diff test-data/NEQGamma_ofrict2.txt @ 0:4f3222cb5cf6 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:54:45 +0000
parents
children afcb925def69
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/NEQGamma_ofrict2.txt	Fri Sep 11 21:54:45 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