Mercurial > repos > chemteam > fastpca
view test-data/NEQGamma_ofrict2.txt @ 3:9ca30ad95444 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
| author | chemteam |
|---|---|
| date | Fri, 13 Nov 2020 19:37:55 +0000 |
| parents | 6f2029791c94 |
| children |
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#x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff 0.00000000 820049.57805000 0.00000000 -88.35169831 -280.48699846 0.00000200 -4358.85795000 -133.28849699 -88.22972067 -88.19151898 0.00000400 -87816.09622050 -2381.86180009 -87.98019601 206.78227553 0.00000600 -131399.91872250 -2484.15267240 -87.60563052 420.75577467 0.00000800 -157962.78872850 -1272.80096612 -87.09850727 415.54857404 0.00001000 -138547.98040200 423.68679663 -86.46203739 220.05544591 0.00001200 -75149.24467650 831.83995256 -85.69381797 -19.39421284 0.00001400 17412.26728800 -230.42745195 -84.78750605 -184.44489621 0.00001600 115480.21126350 -952.91141368 -83.74024527 -254.60297579 0.00001800 188259.22998000 590.17608290 -82.55443295 -258.51588475 0.00002000 212009.57662500 3845.90958964 -81.23547895 -201.73752699 0.00002200 179721.96976500 5899.47589006 -79.79027794 -63.40787886 0.00002400 98900.16009300 4279.46998290 -78.22207384 124.26696357 0.00002600 -2220.79417500 -104.14401258 -76.52588032 336.60454536 0.00002800 -90011.60591700 -3909.86256270 -74.69455570 356.26981781 0.00003000 -137133.80762700 -4788.99317502 -72.72531275 198.84495402 0.00003200 -133164.08762535 -3301.01366740 -70.62158367 8.31697208 0.00003400 -84350.83000350 -1403.16159163 -68.38850295 -56.74371545 0.00003600 -5905.70960400 -78.25817913 -66.04439500 18.20705271 0.00003800 72166.91716950 1135.56715521 -63.58639145 89.69932255 0.00004000 120505.51429200 2766.59296252 -61.02332288 7.12530570 0.00004200 114021.51919200 3620.20835160 -58.35161851 -226.91946783 0.00004400 49243.56428550 1864.88983572 -55.57114618 -478.78785643 0.00004600 -55557.34158750 -2090.84722338 -52.69410000 -615.02734999 0.00004800 -147217.76437650 -4421.29824187 -49.73405580 -593.86618618 0.00005000 -198300.11521500 -3386.87284209 -46.70469036 -455.78564162 0.00005200 -192130.49563500 -469.37379811 -43.61960647 -279.26540999 0.00005400 -131119.41096000 1268.58791117 -40.49219486 -129.46297215 0.00005600 -30325.18489485 476.93398323 -37.33374606 -38.70994611 0.00005800 75656.48544150 -1061.30425422 -34.15245877 -32.81832328 0.00006000 146410.57420500 -834.98588086 -30.95661661 -112.68532949 0.00006200 154533.14829000 862.10811813 -27.76062817 -209.98160347 0.00006400 102247.69060950 1554.68011169 -24.58254792 -222.45823938 0.00006600 16240.64970450 319.07926355 -21.43985136 -77.52748335 0.00006800 -64351.78993350 -1148.25167151 -18.34979444 150.13100453 0.00007000 -112082.10661935 -1258.58854242 -15.32954316 388.33926875 0.00007200 -119224.23239265 -304.96491060 -12.39596315 478.34792093 0.00007400 -82381.22600550 411.89892915 -9.56277546 365.52349202 0.00007600 -4786.62582450 39.57427761 -6.84009826 164.45536646 0.00007800 93291.24579900 -461.77296900 -4.19942429 46.40314537 0.00008000 168592.66270500 820.66748274 -1.64143933 56.87529179 0.00008200 185712.16779000 3370.67563342 0.82140500 86.93796554 0.00008400 154195.97020350 4763.50495633 3.16818819 36.57899653 0.00008600 63075.57527115 2462.32253430 5.39209560 -59.25580198 0.00008800 8220.18044505 342.86704241 7.50012190 -96.67053627 0.00009000 -39127.79252655 -1586.69979832 9.50320322 -51.91590947 0.00009200 -75160.38225660 -2725.86237646 11.40764252 12.14852125 0.00009400 -91725.42820080 -2752.77459999 13.21381024 46.03722897 0.00009600 -79914.56742300 -1884.11043862 14.92948464 71.63113822 0.00009800 -45095.51373600 -851.86132583 16.57879150 154.22708975 0.00010000 -14017.68385650 -233.73240573 18.18817508 297.93359459 0.00010200 -9179.10851145 -145.07126219 19.77382639 384.18705955 0.00010400 -24921.70569600 -362.01585846 21.35197643 299.36149265 0.00010600 -34947.44092650 -429.21542217 22.95315194 100.04281508 0.00010800 -25252.93753500 -253.15913551 24.61507174 -94.88386254 0.00011000 2475.19015500 22.70007201 26.36654762 -172.11459139 0.00011200 35222.93315850 372.80924371 28.22156283 -130.44753477 0.00011400 64497.75738300 923.77711421 30.19195988 0.84946559 0.00011600 84900.31497900 1691.49330817 32.30327803 152.96661078 0.00011800 90975.51849000 2412.35712776 34.61832038 250.48097149 0.00012000 77534.31040200 2545.73678188 37.17714167 252.21706474 0.00012200 44742.66858000 1674.16429547 40.01343067 171.04221469 0.00012400 19512.94726350 777.13140500 43.14629587 56.04393382 0.00012600 -36653.09358330 -1436.21101812 46.59846989 -26.86155891 0.00012800 -32854.20668700 -1201.74753470 50.39600331 -40.13377747 0.00013000 -21818.38497900 -753.35866591 54.55818681 -7.50287868 0.00013200 -2973.95105400 -99.92236918 59.09130865 4.44251935 0.00013400 8564.88182730 289.56830372 63.99700240 -34.78999920 0.00013600 1934.85723000 66.17677573 69.28874967 -91.56918241 0.00013800 -24497.09191800 -817.13946083 74.99494252 -123.72241529 0.00014000 -61646.19561450 -1857.22940676 81.14055026 -132.89858804 0.00014200 -101891.36043540 -2445.03687958 87.72554000 -155.00683647 0.00014400 -132974.69188650 -2020.12571316 94.72632160 -212.73380806 0.00014600 -137663.38560000 -694.65979328 102.11343515 -303.03427244 0.00014800 -101707.77133650 399.45884033 109.86826252 -358.25769139 0.00015000 -29564.63915700 261.60803247 117.98170165 -377.49069744 0.00015200 51251.58621300 -411.84112715 126.43906153 -370.25980842 0.00015400 113180.97832800 -211.80655002 135.20886135 -370.18806573 0.00015600 138567.47375250 1048.42865059 144.24815584 -378.03850570 0.00015800 127159.72719000 2228.83367262 153.50681670 -350.28522288 0.00016000 82819.23176700 2103.57181338 162.93055802 -236.12084910 0.00016200 17812.41872085 519.62486357 172.45987082 -39.62300894 0.00016400 -36119.00680350 -1028.87788255 182.04578703 165.67530387 0.00016600 -110519.23112100 -2540.67939713 191.65166966 290.61170437 0.00016800 -106921.60660530 -1586.40765558 201.20240370 307.48058498 0.00017000 -76446.40564200 -608.74088555 210.62157891 271.62818673 0.00017200 -23322.73389000 -98.48751533 219.84153297 271.64664462 0.00017400 29707.45251000 132.55950431 228.81209036 334.73930429 0.00017600 74300.37906600 621.24243204 237.48578959 407.50929217 0.00017800 98741.98990950 1466.14801470 245.79589327 425.12644069 0.00018000 93913.58523300 2072.72739658 253.65590701 373.98926679 0.00018200 59684.08905900 1660.92937662 260.99073544 290.53799094 0.00018400 15614.32887000 478.60229674 267.76055483 264.55674776 0.00018600 -11599.31914500 -357.28218104 273.94457599 316.00064189 0.00018800 -10596.93693600 -317.58912475 279.50299875 443.03461174 0.00019000 8761.45959900 261.97719041 284.36758829 522.35499452 0.00019200 27201.03162900 850.01206613 288.46962428 552.79203880 0.00019400 36952.05022500 1243.59320758 291.77115090 557.71641457 0.00019600 38399.36686650 1400.77162096 294.26533754 551.08843935 0.00019800 30865.52299050 1206.09019462 295.95010795 520.02631775 0.00020000 10694.24856900 434.54629645 296.80389411 446.71891701