Mercurial > repos > chemteam > biomd_extract_clusters
diff test-data/NEQGamma_ofrict2.txt @ 1:078dfd7fb26d draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
| author | chemteam |
|---|---|
| date | Fri, 11 Sep 2020 21:55:13 +0000 |
| parents | |
| children | e0ecaf2d05fb |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/NEQGamma_ofrict2.txt Fri Sep 11 21:55:13 2020 +0000 @@ -0,0 +1,102 @@ +#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