Mercurial > repos > chemteam > biomd_extract_clusters

comparison test-data/NEQGamma_ofrict.txt @ 2:e0ecaf2d05fb draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:39:27 +0000
parents 078dfd7fb26d
children
comparison
equal deleted inserted replaced
1:078dfd7fb26d 2:e0ecaf2d05fb
1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff 1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff
2 0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524 2 0.00000000 439653.22756622 0.00000000 39.85704130 -164.30975524
3 0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457 3 0.00000200 41861.51118060 -309.80490686 39.90128147 -42.50284457
4 0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205 4 0.00000400 -4760.58383990 -1433.31122481 39.98937507 132.75776205
5 0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877 5 0.00000600 -52063.97568219 -1302.42266399 40.10796653 273.24484877
6 0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440 6 0.00000800 -94137.43307581 -696.00283593 40.26787861 322.90057440
7 0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801 7 0.00001000 -109240.44374298 59.67135417 40.47438205 310.49706801
8 0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201 8 0.00001200 -91296.29474097 200.26534006 40.74119359 300.71687201
9 0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795 9 0.00001400 -42279.73264591 -211.00314767 41.08344474 307.77939795
10 0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364 10 0.00001600 29083.13222726 -299.86397145 41.51045417 289.59363364
11 0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715 11 0.00001800 100957.95082594 706.27695160 42.02391473 213.62523715
12 0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000 12 0.00002000 150492.32652407 2436.13821354 42.62185633 115.80351000
13 0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633 13 0.00002200 163610.52308989 3505.21213240 43.30185229 72.52474633
14 0.00002400 137798.21546909 2809.74173435 44.06395945 119.32042200 14 0.00002400 137798.21546909 2809.74173435 44.06395945 119.32042200
15 0.00002600 86552.97296922 993.11451262 44.91354630 219.23877027 15 0.00002600 86552.97296922 993.11451262 44.91354630 219.23877027
16 0.00002800 30065.89230936 -248.07012791 45.85833909 214.16642537 16 0.00002800 30065.89230936 -248.07012791 45.85833909 214.16642537
17 0.00003000 -15271.83960767 -195.60392001 46.90428227 107.42336841 17 0.00003000 -15271.83960767 -195.60392001 46.90428227 107.42336841
18 0.00003200 -41143.37576909 141.25051892 48.05595140 -10.23715919 18 0.00003200 -41143.37576909 141.25051892 48.05595140 -10.23715919
19 0.00003400 -45603.75654834 -363.71528632 49.31891708 -41.13071129 19 0.00003400 -45603.75654834 -363.71528632 49.31891708 -41.13071129
20 0.00003600 -31933.14574422 -1519.36792976 50.67717643 11.13789839 20 0.00003600 -31933.14574422 -1519.36792976 50.67717643 11.13789839
21 0.00003800 -11580.24564270 -1956.43454302 52.14035913 47.86749694 21 0.00003800 -11580.24564270 -1956.43454302 52.14035913 47.86749694
22 0.00004000 1795.96943076 -865.57527338 53.69638462 -13.42971260 22 0.00004000 1795.96943076 -865.57527338 53.69638462 -13.42971260
23 0.00004200 -6069.40567724 626.10860652 55.34660090 -151.70147237 23 0.00004200 -6069.40567724 626.10860652 55.34660090 -151.70147237
24 0.00004400 -36605.44103603 565.05574074 57.08967355 -284.06117371 24 0.00004400 -36605.44103603 565.05574074 57.08967355 -284.06117371
25 0.00004600 -88409.03954732 -1403.86956218 58.91185508 -352.46208669 25 0.00004600 -88409.03954732 -1403.86956218 58.91185508 -352.46208669
26 0.00004800 -119187.64656330 -2830.86397506 60.79652934 -358.13736161 26 0.00004800 -119187.64656330 -2830.86397506 60.79652934 -358.13736161
27 0.00005000 -126958.63383213 -2293.53919791 62.72537859 -329.02117947 27 0.00005000 -126958.63383213 -2293.53919791 62.72537859 -329.02117947
28 0.00005200 -105144.23378691 -417.60570188 64.67974189 -286.64057459 28 0.00005200 -105144.23378691 -417.60570188 64.67974189 -286.64057459
29 0.00005400 -57578.18477311 834.36904591 66.64059843 -231.16675138 29 0.00005400 -57578.18477311 834.36904591 66.64059843 -231.16675138
30 0.00005600 7642.76668942 434.72799961 68.58976595 -160.41908396 30 0.00005600 7642.76668942 434.72799961 68.58976595 -160.41908396
31 0.00005800 73314.58537446 -519.66723923 70.51136345 -97.11322986 31 0.00005800 73314.58537446 -519.66723923 70.51136345 -97.11322986
32 0.00006000 117239.42596973 -329.29698187 72.38916035 -71.95507125 32 0.00006000 117239.42596973 -329.29698187 72.38916035 -71.95507125
33 0.00006200 122335.84589389 858.01810556 74.20116994 -72.69735215 33 0.00006200 122335.84589389 858.01810556 74.20116994 -72.69735215
34 0.00006400 90700.59252948 1441.72347492 75.92201577 -50.06936146 34 0.00006400 90700.59252948 1441.72347492 75.92201577 -50.06936146
35 0.00006600 40928.26316446 879.60901414 77.52654008 55.63484244 35 0.00006600 40928.26316446 879.60901414 77.52654008 55.63484244
36 0.00006800 -3181.66487546 334.25351485 78.99192675 197.17614864 36 0.00006800 -3181.66487546 334.25351485 78.99192675 197.17614864
37 0.00007000 -31227.72623817 652.00817770 80.29696328 378.84255238 37 0.00007000 -31227.72623817 652.00817770 80.29696328 378.84255238
38 0.00007200 -43642.08135556 1250.72698300 81.42019653 507.21229626 38 0.00007200 -43642.08135556 1250.72698300 81.42019653 507.21229626
39 0.00007400 -37578.91493866 1051.23806218 82.34208812 533.01944777 39 0.00007400 -37578.91493866 1051.23806218 82.34208812 533.01944777
40 0.00007600 -9313.59450148 -253.25084775 83.04041098 497.57963010 40 0.00007600 -9313.59450148 -253.25084775 83.04041098 497.57963010
41 0.00007800 35606.42432047 -1453.27137086 83.53076487 484.49556872 41 0.00007800 35606.42432047 -1453.27137086 83.53076487 484.49556872
42 0.00008000 74825.06321773 -880.42089139 83.79365831 512.38603041 42 0.00008000 74825.06321773 -880.42089139 83.79365831 512.38603041
43 0.00008200 87450.95751560 1078.66842032 83.81028733 508.57269634 43 0.00008200 87450.95751560 1078.66842032 83.81028733 508.57269634
44 0.00008400 84964.54130532 2679.13981866 83.55962529 417.18682766 44 0.00008400 84964.54130532 2679.13981866 83.55962529 417.18682766
45 0.00008600 33723.38650302 1426.95656188 83.03964822 275.01069883 45 0.00008600 33723.38650302 1426.95656188 83.03964822 275.01069883
46 0.00008800 26888.00526112 802.46409967 82.26457780 159.07974622 46 0.00008800 26888.00526112 802.46409967 82.26457780 159.07974622
47 0.00009000 15764.22367820 273.85567979 81.25039304 86.68872404 47 0.00009000 15764.22367820 273.85567979 81.25039304 86.68872404
48 0.00009200 -1018.04050367 98.53732822 80.00383608 19.95207715 48 0.00009200 -1018.04050367 98.53732822 80.00383608 19.95207715
49 0.00009400 -18778.21955924 125.57269254 78.52437737 -55.26075096 49 0.00009400 -18778.21955924 125.57269254 78.52437737 -55.26075096
50 0.00009600 -25696.85381088 173.04677203 76.81790266 -95.82294253 50 0.00009600 -25696.85381088 173.04677203 76.81790266 -95.82294253
51 0.00009800 -19020.27963144 38.14199457 74.90534804 -40.08283716 51 0.00009800 -19020.27963144 38.14199457 74.90534804 -40.08283716
52 0.00010000 -13853.36236626 -405.56366316 72.81359766 112.25327202 52 0.00010000 -13853.36236626 -405.56366316 72.81359766 112.25327202
53 0.00010200 -22360.23253615 -969.69926808 70.56500733 263.50051564 53 0.00010200 -22360.23253615 -969.69926808 70.56500733 263.50051564
54 0.00010400 -39525.81005506 -1401.79910164 68.18385377 320.37515633 54 0.00010400 -39525.81005506 -1401.79910164 68.18385377 320.37515633
55 0.00010600 -47887.23125912 -1439.01003806 65.70767268 323.43291333 55 0.00010600 -47887.23125912 -1439.01003806 65.70767268 323.43291333
56 0.00010800 -38703.50620624 -1113.56692890 63.18337712 284.23466280 56 0.00010800 -38703.50620624 -1113.56692890 63.18337712 284.23466280
57 0.00011000 -15756.47051989 -682.72476001 60.65377002 277.77044438 57 0.00011000 -15756.47051989 -682.72476001 60.65377002 277.77044438
58 0.00011200 10148.75573217 -253.52957929 58.15278984 250.27515323 58 0.00011200 10148.75573217 -253.52957929 58.15278984 250.27515323
59 0.00011400 32489.76783313 239.99423089 55.71193773 178.79248872 59 0.00011400 32489.76783313 239.99423089 55.71193773 178.79248872
60 0.00011600 48846.14416151 861.55125965 53.36798832 70.38368037 60 0.00011600 48846.14416151 861.55125965 53.36798832 70.38368037
61 0.00011800 60211.15804332 1593.45081266 51.19169051 -55.24610237 61 0.00011800 60211.15804332 1593.45081266 51.19169051 -55.24610237
62 0.00012000 64597.66151097 2144.52398093 49.22113114 -170.30467384 62 0.00012000 64597.66151097 2144.52398093 49.22113114 -170.30467384
63 0.00012200 58795.32774769 2216.16123424 47.49918918 -248.93156307 63 0.00012200 58795.32774769 2216.16123424 47.49918918 -248.93156307
64 0.00012400 63226.50291119 2740.29495857 46.05677747 -270.24081648 64 0.00012400 63226.50291119 2740.29495857 46.05677747 -270.24081648
65 0.00012600 7112.67333129 642.99155129 44.93086250 -206.96775261 65 0.00012600 7112.67333129 642.99155129 44.93086250 -206.96775261
66 0.00012800 4737.67676382 673.17973142 44.16608448 -50.37244372 66 0.00012800 4737.67676382 673.17973142 44.16608448 -50.37244372
67 0.00013000 -10629.83066809 -276.05014319 43.80477020 154.04681427 67 0.00013000 -10629.83066809 -276.05014319 43.80477020 154.04681427
68 0.00013200 -24445.08596782 -1331.11596207 43.87860095 320.32723893 68 0.00013200 -24445.08596782 -1331.11596207 43.87860095 320.32723893
69 0.00013400 -38089.44576760 -2042.60347448 44.40990189 378.66585808 69 0.00013400 -38089.44576760 -2042.60347448 44.40990189 378.66585808
70 0.00013600 -53888.48385453 -2339.54888278 45.42258092 320.31441637 70 0.00013600 -53888.48385453 -2339.54888278 45.42258092 320.31441637
71 0.00013800 -65525.93331796 -2263.02943488 46.94717499 192.76961767 71 0.00013800 -65525.93331796 -2263.02943488 46.94717499 192.76961767
72 0.00014000 -66605.80950981 -1978.10144773 49.01173919 46.49351043 72 0.00014000 -66605.80950981 -1978.10144773 49.01173919 46.49351043
73 0.00014200 -59461.87405093 -1395.88433631 51.62964197 -100.43225450 73 0.00014200 -59461.87405093 -1395.88433631 51.62964197 -100.43225450
74 0.00014400 -50082.83777468 -136.33782409 54.79891493 -258.31822307 74 0.00014400 -50082.83777468 -136.33782409 54.79891493 -258.31822307
75 0.00014600 -36265.73051644 1692.89613965 58.50910094 -447.27992440 75 0.00014600 -36265.73051644 1692.89613965 58.50910094 -447.27992440
76 0.00014800 -11065.11218743 2974.81823090 62.74931610 -601.98154580 76 0.00014800 -11065.11218743 2974.81823090 62.74931610 -601.98154580
77 0.00015000 24574.77396976 2642.88373319 67.50830566 -716.60080679 77 0.00015000 24574.77396976 2642.88373319 67.50830566 -716.60080679
78 0.00015200 53704.30727291 913.24280375 72.76914377 -754.65637852 78 0.00015200 53704.30727291 913.24280375 72.76914377 -754.65637852
79 0.00015400 62641.21173742 -927.03460327 78.50486320 -713.36174226 79 0.00015400 62641.21173742 -927.03460327 78.50486320 -713.36174226
80 0.00015600 50475.22167026 -1689.34471443 84.67941051 -602.77004154 80 0.00015600 50475.22167026 -1689.34471443 84.67941051 -602.77004154
81 0.00015800 27415.48879178 -1332.07133205 91.25069147 -429.82867913 81 0.00015800 27415.48879178 -1332.07133205 91.25069147 -429.82867913
82 0.00016000 659.52027909 -793.99131765 98.16114225 -214.90982911 82 0.00016000 659.52027909 -793.99131765 98.16114225 -214.90982911
83 0.00016200 -27358.17056213 -941.55813718 105.35683648 -1.93703392 83 0.00016200 -27358.17056213 -941.55813718 105.35683648 -1.93703392
84 0.00016400 -36359.81639946 -1038.93906805 112.78930315 141.63166343 84 0.00016400 -36359.81639946 -1038.93906805 112.78930315 141.63166343
85 0.00016600 -103478.83628142 -2451.04087672 120.41222030 155.07119820 85 0.00016600 -103478.83628142 -2451.04087672 120.41222030 155.07119820
86 0.00016800 -98122.08801466 -1619.20548854 128.15466148 39.58301004 86 0.00016800 -98122.08801466 -1619.20548854 128.15466148 39.58301004
87 0.00017000 -91470.31369949 -1037.16157762 135.94071127 -128.72347744 87 0.00017000 -91470.31369949 -1037.16157762 135.94071127 -128.72347744
88 0.00017200 -70167.76251890 -505.22323695 143.69516807 -240.17685720 88 0.00017200 -70167.76251890 -505.22323695 143.69516807 -240.17685720
89 0.00017400 -43298.45234300 169.23053990 151.35171103 -223.11938998 89 0.00017400 -43298.45234300 169.23053990 151.35171103 -223.11938998
90 0.00017600 -13147.13005351 1119.27836540 158.84649112 -87.45006406 90 0.00017600 -13147.13005351 1119.27836540 158.84649112 -87.45006406
91 0.00017800 13812.88135432 2035.34756564 166.10612536 85.27603300 91 0.00017800 13812.88135432 2035.34756564 166.10612536 85.27603300
92 0.00018000 29405.90836664 2281.35445610 173.04701036 209.91332866 92 0.00018000 29405.90836664 2281.35445610 173.04701036 209.91332866
93 0.00018200 27785.78282904 1475.48961051 179.59291666 253.65425754 93 0.00018200 27785.78282904 1475.48961051 179.59291666 253.65425754
94 0.00018400 16400.24253711 132.45287134 185.68841711 300.73216440 94 0.00018400 16400.24253711 132.45287134 185.68841711 300.73216440
95 0.00018600 5032.51740518 -616.86762340 191.28914198 352.67911780 95 0.00018600 5032.51740518 -616.86762340 191.28914198 352.67911780
96 0.00018800 -684.42414340 -391.31151887 196.34017758 475.23116164 96 0.00018800 -684.42414340 -391.31151887 196.34017758 475.23116164
97 0.00019000 -2606.74806622 413.81613798 200.77390679 556.19143606 97 0.00019000 -2606.74806622 413.81613798 200.77390679 556.19143606
98 0.00019200 -4228.75142469 1254.39214820 204.53041970 608.04951495 98 0.00019200 -4228.75142469 1254.39214820 204.53041970 608.04951495
99 0.00019400 -2944.53596867 1786.35191510 207.57544804 633.31067679 99 0.00019400 -2944.53596867 1786.35191510 207.57544804 633.31067679
100 0.00019600 4064.05842526 1765.17722675 209.89395091 624.84914980 100 0.00019600 4064.05842526 1765.17722675 209.89395091 624.84914980
101 0.00019800 11878.81314410 1160.67458116 211.46967661 568.88523153 101 0.00019800 11878.81314410 1160.67458116 211.46967661 568.88523153
102 0.00020000 12188.47862387 80.82726004 212.27097983 467.11785325 102 0.00020000 12188.47862387 80.82726004 212.27097983 467.11785325