diff --git a/example/1d/wham.out b/example/1d/wham.out index a7673a9..6b17501 100644 --- a/example/1d/wham.out +++ b/example/1d/wham.out @@ -1,101 +1,101 @@ -#x Free Energy Probability --3.108600 7.118166 0.003561 --3.045800 5.331290 0.007290 --2.983000 3.879241 0.013048 --2.920200 2.968659 0.018796 --2.857400 1.942494 0.028362 --2.794600 1.418408 0.034994 --2.731800 1.169398 0.038668 --2.669000 0.843024 0.044073 --2.606200 0.636021 0.047887 --2.543400 0.720123 0.046299 --2.480600 1.066434 0.040297 --2.417800 1.509855 0.033734 --2.355000 2.015549 0.027544 --2.292200 2.226942 0.025306 --2.229400 2.573176 0.022026 --2.166600 2.591946 0.021861 --2.103800 2.476835 0.022893 --2.041000 2.513953 0.022555 --1.978200 2.470032 0.022956 --1.915400 2.227585 0.025299 --1.852600 2.105310 0.026570 --1.789800 1.778779 0.030286 --1.727000 1.447127 0.034593 --1.664200 0.906384 0.042968 --1.601400 0.304263 0.054699 --1.538600 0.247397 0.055960 --1.475800 0.000000 0.061795 --1.413000 0.536142 0.049843 --1.350200 1.428046 0.034859 --1.287400 2.398149 0.023627 --1.224600 3.784647 0.013552 --1.161800 5.696583 0.006297 --1.099000 7.656158 0.002870 --1.036200 9.955000 0.001142 --0.973400 12.357407 0.000436 --0.910600 14.954254 0.000154 --0.847800 17.745327 0.000050 --0.785000 20.559461 0.000016 --0.722200 22.783560 0.000007 --0.659400 25.175865 0.000003 --0.596600 26.419980 0.000002 --0.533800 27.885999 0.000001 --0.471000 29.029334 0.000001 --0.408200 30.366556 0.000000 --0.345400 31.615252 0.000000 --0.282600 32.781716 0.000000 --0.219800 33.731378 0.000000 --0.157000 34.476014 0.000000 --0.094200 35.387300 0.000000 --0.031400 35.579756 0.000000 -0.031400 35.520194 0.000000 -0.094200 35.344763 0.000000 -0.157000 34.886460 0.000000 -0.219800 33.633998 0.000000 -0.282600 32.686511 0.000000 -0.345400 31.211777 0.000000 -0.408200 29.680451 0.000000 -0.471000 28.032242 0.000001 -0.533800 26.439599 0.000002 -0.596600 24.432467 0.000003 -0.659400 22.309893 0.000008 -0.722200 20.186040 0.000019 -0.785000 18.295046 0.000040 -0.847800 16.221232 0.000093 -0.910600 14.251911 0.000204 -0.973400 12.562353 0.000402 -1.036200 11.184029 0.000698 -1.099000 10.040677 0.001103 -1.161800 9.369064 0.001444 -1.224600 9.095392 0.001612 -1.287400 9.256035 0.001511 -1.350200 9.814068 0.001208 -1.413000 10.945207 0.000768 -1.475800 12.518898 0.000409 -1.538600 14.409744 0.000191 -1.601400 16.451965 0.000084 -1.664200 18.589166 0.000036 -1.727000 20.669504 0.000016 -1.789800 22.804791 0.000007 -1.852600 24.531690 0.000003 -1.915400 26.182612 0.000002 -1.978200 27.279439 0.000001 -2.041000 28.571380 0.000001 -2.103800 29.328969 0.000000 -2.166600 29.897739 0.000000 -2.229400 30.320908 0.000000 -2.292200 30.065391 0.000000 -2.355000 29.809137 0.000000 -2.417800 29.340601 0.000000 -2.480600 28.473346 0.000001 -2.543400 27.679353 0.000001 -2.606200 26.453160 0.000002 -2.669000 24.424649 0.000003 -2.731800 22.285933 0.000008 -2.794600 19.958407 0.000021 -2.857400 17.606291 0.000053 -2.920200 15.420138 0.000128 -2.983000 13.069599 0.000328 -3.045800 11.036085 0.000740 -3.108600 9.015657 0.001664 +#coord1 Free Energy Probability +-3.108600 7.118166 0.003561 +-3.045800 5.331290 0.007290 +-2.983000 3.879241 0.013048 +-2.920200 2.968659 0.018796 +-2.857400 1.942494 0.028362 +-2.794600 1.418408 0.034994 +-2.731800 1.169398 0.038668 +-2.669000 0.843024 0.044073 +-2.606200 0.636021 0.047887 +-2.543400 0.720123 0.046299 +-2.480600 1.066434 0.040297 +-2.417800 1.509855 0.033734 +-2.355000 2.015549 0.027544 +-2.292200 2.226942 0.025306 +-2.229400 2.573176 0.022026 +-2.166600 2.591946 0.021861 +-2.103800 2.476835 0.022893 +-2.041000 2.513953 0.022555 +-1.978200 2.470032 0.022956 +-1.915400 2.227585 0.025299 +-1.852600 2.105310 0.026570 +-1.789800 1.778779 0.030286 +-1.727000 1.447127 0.034593 +-1.664200 0.906384 0.042968 +-1.601400 0.304263 0.054699 +-1.538600 0.247397 0.055960 +-1.475800 0.000000 0.061795 +-1.413000 0.536142 0.049843 +-1.350200 1.428046 0.034859 +-1.287400 2.398149 0.023627 +-1.224600 3.784647 0.013552 +-1.161800 5.696583 0.006297 +-1.099000 7.656158 0.002870 +-1.036200 9.955000 0.001142 +-0.973400 12.357407 0.000436 +-0.910600 14.954254 0.000154 +-0.847800 17.745327 0.000050 +-0.785000 20.559461 0.000016 +-0.722200 22.783560 0.000007 +-0.659400 25.175865 0.000003 +-0.596600 26.419980 0.000002 +-0.533800 27.885999 0.000001 +-0.471000 29.029334 0.000001 +-0.408200 30.366556 0.000000 +-0.345400 31.615252 0.000000 +-0.282600 32.781716 0.000000 +-0.219800 33.731378 0.000000 +-0.157000 34.476014 0.000000 +-0.094200 35.387300 0.000000 +-0.031400 35.579756 0.000000 +0.031400 35.520194 0.000000 +0.094200 35.344763 0.000000 +0.157000 34.886460 0.000000 +0.219800 33.633998 0.000000 +0.282600 32.686511 0.000000 +0.345400 31.211777 0.000000 +0.408200 29.680451 0.000000 +0.471000 28.032242 0.000001 +0.533800 26.439599 0.000002 +0.596600 24.432467 0.000003 +0.659400 22.309893 0.000008 +0.722200 20.186040 0.000019 +0.785000 18.295046 0.000040 +0.847800 16.221232 0.000093 +0.910600 14.251911 0.000204 +0.973400 12.562353 0.000402 +1.036200 11.184029 0.000698 +1.099000 10.040677 0.001103 +1.161800 9.369064 0.001444 +1.224600 9.095392 0.001612 +1.287400 9.256035 0.001511 +1.350200 9.814068 0.001208 +1.413000 10.945207 0.000768 +1.475800 12.518898 0.000409 +1.538600 14.409744 0.000191 +1.601400 16.451965 0.000084 +1.664200 18.589166 0.000036 +1.727000 20.669504 0.000016 +1.789800 22.804791 0.000007 +1.852600 24.531690 0.000003 +1.915400 26.182612 0.000002 +1.978200 27.279439 0.000001 +2.041000 28.571380 0.000001 +2.103800 29.328969 0.000000 +2.166600 29.897739 0.000000 +2.229400 30.320908 0.000000 +2.292200 30.065391 0.000000 +2.355000 29.809137 0.000000 +2.417800 29.340601 0.000000 +2.480600 28.473346 0.000001 +2.543400 27.679353 0.000001 +2.606200 26.453160 0.000002 +2.669000 24.424649 0.000003 +2.731800 22.285933 0.000008 +2.794600 19.958407 0.000021 +2.857400 17.606291 0.000053 +2.920200 15.420138 0.000128 +2.983000 13.069599 0.000328 +3.045800 11.036085 0.000740 +3.108600 9.015657 0.001664 diff --git a/example/2d/wham.out b/example/2d/wham.out index d5f35ca..ce0a31a 100644 --- a/example/2d/wham.out +++ b/example/2d/wham.out @@ -1,10001 +1,10001 @@ -#x Free Energy Probability --3.109590 -3.109590 10.330312 0.000095 --3.046770 -3.109590 8.907360 0.000168 --2.983950 -3.109590 7.431969 0.000303 --2.921130 -3.109590 6.170882 0.000502 --2.858310 -3.109590 4.982956 0.000809 --2.795490 -3.109590 3.584741 0.001417 --2.732670 -3.109590 3.025337 0.001773 --2.669850 -3.109590 2.783093 0.001954 --2.607030 -3.109590 2.672830 0.002042 --2.544210 -3.109590 2.850368 0.001902 --2.481390 -3.109590 3.004973 0.001788 --2.418570 -3.109590 3.664046 0.001373 --2.355750 -3.109590 4.310310 0.001059 --2.292930 -3.109590 4.448093 0.001002 --2.230110 -3.109590 4.715495 0.000900 --2.167290 -3.109590 6.351026 0.000467 --2.104470 -3.109590 6.314300 0.000474 --2.041650 -3.109590 6.587498 0.000425 --1.978830 -3.109590 7.496151 0.000295 --1.916010 -3.109590 7.987282 0.000243 --1.853190 -3.109590 8.014677 0.000240 --1.790370 -3.109590 8.959678 0.000164 --1.727550 -3.109590 9.822443 0.000116 --1.664730 -3.109590 10.117475 0.000103 --1.601910 -3.109590 10.966425 0.000073 --1.539090 -3.109590 11.565800 0.000058 --1.476270 -3.109590 12.863946 0.000034 --1.413450 -3.109590 14.052717 0.000021 --1.350630 -3.109590 15.933668 0.000010 --1.287810 -3.109590 18.010455 0.000004 --1.224990 -3.109590 20.273274 0.000002 --1.162170 -3.109590 22.992340 0.000001 --1.099350 -3.109590 25.619424 0.000000 --1.036530 -3.109590 29.309305 0.000000 --0.973710 -3.109590 32.321049 0.000000 --0.910890 -3.109590 36.696645 0.000000 --0.848070 -3.109590 40.800078 0.000000 --0.785250 -3.109590 46.431170 0.000000 --0.722430 -3.109590 50.396299 0.000000 --0.659610 -3.109590 56.087684 0.000000 --0.596790 -3.109590 59.318899 0.000000 --0.533970 -3.109590 65.964821 0.000000 --0.471150 -3.109590 inf 0.000000 --0.408330 -3.109590 inf 0.000000 --0.345510 -3.109590 inf 0.000000 --0.282690 -3.109590 inf 0.000000 --0.219870 -3.109590 inf 0.000000 --0.157050 -3.109590 inf 0.000000 --0.094230 -3.109590 inf 0.000000 --0.031410 -3.109590 inf 0.000000 -0.031410 -3.109590 inf 0.000000 -0.094230 -3.109590 inf 0.000000 -0.157050 -3.109590 78.340235 0.000000 -0.219870 -3.109590 inf 0.000000 -0.282690 -3.109590 inf 0.000000 -0.345510 -3.109590 inf 0.000000 -0.408330 -3.109590 75.273840 0.000000 -0.471150 -3.109590 72.240746 0.000000 -0.533970 -3.109590 67.526576 0.000000 -0.596790 -3.109590 63.034852 0.000000 -0.659610 -3.109590 59.376705 0.000000 -0.722430 -3.109590 56.034584 0.000000 -0.785250 -3.109590 53.006794 0.000000 -0.848070 -3.109590 50.143081 0.000000 -0.910890 -3.109590 47.292297 0.000000 -0.973710 -3.109590 45.098324 0.000000 -1.036530 -3.109590 42.713024 0.000000 -1.099350 -3.109590 41.219462 0.000000 -1.162170 -3.109590 40.393133 0.000000 -1.224990 -3.109590 39.458198 0.000000 -1.287810 -3.109590 39.209893 0.000000 -1.350630 -3.109590 39.318067 0.000000 -1.413450 -3.109590 39.025869 0.000000 -1.476270 -3.109590 40.224779 0.000000 -1.539090 -3.109590 40.231737 0.000000 -1.601910 -3.109590 40.501632 0.000000 -1.664730 -3.109590 41.333615 0.000000 -1.727550 -3.109590 42.314414 0.000000 -1.790370 -3.109590 41.970148 0.000000 -1.853190 -3.109590 43.367380 0.000000 -1.916010 -3.109590 43.724592 0.000000 -1.978830 -3.109590 43.796926 0.000000 -2.041650 -3.109590 43.299540 0.000000 -2.104470 -3.109590 43.640131 0.000000 -2.167290 -3.109590 41.634923 0.000000 -2.230110 -3.109590 40.961923 0.000000 -2.292930 -3.109590 39.943411 0.000000 -2.355750 -3.109590 39.021808 0.000000 -2.418570 -3.109590 36.133151 0.000000 -2.481390 -3.109590 34.276736 0.000000 -2.544210 -3.109590 33.150615 0.000000 -2.607030 -3.109590 30.195126 0.000000 -2.669850 -3.109590 28.031479 0.000000 -2.732670 -3.109590 25.939902 0.000000 -2.795490 -3.109590 23.147646 0.000001 -2.858310 -3.109590 20.408675 0.000002 -2.921130 -3.109590 17.935156 0.000004 -2.983950 -3.109590 15.739806 0.000011 -3.046770 -3.109590 13.715926 0.000024 -3.109590 -3.109590 12.827042 0.000035 --3.109590 -3.046770 10.783811 0.000079 --3.046770 -3.046770 9.207155 0.000149 --2.983950 -3.046770 7.385314 0.000309 --2.921130 -3.046770 6.330448 0.000471 --2.858310 -3.046770 5.362499 0.000695 --2.795490 -3.046770 4.541970 0.000965 --2.732670 -3.046770 3.649925 0.001380 --2.669850 -3.046770 2.929513 0.001843 --2.607030 -3.046770 3.060033 0.001749 --2.544210 -3.046770 3.309183 0.001582 --2.481390 -3.046770 3.488260 0.001473 --2.418570 -3.046770 4.049203 0.001176 --2.355750 -3.046770 4.704704 0.000904 --2.292930 -3.046770 4.761309 0.000884 --2.230110 -3.046770 5.544934 0.000646 --2.167290 -3.046770 6.728246 0.000402 --2.104470 -3.046770 6.863270 0.000381 --2.041650 -3.046770 7.983714 0.000243 --1.978830 -3.046770 8.500145 0.000197 --1.916010 -3.046770 8.674130 0.000184 --1.853190 -3.046770 9.154376 0.000152 --1.790370 -3.046770 9.692584 0.000122 --1.727550 -3.046770 10.769463 0.000080 --1.664730 -3.046770 11.153842 0.000068 --1.601910 -3.046770 11.968017 0.000049 --1.539090 -3.046770 13.127656 0.000031 --1.476270 -3.046770 13.555591 0.000026 --1.413450 -3.046770 14.806540 0.000016 --1.350630 -3.046770 17.295884 0.000006 --1.287810 -3.046770 18.648417 0.000003 --1.224990 -3.046770 21.322013 0.000001 --1.162170 -3.046770 24.216278 0.000000 --1.099350 -3.046770 27.460910 0.000000 --1.036530 -3.046770 30.347770 0.000000 --0.973710 -3.046770 34.944414 0.000000 --0.910890 -3.046770 38.357347 0.000000 --0.848070 -3.046770 42.631159 0.000000 --0.785250 -3.046770 48.490160 0.000000 --0.722430 -3.046770 52.946025 0.000000 --0.659610 -3.046770 55.806559 0.000000 --0.596790 -3.046770 61.689270 0.000000 --0.533970 -3.046770 64.149189 0.000000 --0.471150 -3.046770 inf 0.000000 --0.408330 -3.046770 inf 0.000000 --0.345510 -3.046770 inf 0.000000 --0.282690 -3.046770 75.093339 0.000000 --0.219870 -3.046770 inf 0.000000 --0.157050 -3.046770 inf 0.000000 --0.094230 -3.046770 inf 0.000000 --0.031410 -3.046770 inf 0.000000 -0.031410 -3.046770 inf 0.000000 -0.094230 -3.046770 inf 0.000000 -0.157050 -3.046770 inf 0.000000 -0.219870 -3.046770 inf 0.000000 -0.282690 -3.046770 74.589236 0.000000 -0.345510 -3.046770 72.453286 0.000000 -0.408330 -3.046770 70.459786 0.000000 -0.471150 -3.046770 68.439805 0.000000 -0.533970 -3.046770 64.782159 0.000000 -0.596790 -3.046770 61.353637 0.000000 -0.659610 -3.046770 56.851130 0.000000 -0.722430 -3.046770 54.320139 0.000000 -0.785250 -3.046770 50.895558 0.000000 -0.848070 -3.046770 48.043591 0.000000 -0.910890 -3.046770 45.517237 0.000000 -0.973710 -3.046770 43.018079 0.000000 -1.036530 -3.046770 41.857002 0.000000 -1.099350 -3.046770 39.596464 0.000000 -1.162170 -3.046770 38.907085 0.000000 -1.224990 -3.046770 38.146131 0.000000 -1.287810 -3.046770 37.715819 0.000000 -1.350630 -3.046770 37.713388 0.000000 -1.413450 -3.046770 37.797232 0.000000 -1.476270 -3.046770 38.435172 0.000000 -1.539090 -3.046770 38.960415 0.000000 -1.601910 -3.046770 39.619466 0.000000 -1.664730 -3.046770 39.928994 0.000000 -1.727550 -3.046770 40.992852 0.000000 -1.790370 -3.046770 40.965512 0.000000 -1.853190 -3.046770 42.569812 0.000000 -1.916010 -3.046770 42.459990 0.000000 -1.978830 -3.046770 43.395122 0.000000 -2.041650 -3.046770 42.570400 0.000000 -2.104470 -3.046770 42.890391 0.000000 -2.167290 -3.046770 40.714896 0.000000 -2.230110 -3.046770 41.056382 0.000000 -2.292930 -3.046770 38.260469 0.000000 -2.355750 -3.046770 37.688749 0.000000 -2.418570 -3.046770 35.475980 0.000000 -2.481390 -3.046770 33.770518 0.000000 -2.544210 -3.046770 32.155955 0.000000 -2.607030 -3.046770 29.508098 0.000000 -2.669850 -3.046770 27.051040 0.000000 -2.732670 -3.046770 25.637023 0.000000 -2.795490 -3.046770 23.414975 0.000000 -2.858310 -3.046770 21.278512 0.000001 -2.921130 -3.046770 18.059039 0.000004 -2.983950 -3.046770 16.362586 0.000008 -3.046770 -3.046770 14.216539 0.000020 -3.109590 -3.046770 12.424555 0.000041 --3.109590 -2.983950 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31.073727 0.000000 -1.978830 -2.104470 32.770460 0.000000 -2.041650 -2.104470 33.283809 0.000000 -2.104470 -2.104470 34.053982 0.000000 -2.167290 -2.104470 33.956541 0.000000 -2.230110 -2.104470 34.502380 0.000000 -2.292930 -2.104470 34.976796 0.000000 -2.355750 -2.104470 34.431170 0.000000 -2.418570 -2.104470 33.558382 0.000000 -2.481390 -2.104470 33.114908 0.000000 -2.544210 -2.104470 32.626431 0.000000 -2.607030 -2.104470 31.804863 0.000000 -2.669850 -2.104470 30.706305 0.000000 -2.732670 -2.104470 28.948410 0.000000 -2.795490 -2.104470 28.119281 0.000000 -2.858310 -2.104470 26.791141 0.000000 -2.921130 -2.104470 25.144607 0.000000 -2.983950 -2.104470 24.691087 0.000000 -3.046770 -2.104470 22.145776 0.000001 -3.109590 -2.104470 21.106534 0.000001 --3.109590 -2.041650 19.795001 0.000002 --3.046770 -2.041650 18.191169 0.000004 --2.983950 -2.041650 16.115824 0.000009 --2.921130 -2.041650 14.447088 0.000018 --2.858310 -2.041650 12.830939 0.000035 --2.795490 -2.041650 11.603281 0.000057 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32.358914 0.000000 -2.041650 -2.041650 33.675098 0.000000 -2.104470 -2.041650 33.134219 0.000000 -2.167290 -2.041650 33.964836 0.000000 -2.230110 -2.041650 34.740416 0.000000 -2.292930 -2.041650 33.501980 0.000000 -2.355750 -2.041650 33.896118 0.000000 -2.418570 -2.041650 34.292125 0.000000 -2.481390 -2.041650 34.734957 0.000000 -2.544210 -2.041650 32.380555 0.000000 -2.607030 -2.041650 31.615584 0.000000 -2.669850 -2.041650 31.540304 0.000000 -2.732670 -2.041650 29.206162 0.000000 -2.795490 -2.041650 28.858270 0.000000 -2.858310 -2.041650 27.302407 0.000000 -2.921130 -2.041650 25.753182 0.000000 -2.983950 -2.041650 23.664666 0.000000 -3.046770 -2.041650 22.656118 0.000001 -3.109590 -2.041650 21.363500 0.000001 --3.109590 -1.978830 19.544505 0.000002 --3.046770 -1.978830 18.602229 0.000003 --2.983950 -1.978830 16.251839 0.000009 --2.921130 -1.978830 14.432248 0.000018 --2.858310 -1.978830 13.085801 0.000031 --2.795490 -1.978830 12.069886 0.000047 --2.732670 -1.978830 11.169410 0.000068 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0.000067 --2.607030 -1.916010 11.352027 0.000063 --2.544210 -1.916010 12.083403 0.000047 --2.481390 -1.916010 12.380543 0.000042 --2.418570 -1.916010 12.834685 0.000035 --2.355750 -1.916010 13.331433 0.000028 --2.292930 -1.916010 13.835269 0.000023 --2.230110 -1.916010 14.585662 0.000017 --2.167290 -1.916010 15.010979 0.000015 --2.104470 -1.916010 15.539837 0.000012 --2.041650 -1.916010 15.867119 0.000010 --1.978830 -1.916010 16.955220 0.000007 --1.916010 -1.916010 17.211054 0.000006 --1.853190 -1.916010 17.223178 0.000006 --1.790370 -1.916010 17.982431 0.000004 --1.727550 -1.916010 19.011164 0.000003 --1.664730 -1.916010 19.453585 0.000002 --1.601910 -1.916010 20.477468 0.000002 --1.539090 -1.916010 21.412606 0.000001 --1.476270 -1.916010 22.881294 0.000001 --1.413450 -1.916010 24.216802 0.000000 --1.350630 -1.916010 25.838483 0.000000 --1.287810 -1.916010 27.884261 0.000000 --1.224990 -1.916010 30.414747 0.000000 --1.162170 -1.916010 32.418755 0.000000 --1.099350 -1.916010 34.912829 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18.061430 0.000004 --2.104470 0.533970 16.877412 0.000007 --2.041650 0.533970 15.720954 0.000011 --1.978830 0.533970 14.822453 0.000016 --1.916010 0.533970 14.041759 0.000021 --1.853190 0.533970 13.193474 0.000030 --1.790370 0.533970 12.374213 0.000042 --1.727550 0.533970 10.874693 0.000076 --1.664730 0.533970 10.466343 0.000090 --1.601910 0.533970 9.974049 0.000109 --1.539090 0.533970 9.616516 0.000126 --1.476270 0.533970 9.858108 0.000115 --1.413450 0.533970 9.767658 0.000119 --1.350630 0.533970 10.428144 0.000091 --1.287810 0.533970 10.863449 0.000077 --1.224990 0.533970 12.180775 0.000045 --1.162170 0.533970 13.057083 0.000032 --1.099350 0.533970 15.135807 0.000014 --1.036530 0.533970 17.267760 0.000006 --0.973710 0.533970 19.671184 0.000002 --0.910890 0.533970 21.573055 0.000001 --0.848070 0.533970 24.462286 0.000000 --0.785250 0.533970 26.733464 0.000000 --0.722430 0.533970 30.002394 0.000000 --0.659610 0.533970 31.969766 0.000000 --0.596790 0.533970 35.359906 0.000000 --0.533970 0.533970 37.697587 0.000000 --0.471150 0.533970 41.698815 0.000000 --0.408330 0.533970 43.958237 0.000000 --0.345510 0.533970 46.144197 0.000000 --0.282690 0.533970 48.859420 0.000000 --0.219870 0.533970 49.929739 0.000000 --0.157050 0.533970 51.657142 0.000000 --0.094230 0.533970 53.404165 0.000000 --0.031410 0.533970 54.732000 0.000000 -0.031410 0.533970 54.975838 0.000000 -0.094230 0.533970 56.906304 0.000000 -0.157050 0.533970 56.666261 0.000000 -0.219870 0.533970 55.193291 0.000000 -0.282690 0.533970 54.564158 0.000000 -0.345510 0.533970 55.830918 0.000000 -0.408330 0.533970 54.535487 0.000000 -0.471150 0.533970 53.160627 0.000000 -0.533970 0.533970 51.831595 0.000000 -0.596790 0.533970 50.735846 0.000000 -0.659610 0.533970 49.334501 0.000000 -0.722430 0.533970 47.980710 0.000000 -0.785250 0.533970 47.315197 0.000000 -0.848070 0.533970 46.513502 0.000000 -0.910890 0.533970 46.004563 0.000000 -0.973710 0.533970 45.628162 0.000000 -1.036530 0.533970 45.058462 0.000000 -1.099350 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8.477820 0.000199 --2.355750 2.104470 7.493068 0.000296 --2.292930 2.104470 7.008431 0.000359 --2.230110 2.104470 7.607593 0.000282 --2.167290 2.104470 6.559757 0.000430 --2.104470 2.104470 6.705702 0.000405 --2.041650 2.104470 5.731191 0.000599 --1.978830 2.104470 5.403202 0.000683 --1.916010 2.104470 5.078295 0.000779 --1.853190 2.104470 4.505103 0.000980 --1.790370 2.104470 4.299921 0.001064 --1.727550 2.104470 3.733789 0.001335 --1.664730 2.104470 4.379074 0.001030 --1.601910 2.104470 3.857614 0.001270 --1.539090 2.104470 4.333332 0.001050 --1.476270 2.104470 4.676573 0.000915 --1.413450 2.104470 5.211590 0.000738 --1.350630 2.104470 6.608445 0.000422 --1.287810 2.104470 7.321014 0.000317 --1.224990 2.104470 8.424171 0.000204 --1.162170 2.104470 9.855068 0.000115 --1.099350 2.104470 12.311362 0.000043 --1.036530 2.104470 15.167530 0.000014 --0.973710 2.104470 17.874315 0.000005 --0.910890 2.104470 19.402896 0.000002 --0.848070 2.104470 22.425534 0.000001 --0.785250 2.104470 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3.109590 20.661818 0.000002 +2.921130 3.109590 18.323875 0.000004 +2.983950 3.109590 15.828601 0.000010 +3.046770 3.109590 13.797132 0.000024 +3.109590 3.109590 12.084092 0.000047 diff --git a/src/io.rs b/src/io.rs index d9ab260..f3016ca 100644 --- a/src/io.rs +++ b/src/io.rs @@ -176,16 +176,18 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Option { Some(Histogram::new(num_points as u32, hist)) } -// TODO multidimensional output pub fn write_results(out_file: &str, ds: &Dataset, free: &Vec, prob: &Vec) -> Result<(), Box> { let output = File::create(out_file)?; let mut buf = BufWriter::new(output); - writeln!(buf, "#{}\t{}\t{}", "x", "Free Energy", "Probability"); // TODO better format (coord1, coord2..) + + + let header: String = (0..ds.dimens_lengths.len()).map(|d| {format!("coord{}", d+1)}).collect::>().join(" "); + writeln!(buf, "#{} {} {}", header, "Free Energy", "Probability"); for bin in 0..free.len() { let coords = ds.get_coords_for_bin(bin); - let coords_str: String = coords.iter().map(|c| {format!("{:8.6}", c)}) + let coords_str: String = coords.iter().map(|c| {format!("{:8.6} ", c)}) .collect::>().join("\t"); - writeln!(buf, "{}\t{:8.6}\t{:8.6}", coords_str, free[bin], prob[bin])?; + writeln!(buf, "{}{:8.6} {:8.6}", coords_str, free[bin], prob[bin])?; } Ok(()) }