diff test-data/NEQGamma_ofrict1.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
line wrap: on
line diff
--- a/test-data/NEQGamma_ofrict1.txt	Fri Sep 11 21:55:57 2020 +0000
+++ b/test-data/NEQGamma_ofrict1.txt	Fri Nov 13 19:37:55 2020 +0000
@@ -1,102 +1,102 @@
-#x   ACF   frict_coeff   gauss_filtered_frict_coeff   av_window_frict_coeff
-     0.00000000     -131993.41016925           0.00000000         -31.41159270         -71.62375840
-     0.00000200       16345.04469682       -1345.26646099         -31.23092179          16.85099383
-     0.00000400       29113.39120702       -1454.28761686         -30.88206666          43.12225366
-     0.00000600       27656.43517472        -264.14035591         -30.38447804         -24.61744170
-     0.00000800       22081.05883970         570.71230720         -29.75116213        -124.82229209
-     0.00001000        9926.50084650         482.67878751         -28.98362546        -148.88674802
-     0.00001200       -5957.22964270        -306.50010800         -28.07154561         -44.25804572
-     0.00001400      -21071.08253355        -678.79838871         -27.00311927         120.09671342
-     0.00001600      -30206.93805045         129.24578885         -25.77749754         210.63856614
-     0.00001800      -30292.41328536        1433.88087902         -24.40797512         147.07777675
-     0.00002000      -21089.95150080        1769.49504443         -22.91494801         -14.98005248
-     0.00002200       -5123.22129025         525.42519661         -21.31752461        -139.14697408
-     0.00002400       14086.19434495       -1354.79390711         -19.63003766         -71.97480155
-     0.00002600       31413.15161600       -2004.09700782         -17.86212814          78.50640859
-     0.00002800       42209.76106550        -481.28911857         -16.02210724         139.74809987
-     0.00003000       42689.48379010        2092.57404588         -14.11799868          71.98635054
-     0.00003200       32140.35686690        3287.09518295         -12.15586303         -24.51897016
-     0.00003400       13442.16919797        1810.83705441         -10.14236807         -39.10004376
-     0.00003600       -9231.10226605       -1271.21578790          -8.09221902          20.27669074
-     0.00003800      -29408.62646120       -3241.15658461          -6.02052658          45.55495337
-     0.00004000      -41627.31520850       -2483.33843193          -3.94447769         -27.79664184
-     0.00004200      -42137.13334250          -1.82301038          -1.86595819        -140.52649008
-     0.00004400      -30226.42411600        1555.33658588           0.21546106        -185.57828610
-     0.00004600      -11806.47895017         960.69346965           2.28847531        -122.35443556
-     0.00004800        9446.43397092        -784.52267942           4.34049778         -10.01090329
-     0.00005000       24611.29240972       -1447.42762641           6.35945779          66.73347194
-     0.00005200       30168.44061035        -598.12158006           8.33652167          81.49338936
-     0.00005400       25606.37528575         508.73630130          10.26729402          79.79530240
-     0.00005600       13340.52480087         634.81104146          12.15255270         108.71674708
-     0.00005800        -585.05665750         -33.15102509          13.99740074         159.07844440
-     0.00006000       -9852.88813967        -485.10192035          15.80514484         172.56136499
-     0.00006200      -10897.77796887        -375.61072392          17.57305023         116.90827164
-     0.00006400       -3757.41661050         -90.31689620          19.29877158           9.99710432
-     0.00006600        8790.19739798         242.77363760          20.98538739         -93.21873071
-     0.00006800       21442.96733022        1053.59838602          22.64082363        -139.65830590
-     0.00007000       28256.12418230        2387.77239428          24.27376738        -102.30945883
-     0.00007200       26367.06998670        3253.13344370          25.89205555         -17.58643540
-     0.00007400       15591.68871872        2389.26594789          27.50466561          70.86828133
-     0.00007600       -1617.68759163        -263.98184134          29.12475256         149.70059805
-     0.00007800      -20116.12291430       -2971.49817282          30.77024110         225.25149523
-     0.00008000      -32644.46446817       -3596.40029897          32.44887403         287.44322395
-     0.00008200      -34179.74570220       -2140.04635679          34.15733687         311.78904082
-     0.00008400      -24006.60727937        -508.98011481          35.89593384         298.54506507
-     0.00008600      -10185.53972520          31.90196581          37.68950778         269.11231530
-     0.00008800        6633.72365407         -37.54573797          39.58337067         228.28577067
-     0.00009000       19302.20585842         247.03284223          41.62183096         147.64655413
-     0.00009200       25999.47877012        1170.97275460          43.82919976          -6.36815521
-     0.00009400       25523.09074980        2085.38263558          46.21203223        -211.35490584
-     0.00009600       18932.09640609        2145.82898503          48.77454558        -376.68186517
-     0.00009800        9083.65137417        1210.68354946          51.53129119        -404.49112334
-     0.00010000          12.98279885           1.81441699          54.50576457        -282.00895288
-     0.00010200       -4694.86843894        -640.49023892          57.72139479        -110.55048155
-     0.00010400       -5249.24937729        -678.97189161          61.19985042           6.48124027
-     0.00010600       -4692.49854412        -573.75725497          64.96661400          73.78939041
-     0.00010800       -4842.03807640        -559.18594489          69.05073720         130.52160886
-     0.00011000       -6444.87970700        -692.52179240          73.47622377         195.90087001
-     0.00011200       -8761.15817605        -846.60156885          78.25904164         204.62808903
-     0.00011400      -11120.94207525        -917.27323881          83.41281019         105.85238279
-     0.00011600      -12487.28078237        -820.16700462          88.95902510         -71.43589299
-     0.00011800      -10595.44252406        -521.85476379          94.92547715        -240.74696485
-     0.00012000       -4328.87693103        -167.23087237         101.32849735        -329.27887177
-     0.00012200        5117.95222015         200.58807967         108.17078638        -331.96556974
-     0.00012400       15534.72579872         837.18288805         115.44812571        -273.77032314
-     0.00012600       15372.19160032        1166.54633476         123.16577183        -143.46280361
-     0.00012800       13199.26981327        1270.03948501         131.34284212          84.53268162
-     0.00013000        3889.72485947         421.57722256         139.99916669         366.97625240
-     0.00013200       -7609.01072867        -804.54137008         149.14109773         588.88717287
-     0.00013400      -16485.08328873       -1460.38288014         158.75662442         642.10586107
-     0.00013600      -19751.70263360       -1240.39245202         168.82466596         513.59518033
-     0.00013800      -14600.56951255        -559.95458905         179.32804534         301.55264267
-     0.00014000       -1954.06550150         -51.91954230         190.25821438         121.81791909
-     0.00014200       14688.98071130         523.41469312         201.60978325          25.53662766
-     0.00014400       28909.92796387        1927.17849885         213.36848057         -16.98627890
-     0.00014600       35444.70227900        3986.15244966         225.50204946         -59.14096672
-     0.00014800       31753.99162127        5089.68547076         237.96585087        -114.19100870
-     0.00015000       19066.65231695        3745.69661691         250.71602572        -172.95897513
-     0.00015200        1033.28363425         217.77219521         263.71514409        -202.99390816
-     0.00015400      -17523.12332680       -3487.48685363         276.92589903        -176.40811711
-     0.00015600      -30732.51592565       -5061.01775777         290.30153120         -85.63379745
-     0.00015800      -34893.34868250       -4116.54923544         303.77601724          59.26312152
-     0.00016000      -28812.43829975       -2092.85670093         317.27736371         231.49793081
-     0.00016200      -15930.13034772        -649.87005150         330.75219166         385.25655146
-     0.00016400        -201.63686952          -5.91086837         344.15499751         446.82662611
-     0.00016600        2135.67041083          65.54549512         357.42478232         347.74472500
-     0.00016800        2769.88369483          94.68015637         370.48840402         101.23584678
-     0.00017000       -5563.88881282        -179.12143808         383.27051138        -180.13175856
-     0.00017200      -16655.34783006        -272.82554896         395.69587138        -336.42665297
-     0.00017400      -25743.73899387         355.10351308         407.69294890        -255.80822779
-     0.00017600      -30711.43964525        1657.54592740         419.18969315          47.13427846
-     0.00017800      -29741.31364855        2884.74159668         430.11177201         421.77851602
-     0.00018000      -22528.97726730        3023.25287064         440.38933481         698.92434815
-     0.00018200      -11097.63474715        1754.81618622         449.96430373         797.37749633
-     0.00018400         328.48617200         -54.45952336         458.78677146         829.87099890
-     0.00018600        5849.23744020        -944.02511479         466.80248629         830.16654232
-     0.00018800        3474.25156172        -537.66663608         473.94489081         826.88926756
-     0.00019000       -3995.39107607         619.79872886         480.14686318         822.15525974
-     0.00019200      -11036.49454635        1830.14069868         485.36230147         831.11133165
-     0.00019400      -14001.78241787        2571.36327134         489.57390139         844.75260910
-     0.00019600      -12028.77674547        2431.86699351         492.77536795         826.99743344
-     0.00019800       -6620.62218248        1426.36740716         494.94559802         744.12013707
-     0.00020000         563.32886370        -123.79373740         496.04678396         599.88305724
+#x	ACF	frict_coeff	gauss_filtered_frict_coeff	av_window_frict_coeff
+     0.00000000	    -131993.41016925	          0.00000000	        -31.41159270	        -71.62375840
+     0.00000200	      16345.04469682	      -1345.26646099	        -31.23092179	         16.85099383
+     0.00000400	      29113.39120702	      -1454.28761686	        -30.88206666	         43.12225366
+     0.00000600	      27656.43517472	       -264.14035591	        -30.38447804	        -24.61744170
+     0.00000800	      22081.05883970	        570.71230720	        -29.75116213	       -124.82229209
+     0.00001000	       9926.50084650	        482.67878751	        -28.98362546	       -148.88674802
+     0.00001200	      -5957.22964270	       -306.50010800	        -28.07154561	        -44.25804572
+     0.00001400	     -21071.08253355	       -678.79838871	        -27.00311927	        120.09671342
+     0.00001600	     -30206.93805045	        129.24578885	        -25.77749754	        210.63856614
+     0.00001800	     -30292.41328536	       1433.88087902	        -24.40797512	        147.07777675
+     0.00002000	     -21089.95150080	       1769.49504443	        -22.91494801	        -14.98005248
+     0.00002200	      -5123.22129025	        525.42519661	        -21.31752461	       -139.14697408
+     0.00002400	      14086.19434495	      -1354.79390711	        -19.63003766	        -71.97480155
+     0.00002600	      31413.15161600	      -2004.09700782	        -17.86212814	         78.50640859
+     0.00002800	      42209.76106550	       -481.28911857	        -16.02210724	        139.74809987
+     0.00003000	      42689.48379010	       2092.57404588	        -14.11799868	         71.98635054
+     0.00003200	      32140.35686690	       3287.09518295	        -12.15586303	        -24.51897016
+     0.00003400	      13442.16919797	       1810.83705441	        -10.14236807	        -39.10004376
+     0.00003600	      -9231.10226605	      -1271.21578790	         -8.09221902	         20.27669074
+     0.00003800	     -29408.62646120	      -3241.15658461	         -6.02052658	         45.55495337
+     0.00004000	     -41627.31520850	      -2483.33843193	         -3.94447769	        -27.79664184
+     0.00004200	     -42137.13334250	         -1.82301038	         -1.86595819	       -140.52649008
+     0.00004400	     -30226.42411600	       1555.33658588	          0.21546106	       -185.57828610
+     0.00004600	     -11806.47895017	        960.69346965	          2.28847531	       -122.35443556
+     0.00004800	       9446.43397092	       -784.52267942	          4.34049778	        -10.01090329
+     0.00005000	      24611.29240972	      -1447.42762641	          6.35945779	         66.73347194
+     0.00005200	      30168.44061035	       -598.12158006	          8.33652167	         81.49338936
+     0.00005400	      25606.37528575	        508.73630130	         10.26729402	         79.79530240
+     0.00005600	      13340.52480087	        634.81104146	         12.15255270	        108.71674708
+     0.00005800	       -585.05665750	        -33.15102509	         13.99740074	        159.07844440
+     0.00006000	      -9852.88813967	       -485.10192035	         15.80514484	        172.56136499
+     0.00006200	     -10897.77796887	       -375.61072392	         17.57305023	        116.90827164
+     0.00006400	      -3757.41661050	        -90.31689620	         19.29877158	          9.99710432
+     0.00006600	       8790.19739798	        242.77363760	         20.98538739	        -93.21873071
+     0.00006800	      21442.96733022	       1053.59838602	         22.64082363	       -139.65830590
+     0.00007000	      28256.12418230	       2387.77239428	         24.27376738	       -102.30945883
+     0.00007200	      26367.06998670	       3253.13344370	         25.89205555	        -17.58643540
+     0.00007400	      15591.68871872	       2389.26594789	         27.50466561	         70.86828133
+     0.00007600	      -1617.68759163	       -263.98184134	         29.12475256	        149.70059805
+     0.00007800	     -20116.12291430	      -2971.49817282	         30.77024110	        225.25149523
+     0.00008000	     -32644.46446817	      -3596.40029897	         32.44887403	        287.44322395
+     0.00008200	     -34179.74570220	      -2140.04635679	         34.15733687	        311.78904082
+     0.00008400	     -24006.60727937	       -508.98011481	         35.89593384	        298.54506507
+     0.00008600	     -10185.53972520	         31.90196581	         37.68950778	        269.11231530
+     0.00008800	       6633.72365407	        -37.54573797	         39.58337067	        228.28577067
+     0.00009000	      19302.20585842	        247.03284223	         41.62183096	        147.64655413
+     0.00009200	      25999.47877012	       1170.97275460	         43.82919976	         -6.36815521
+     0.00009400	      25523.09074980	       2085.38263558	         46.21203223	       -211.35490584
+     0.00009600	      18932.09640609	       2145.82898503	         48.77454558	       -376.68186517
+     0.00009800	       9083.65137417	       1210.68354946	         51.53129119	       -404.49112334
+     0.00010000	         12.98279885	          1.81441699	         54.50576457	       -282.00895288
+     0.00010200	      -4694.86843894	       -640.49023892	         57.72139479	       -110.55048155
+     0.00010400	      -5249.24937729	       -678.97189161	         61.19985042	          6.48124027
+     0.00010600	      -4692.49854412	       -573.75725497	         64.96661400	         73.78939041
+     0.00010800	      -4842.03807640	       -559.18594489	         69.05073720	        130.52160886
+     0.00011000	      -6444.87970700	       -692.52179240	         73.47622377	        195.90087001
+     0.00011200	      -8761.15817605	       -846.60156885	         78.25904164	        204.62808903
+     0.00011400	     -11120.94207525	       -917.27323881	         83.41281019	        105.85238279
+     0.00011600	     -12487.28078237	       -820.16700462	         88.95902510	        -71.43589299
+     0.00011800	     -10595.44252406	       -521.85476379	         94.92547715	       -240.74696485
+     0.00012000	      -4328.87693103	       -167.23087237	        101.32849735	       -329.27887177
+     0.00012200	       5117.95222015	        200.58807967	        108.17078638	       -331.96556974
+     0.00012400	      15534.72579872	        837.18288805	        115.44812571	       -273.77032314
+     0.00012600	      15372.19160032	       1166.54633476	        123.16577183	       -143.46280361
+     0.00012800	      13199.26981327	       1270.03948501	        131.34284212	         84.53268162
+     0.00013000	       3889.72485947	        421.57722256	        139.99916669	        366.97625240
+     0.00013200	      -7609.01072867	       -804.54137008	        149.14109773	        588.88717287
+     0.00013400	     -16485.08328873	      -1460.38288014	        158.75662442	        642.10586107
+     0.00013600	     -19751.70263360	      -1240.39245202	        168.82466596	        513.59518033
+     0.00013800	     -14600.56951255	       -559.95458905	        179.32804534	        301.55264267
+     0.00014000	      -1954.06550150	        -51.91954230	        190.25821438	        121.81791909
+     0.00014200	      14688.98071130	        523.41469312	        201.60978325	         25.53662766
+     0.00014400	      28909.92796387	       1927.17849885	        213.36848057	        -16.98627890
+     0.00014600	      35444.70227900	       3986.15244966	        225.50204946	        -59.14096672
+     0.00014800	      31753.99162127	       5089.68547076	        237.96585087	       -114.19100870
+     0.00015000	      19066.65231695	       3745.69661691	        250.71602572	       -172.95897513
+     0.00015200	       1033.28363425	        217.77219521	        263.71514409	       -202.99390816
+     0.00015400	     -17523.12332680	      -3487.48685363	        276.92589903	       -176.40811711
+     0.00015600	     -30732.51592565	      -5061.01775777	        290.30153120	        -85.63379745
+     0.00015800	     -34893.34868250	      -4116.54923544	        303.77601724	         59.26312152
+     0.00016000	     -28812.43829975	      -2092.85670093	        317.27736371	        231.49793081
+     0.00016200	     -15930.13034772	       -649.87005150	        330.75219166	        385.25655146
+     0.00016400	       -201.63686952	         -5.91086837	        344.15499751	        446.82662611
+     0.00016600	       2135.67041083	         65.54549512	        357.42478232	        347.74472500
+     0.00016800	       2769.88369483	         94.68015637	        370.48840402	        101.23584678
+     0.00017000	      -5563.88881282	       -179.12143808	        383.27051138	       -180.13175856
+     0.00017200	     -16655.34783006	       -272.82554896	        395.69587138	       -336.42665297
+     0.00017400	     -25743.73899387	        355.10351308	        407.69294890	       -255.80822779
+     0.00017600	     -30711.43964525	       1657.54592740	        419.18969315	         47.13427846
+     0.00017800	     -29741.31364855	       2884.74159668	        430.11177201	        421.77851602
+     0.00018000	     -22528.97726730	       3023.25287064	        440.38933481	        698.92434815
+     0.00018200	     -11097.63474715	       1754.81618622	        449.96430373	        797.37749633
+     0.00018400	        328.48617200	        -54.45952336	        458.78677146	        829.87099890
+     0.00018600	       5849.23744020	       -944.02511479	        466.80248629	        830.16654232
+     0.00018800	       3474.25156172	       -537.66663608	        473.94489081	        826.88926756
+     0.00019000	      -3995.39107607	        619.79872886	        480.14686318	        822.15525974
+     0.00019200	     -11036.49454635	       1830.14069868	        485.36230147	        831.11133165
+     0.00019400	     -14001.78241787	       2571.36327134	        489.57390139	        844.75260910
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