0.000000 --1.601400 -3.045800 12.036542 0.000000 0.000048 0.000000 --1.538600 -3.045800 13.102978 0.000000 0.000031 0.000000 --1.475800 -3.045800 13.582576 0.000000 0.000026 0.000000 --1.413000 -3.045800 14.928932 0.000000 0.000015 0.000000 --1.350200 -3.045800 17.377602 0.000000 0.000006 0.000000 --1.287400 -3.045800 18.635710 0.000000 0.000003 0.000000 --1.224600 -3.045800 21.327082 0.000000 0.000001 0.000000 --1.161800 -3.045800 24.287963 0.000000 0.000000 0.000000 --1.099000 -3.045800 27.513314 0.000000 0.000000 0.000000 --1.036200 -3.045800 30.284800 0.000000 0.000000 0.000000 --0.973400 -3.045800 35.013229 0.000000 0.000000 0.000000 --0.910600 -3.045800 38.319987 0.000000 0.000000 0.000000 --0.847800 -3.045800 42.532448 0.000000 0.000000 0.000000 --0.785000 -3.045800 48.481651 0.000000 0.000000 0.000000 --0.722200 -3.045800 52.935817 0.000000 0.000000 0.000000 --0.659400 -3.045800 55.795365 0.000000 0.000000 0.000000 --0.596600 -3.045800 60.960383 0.000000 0.000000 0.000000 --0.533800 -3.045800 64.138585 0.000000 0.000000 0.000000 --0.471000 -3.045800 inf 0.000000 0.000000 0.000000 --0.408200 -3.045800 inf 0.000000 0.000000 0.000000 --0.345400 -3.045800 inf 0.000000 0.000000 0.000000 --0.282600 -3.045800 75.085793 0.000000 0.000000 0.000000 --0.219800 -3.045800 inf 0.000000 0.000000 0.000000 --0.157000 -3.045800 inf 0.000000 0.000000 0.000000 --0.094200 -3.045800 inf 0.000000 0.000000 0.000000 --0.031400 -3.045800 inf 0.000000 0.000000 0.000000 -0.031400 -3.045800 inf 0.000000 0.000000 0.000000 -0.094200 -3.045800 inf 0.000000 0.000000 0.000000 -0.157000 -3.045800 inf 0.000000 0.000000 0.000000 -0.219800 -3.045800 inf 0.000000 0.000000 0.000000 -0.282600 -3.045800 74.570144 0.000000 0.000000 0.000000 -0.345400 -3.045800 72.430494 0.000000 0.000000 0.000000 -0.408200 -3.045800 70.433943 0.000000 0.000000 0.000000 -0.471000 -3.045800 68.412059 0.000000 0.000000 0.000000 -0.533800 -3.045800 64.753642 0.000000 0.000000 0.000000 -0.596600 -3.045800 61.203441 0.000000 0.000000 0.000000 -0.659400 -3.045800 56.774560 0.000000 0.000000 0.000000 -0.722200 -3.045800 54.338023 0.000000 0.000000 0.000000 -0.785000 -3.045800 50.867409 0.000000 0.000000 0.000000 -0.847800 -3.045800 48.039968 0.000000 0.000000 0.000000 -0.910600 -3.045800 45.463089 0.000000 0.000000 0.000000 -0.973400 -3.045800 43.043330 0.000000 0.000000 0.000000 -1.036200 -3.045800 41.819912 0.000000 0.000000 0.000000 -1.099000 -3.045800 39.556347 0.000000 0.000000 0.000000 -1.161800 -3.045800 38.955385 0.000000 0.000000 0.000000 -1.224600 -3.045800 38.102358 0.000000 0.000000 0.000000 -1.287400 -3.045800 37.743656 0.000000 0.000000 0.000000 -1.350200 -3.045800 37.694824 0.000000 0.000000 0.000000 -1.413000 -3.045800 37.724394 0.000000 0.000000 0.000000 -1.475800 -3.045800 38.323116 0.000000 0.000000 0.000000 -1.538600 -3.045800 38.876651 0.000000 0.000000 0.000000 -1.601400 -3.045800 39.489534 0.000000 0.000000 0.000000 -1.664200 -3.045800 39.880366 0.000000 0.000000 0.000000 -1.727000 -3.045800 41.000026 0.000000 0.000000 0.000000 -1.789800 -3.045800 41.124405 0.000000 0.000000 0.000000 -1.852600 -3.045800 42.266702 0.000000 0.000000 0.000000 -1.915400 -3.045800 42.411009 0.000000 0.000000 0.000000 -1.978200 -3.045800 43.225405 0.000000 0.000000 0.000000 -2.041000 -3.045800 42.524086 0.000000 0.000000 0.000000 -2.103800 -3.045800 42.711373 0.000000 0.000000 0.000000 -2.166600 -3.045800 40.752087 0.000000 0.000000 0.000000 -2.229400 -3.045800 40.888149 0.000000 0.000000 0.000000 -2.292200 -3.045800 38.089933 0.000000 0.000000 0.000000 -2.355000 -3.045800 37.835022 0.000000 0.000000 0.000000 -2.417800 -3.045800 35.438157 0.000000 0.000000 0.000000 -2.480600 -3.045800 33.617861 0.000000 0.000000 0.000000 -2.543400 -3.045800 32.060711 0.000000 0.000000 0.000000 -2.606200 -3.045800 29.563289 0.000000 0.000000 0.000000 -2.669000 -3.045800 27.089944 0.000000 0.000000 0.000000 -2.731800 -3.045800 25.558349 0.000000 0.000000 0.000000 -2.794600 -3.045800 23.380359 0.000000 0.000001 0.000000 -2.857400 -3.045800 21.325887 0.000000 0.000001 0.000000 -2.920200 -3.045800 18.073498 0.000000 0.000004 0.000000 -2.983000 -3.045800 16.325004 0.000000 0.000009 0.000000 -3.045800 -3.045800 14.206416 0.000000 0.000020 0.000000 -3.108600 -3.045800 12.391851 0.000000 0.000042 0.000000 --3.108600 -2.983000 11.089106 0.000000 0.000070 0.000000 --3.045800 -2.983000 9.549123 0.000000 0.000130 0.000000 --2.983000 -2.983000 8.052125 0.000000 0.000238 0.000000 --2.920200 -2.983000 6.430459 0.000000 0.000456 0.000000 --2.857400 -2.983000 5.291408 0.000000 0.000719 0.000000 --2.794600 -2.983000 4.755366 0.000000 0.000892 0.000000 --2.731800 -2.983000 3.863549 0.000000 0.001275 0.000000 --2.669000 -2.983000 3.567797 0.000000 0.001435 0.000000 --2.606200 -2.983000 3.209081 0.000000 0.001658 0.000000 --2.543400 -2.983000 3.972570 0.000000 0.001220 0.000000 --2.480600 -2.983000 4.930223 0.000000 0.000831 0.000000 --2.417800 -2.983000 5.470004 0.000000 0.000670 0.000000 --2.355000 -2.983000 5.293875 0.000000 0.000719 0.000000 --2.292200 -2.983000 5.548983 0.000000 0.000649 0.000000 --2.229400 -2.983000 6.410199 0.000000 0.000459 0.000000 --2.166600 -2.983000 6.794910 0.000000 0.000394 0.000000 --2.103800 -2.983000 7.482873 0.000000 0.000299 0.000000 --2.041000 -2.983000 8.434624 0.000000 0.000204 0.000000 --1.978200 -2.983000 9.013554 0.000000 0.000162 0.000000 --1.915400 -2.983000 9.937137 0.000000 0.000112 0.000000 --1.852600 -2.983000 9.574072 0.000000 0.000129 0.000000 --1.789800 -2.983000 10.543790 0.000000 0.000088 0.000000 --1.727000 -2.983000 11.463357 0.000000 0.000061 0.000000 --1.664200 -2.983000 11.563659 0.000000 0.000058 0.000000 --1.601400 -2.983000 12.957532 0.000000 0.000033 0.000000 --1.538600 -2.983000 13.655768 0.000000 0.000025 0.000000 --1.475800 -2.983000 14.475374 0.000000 0.000018 0.000000 --1.413000 -2.983000 15.978138 0.000000 0.000010 0.000000 --1.350200 -2.983000 17.792226 0.000000 0.000005 0.000000 --1.287400 -2.983000 20.517967 0.000000 0.000002 0.000000 --1.224600 -2.983000 22.764752 0.000000 0.000001 0.000000 --1.161800 -2.983000 25.666880 0.000000 0.000000 0.000000 --1.099000 -2.983000 28.902714 0.000000 0.000000 0.000000 --1.036200 -2.983000 32.134808 0.000000 0.000000 0.000000 --0.973400 -2.983000 36.456729 0.000000 0.000000 0.000000 --0.910600 -2.983000 40.045244 0.000000 0.000000 0.000000 --0.847800 -2.983000 45.489912 0.000000 0.000000 0.000000 --0.785000 -2.983000 48.672595 0.000000 0.000000 0.000000 --0.722200 -2.983000 56.659920 0.000000 0.000000 0.000000 --0.659400 -2.983000 58.889846 0.000000 0.000000 0.000000 --0.596600 -2.983000 62.691913 0.000000 0.000000 0.000000 --0.533800 -2.983000 64.991793 0.000000 0.000000 0.000000 --0.471000 -2.983000 69.849159 0.000000 0.000000 0.000000 --0.408200 -2.983000 inf 0.000000 0.000000 0.000000 --0.345400 -2.983000 inf 0.000000 0.000000 0.000000 --0.282600 -2.983000 inf 0.000000 0.000000 0.000000 --0.219800 -2.983000 inf 0.000000 0.000000 0.000000 --0.157000 -2.983000 inf 0.000000 0.000000 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(comma separated for multiple dimensions). Also accepts "pi". - max_hist: long: max value_name: HIST_MAX takes_value: true required: true allow_hyphen_values: true - help: Histogram maxima (comma separated) + help: Histogram maxima (comma separated). Also accepts "pi". - bins: short: b long: bins diff --git a/src/main.rs b/src/main.rs index f0732e0..02bd99d 100644 --- a/src/main.rs +++ b/src/main.rs @@ -23,9 +23,25 @@ fn cli() -> Result { let cyclic: bool = matches.is_present("cyclic"); let hist_min: Vec = matches.value_of("min_hist").unwrap() - .split(',').map(|x| { x.parse().unwrap() }).collect(); + .split(',').map(|x| { + if x.to_ascii_lowercase() == "pi" { + std::f64::consts::PI + } else if x.to_ascii_lowercase() == "-pi" { + -std::f64::consts::PI + } else { + x.parse().unwrap() + } + }).collect(); let hist_max: Vec = matches.value_of("max_hist").unwrap() - .split(',').map(|x| { x.parse().unwrap() }).collect(); + .split(',').map(|x| { + if x.to_ascii_lowercase() == "pi" { + std::f64::consts::PI + } else if x.to_ascii_lowercase() == "-pi" { + -std::f64::consts::PI + } else { + x.parse().unwrap() + } + }).collect(); let num_bins: Vec = matches.value_of("bins").unwrap() .split(',').map(|x| { x.parse().unwrap() }).collect(); let bootstrap: usize = matches.value_of("bootstrap").unwrap_or("0").parse() diff --git a/tests/cli.rs b/tests/cli.rs index 3131900..0b2fa85 100644 --- a/tests/cli.rs +++ b/tests/cli.rs @@ -1,14 +1,14 @@ -use std::process::Command; -use std::fs; +mod command; #[cfg(test)] mod integration { - use Command; - use fs; + + use std::process::Command; + use super::command::get_command; #[test] fn no_args() { - let output = Command::new("./target/debug/wham") + let output = get_command() .output() .expect("failed to execute process"); let expected_error = "The following required arguments were not provided"; @@ -18,7 +18,7 @@ mod integration { #[test] fn unparseable_bias_pos() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"]) .args(&["-f", "tests/data/metadata_unparseable1.dat"]) .args(&["-o", "/dev/null"]) @@ -33,7 +33,7 @@ mod integration { #[test] fn unparseable_bias_fc() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"]) .args(&["-f", "tests/data/metadata_unparseable2.dat"]) .args(&["-o", "/dev/null"]) @@ -48,7 +48,7 @@ mod integration { #[test] fn no_convergence() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"]) .args(&["--iterations", "10"]) .args(&["-f", "example/1d_cyclic/metadata.dat"]) @@ -64,7 +64,7 @@ mod integration { #[test] fn unparseable_timeseries() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"]) .args(&["-f", "tests/data/metadata_unparseable3.dat"]) .args(&["-o", "/dev/null"]) @@ -79,7 +79,7 @@ mod integration { #[test] fn unparseable_timeseries_empty() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"]) .args(&["-f", "tests/data/metadata_unparseable4.dat"]) .args(&["-o", "/dev/null"]) @@ -94,7 +94,7 @@ mod integration { #[test] fn skip_rows() { - let output = Command::new("./target/debug/wham") + let output = get_command() .args(&["--bins", "100", "--max", "3.14", "--min", "-3.14", "-T", "300", "--cyclic"]) .args(&["-f", "example/1d_cyclic/metadata.dat"]) .args(&["-o", "/tmp/wham_test_1d_cyclic.out"]) diff --git a/tests/command.rs b/tests/command.rs new file mode 100644 index 0000000..818504c --- /dev/null +++ b/tests/command.rs @@ -0,0 +1,13 @@ +use std::process::Command; +use std::env; + +pub fn get_command() -> Command { + let exe = env::current_exe().unwrap(); + let path = exe.to_str().unwrap(); + let cmd = if path.contains("release") { + "./target/release/wham" + } else { + "./target/debug/wham" + }; + Command::new(cmd) +} \ No newline at end of file diff --git a/tests/examples.rs b/tests/examples.rs index 765671d..84b3743 100644 --- a/tests/examples.rs +++ b/tests/examples.rs @@ -1,14 +1,15 @@ -use std::process::Command; -use std::fs; +mod command; #[cfg(test)] mod integration { - use Command; - use fs; + + use std::process::Command; + use std::fs; + use super::command::get_command; #[test] fn wham_1d() { - Command::new("./target/debug/wham") + get_command() .args(&["--bins", "100", "--max", "4.5", "--min", "0.7", "-T", "310"]) .args(&["-f", "example/1d/metadata.dat"]) .args(&["-o", "/tmp/wham_test_1d.out"]) @@ -27,8 +28,8 @@ mod integration { #[test] fn wham_1d_cyclic() { - Command::new("./target/debug/wham") - .args(&["--bins", "100", "--max", "3.14", "--min", "-3.14", "-T", "300", "--cyclic"]) + get_command() + .args(&["--bins", "100", "--max", "pi", "--min", "-pi", "-T", "300", "--cyclic"]) .args(&["-f", "example/1d_cyclic/metadata.dat"]) .args(&["-o", "/tmp/wham_test_1d_cyclic.out"]) .output() @@ -47,8 +48,8 @@ mod integration { #[test] #[ignore] // expensive fn wham_2d_cyclic() { - Command::new("./target/debug/wham") - .args(&["--bins", "100,100", "--max", "3.14,3.14", "--min", "-3.14,-3.14", "-T", "300", "--cyclic"]) + get_command() + .args(&["--bins", "100,100", "--max", "pi,pi", "--min", "-pi,-pi", "-T", "300", "--cyclic"]) .args(&["-f", "example/2d_cyclic/metadata.dat"]) .args(&["-o", "/tmp/wham_test_2d_cyclic.out"]) .output()