diff test-data/NEQGamma_ofrict2.txt @ 1:afcb925def69 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:28 +0000
parents 4f3222cb5cf6
children
line wrap: on
line diff
--- a/test-data/NEQGamma_ofrict2.txt	Fri Sep 11 21:54:45 2020 +0000
+++ b/test-data/NEQGamma_ofrict2.txt	Fri Nov 13 19:38:28 2020 +0000
@@ -1,102 +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
+#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