diff test-data/NEQGamma_ofrict.txt @ 2:b9c46dbe9605 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:57 +0000
parents b001ebc8bf58
children
line wrap: on
line diff
--- a/test-data/NEQGamma_ofrict.txt	Fri Sep 11 21:55:34 2020 +0000
+++ b/test-data/NEQGamma_ofrict.txt	Fri Nov 13 19:38:57 2020 +0000
@@ -1,102 +1,102 @@
-#x   ACF   frict_coeff   gauss_filtered_frict_coeff   av_window_frict_coeff
-     0.00000000      439653.22756622           0.00000000          39.85704130        -164.30975524
-     0.00000200       41861.51118060        -309.80490686          39.90128147         -42.50284457
-     0.00000400       -4760.58383990       -1433.31122481          39.98937507         132.75776205
-     0.00000600      -52063.97568219       -1302.42266399          40.10796653         273.24484877
-     0.00000800      -94137.43307581        -696.00283593          40.26787861         322.90057440
-     0.00001000     -109240.44374298          59.67135417          40.47438205         310.49706801
-     0.00001200      -91296.29474097         200.26534006          40.74119359         300.71687201
-     0.00001400      -42279.73264591        -211.00314767          41.08344474         307.77939795
-     0.00001600       29083.13222726        -299.86397145          41.51045417         289.59363364
-     0.00001800      100957.95082594         706.27695160          42.02391473         213.62523715
-     0.00002000      150492.32652407        2436.13821354          42.62185633         115.80351000
-     0.00002200      163610.52308989        3505.21213240          43.30185229          72.52474633
-     0.00002400      137798.21546909        2809.74173435          44.06395945         119.32042200
-     0.00002600       86552.97296922         993.11451262          44.91354630         219.23877027
-     0.00002800       30065.89230936        -248.07012791          45.85833909         214.16642537
-     0.00003000      -15271.83960767        -195.60392001          46.90428227         107.42336841
-     0.00003200      -41143.37576909         141.25051892          48.05595140         -10.23715919
-     0.00003400      -45603.75654834        -363.71528632          49.31891708         -41.13071129
-     0.00003600      -31933.14574422       -1519.36792976          50.67717643          11.13789839
-     0.00003800      -11580.24564270       -1956.43454302          52.14035913          47.86749694
-     0.00004000        1795.96943076        -865.57527338          53.69638462         -13.42971260
-     0.00004200       -6069.40567724         626.10860652          55.34660090        -151.70147237
-     0.00004400      -36605.44103603         565.05574074          57.08967355        -284.06117371
-     0.00004600      -88409.03954732       -1403.86956218          58.91185508        -352.46208669
-     0.00004800     -119187.64656330       -2830.86397506          60.79652934        -358.13736161
-     0.00005000     -126958.63383213       -2293.53919791          62.72537859        -329.02117947
-     0.00005200     -105144.23378691        -417.60570188          64.67974189        -286.64057459
-     0.00005400      -57578.18477311         834.36904591          66.64059843        -231.16675138
-     0.00005600        7642.76668942         434.72799961          68.58976595        -160.41908396
-     0.00005800       73314.58537446        -519.66723923          70.51136345         -97.11322986
-     0.00006000      117239.42596973        -329.29698187          72.38916035         -71.95507125
-     0.00006200      122335.84589389         858.01810556          74.20116994         -72.69735215
-     0.00006400       90700.59252948        1441.72347492          75.92201577         -50.06936146
-     0.00006600       40928.26316446         879.60901414          77.52654008          55.63484244
-     0.00006800       -3181.66487546         334.25351485          78.99192675         197.17614864
-     0.00007000      -31227.72623817         652.00817770          80.29696328         378.84255238
-     0.00007200      -43642.08135556        1250.72698300          81.42019653         507.21229626
-     0.00007400      -37578.91493866        1051.23806218          82.34208812         533.01944777
-     0.00007600       -9313.59450148        -253.25084775          83.04041098         497.57963010
-     0.00007800       35606.42432047       -1453.27137086          83.53076487         484.49556872
-     0.00008000       74825.06321773        -880.42089139          83.79365831         512.38603041
-     0.00008200       87450.95751560        1078.66842032          83.81028733         508.57269634
-     0.00008400       84964.54130532        2679.13981866          83.55962529         417.18682766
-     0.00008600       33723.38650302        1426.95656188          83.03964822         275.01069883
-     0.00008800       26888.00526112         802.46409967          82.26457780         159.07974622
-     0.00009000       15764.22367820         273.85567979          81.25039304          86.68872404
-     0.00009200       -1018.04050367          98.53732822          80.00383608          19.95207715
-     0.00009400      -18778.21955924         125.57269254          78.52437737         -55.26075096
-     0.00009600      -25696.85381088         173.04677203          76.81790266         -95.82294253
-     0.00009800      -19020.27963144          38.14199457          74.90534804         -40.08283716
-     0.00010000      -13853.36236626        -405.56366316          72.81359766         112.25327202
-     0.00010200      -22360.23253615        -969.69926808          70.56500733         263.50051564
-     0.00010400      -39525.81005506       -1401.79910164          68.18385377         320.37515633
-     0.00010600      -47887.23125912       -1439.01003806          65.70767268         323.43291333
-     0.00010800      -38703.50620624       -1113.56692890          63.18337712         284.23466280
-     0.00011000      -15756.47051989        -682.72476001          60.65377002         277.77044438
-     0.00011200       10148.75573217        -253.52957929          58.15278984         250.27515323
-     0.00011400       32489.76783313         239.99423089          55.71193773         178.79248872
-     0.00011600       48846.14416151         861.55125965          53.36798832          70.38368037
-     0.00011800       60211.15804332        1593.45081266          51.19169051         -55.24610237
-     0.00012000       64597.66151097        2144.52398093          49.22113114        -170.30467384
-     0.00012200       58795.32774769        2216.16123424          47.49918918        -248.93156307
-     0.00012400       63226.50291119        2740.29495857          46.05677747        -270.24081648
-     0.00012600        7112.67333129         642.99155129          44.93086250        -206.96775261
-     0.00012800        4737.67676382         673.17973142          44.16608448         -50.37244372
-     0.00013000      -10629.83066809        -276.05014319          43.80477020         154.04681427
-     0.00013200      -24445.08596782       -1331.11596207          43.87860095         320.32723893
-     0.00013400      -38089.44576760       -2042.60347448          44.40990189         378.66585808
-     0.00013600      -53888.48385453       -2339.54888278          45.42258092         320.31441637
-     0.00013800      -65525.93331796       -2263.02943488          46.94717499         192.76961767
-     0.00014000      -66605.80950981       -1978.10144773          49.01173919          46.49351043
-     0.00014200      -59461.87405093       -1395.88433631          51.62964197        -100.43225450
-     0.00014400      -50082.83777468        -136.33782409          54.79891493        -258.31822307
-     0.00014600      -36265.73051644        1692.89613965          58.50910094        -447.27992440
-     0.00014800      -11065.11218743        2974.81823090          62.74931610        -601.98154580
-     0.00015000       24574.77396976        2642.88373319          67.50830566        -716.60080679
-     0.00015200       53704.30727291         913.24280375          72.76914377        -754.65637852
-     0.00015400       62641.21173742        -927.03460327          78.50486320        -713.36174226
-     0.00015600       50475.22167026       -1689.34471443          84.67941051        -602.77004154
-     0.00015800       27415.48879178       -1332.07133205          91.25069147        -429.82867913
-     0.00016000         659.52027909        -793.99131765          98.16114225        -214.90982911
-     0.00016200      -27358.17056213        -941.55813718         105.35683648          -1.93703392
-     0.00016400      -36359.81639946       -1038.93906805         112.78930315         141.63166343
-     0.00016600     -103478.83628142       -2451.04087672         120.41222030         155.07119820
-     0.00016800      -98122.08801466       -1619.20548854         128.15466148          39.58301004
-     0.00017000      -91470.31369949       -1037.16157762         135.94071127        -128.72347744
-     0.00017200      -70167.76251890        -505.22323695         143.69516807        -240.17685720
-     0.00017400      -43298.45234300         169.23053990         151.35171103        -223.11938998
-     0.00017600      -13147.13005351        1119.27836540         158.84649112         -87.45006406
-     0.00017800       13812.88135432        2035.34756564         166.10612536          85.27603300
-     0.00018000       29405.90836664        2281.35445610         173.04701036         209.91332866
-     0.00018200       27785.78282904        1475.48961051         179.59291666         253.65425754
-     0.00018400       16400.24253711         132.45287134         185.68841711         300.73216440
-     0.00018600        5032.51740518        -616.86762340         191.28914198         352.67911780
-     0.00018800        -684.42414340        -391.31151887         196.34017758         475.23116164
-     0.00019000       -2606.74806622         413.81613798         200.77390679         556.19143606
-     0.00019200       -4228.75142469        1254.39214820         204.53041970         608.04951495
-     0.00019400       -2944.53596867        1786.35191510         207.57544804         633.31067679
-     0.00019600        4064.05842526        1765.17722675         209.89395091         624.84914980
-     0.00019800       11878.81314410        1160.67458116         211.46967661         568.88523153
-     0.00020000       12188.47862387          80.82726004         212.27097983         467.11785325
+#x	ACF	frict_coeff	gauss_filtered_frict_coeff	av_window_frict_coeff
+0.00000000	439653.22756622	0.00000000	39.85704130	-164.30975524
+0.00000200	41861.51118060	-309.80490686	39.90128147	-42.50284457
+0.00000400	-4760.58383990	-1433.31122481	39.98937507	132.75776205
+0.00000600	-52063.97568219	-1302.42266399	40.10796653	273.24484877
+0.00000800	-94137.43307581	-696.00283593	40.26787861	322.90057440
+0.00001000	-109240.44374298	59.67135417	40.47438205	310.49706801
+0.00001200	-91296.29474097	200.26534006	40.74119359	300.71687201
+0.00001400	-42279.73264591	-211.00314767	41.08344474	307.77939795
+0.00001600	29083.13222726	-299.86397145	41.51045417	289.59363364
+0.00001800	100957.95082594	706.27695160	42.02391473	213.62523715
+0.00002000	150492.32652407	2436.13821354	42.62185633	115.80351000
+0.00002200	163610.52308989	3505.21213240	43.30185229	72.52474633
+0.00002400	137798.21546909	2809.74173435	44.06395945	119.32042200
+0.00002600	86552.97296922	993.11451262	44.91354630	219.23877027
+0.00002800	30065.89230936	-248.07012791	45.85833909	214.16642537
+0.00003000	-15271.83960767	-195.60392001	46.90428227	107.42336841
+0.00003200	-41143.37576909	141.25051892	48.05595140	-10.23715919
+0.00003400	-45603.75654834	-363.71528632	49.31891708	-41.13071129
+0.00003600	-31933.14574422	-1519.36792976	50.67717643	11.13789839
+0.00003800	-11580.24564270	-1956.43454302	52.14035913	47.86749694
+0.00004000	1795.96943076	-865.57527338	53.69638462	-13.42971260
+0.00004200	-6069.40567724	626.10860652	55.34660090	-151.70147237
+0.00004400	-36605.44103603	565.05574074	57.08967355	-284.06117371
+0.00004600	-88409.03954732	-1403.86956218	58.91185508	-352.46208669
+0.00004800	-119187.64656330	-2830.86397506	60.79652934	-358.13736161
+0.00005000	-126958.63383213	-2293.53919791	62.72537859	-329.02117947
+0.00005200	-105144.23378691	-417.60570188	64.67974189	-286.64057459
+0.00005400	-57578.18477311	834.36904591	66.64059843	-231.16675138
+0.00005600	7642.76668942	434.72799961	68.58976595	-160.41908396
+0.00005800	73314.58537446	-519.66723923	70.51136345	-97.11322986
+0.00006000	117239.42596973	-329.29698187	72.38916035	-71.95507125
+0.00006200	122335.84589389	858.01810556	74.20116994	-72.69735215
+0.00006400	90700.59252948	1441.72347492	75.92201577	-50.06936146
+0.00006600	40928.26316446	879.60901414	77.52654008	55.63484244
+0.00006800	-3181.66487546	334.25351485	78.99192675	197.17614864
+0.00007000	-31227.72623817	652.00817770	80.29696328	378.84255238
+0.00007200	-43642.08135556	1250.72698300	81.42019653	507.21229626
+0.00007400	-37578.91493866	1051.23806218	82.34208812	533.01944777
+0.00007600	-9313.59450148	-253.25084775	83.04041098	497.57963010
+0.00007800	35606.42432047	-1453.27137086	83.53076487	484.49556872
+0.00008000	74825.06321773	-880.42089139	83.79365831	512.38603041
+0.00008200	87450.95751560	1078.66842032	83.81028733	508.57269634
+0.00008400	84964.54130532	2679.13981866	83.55962529	417.18682766
+0.00008600	33723.38650302	1426.95656188	83.03964822	275.01069883
+0.00008800	26888.00526112	802.46409967	82.26457780	159.07974622
+0.00009000	15764.22367820	273.85567979	81.25039304	86.68872404
+0.00009200	-1018.04050367	98.53732822	80.00383608	19.95207715
+0.00009400	-18778.21955924	125.57269254	78.52437737	-55.26075096
+0.00009600	-25696.85381088	173.04677203	76.81790266	-95.82294253
+0.00009800	-19020.27963144	38.14199457	74.90534804	-40.08283716
+0.00010000	-13853.36236626	-405.56366316	72.81359766	112.25327202
+0.00010200	-22360.23253615	-969.69926808	70.56500733	263.50051564
+0.00010400	-39525.81005506	-1401.79910164	68.18385377	320.37515633
+0.00010600	-47887.23125912	-1439.01003806	65.70767268	323.43291333
+0.00010800	-38703.50620624	-1113.56692890	63.18337712	284.23466280
+0.00011000	-15756.47051989	-682.72476001	60.65377002	277.77044438
+0.00011200	10148.75573217	-253.52957929	58.15278984	250.27515323
+0.00011400	32489.76783313	239.99423089	55.71193773	178.79248872
+0.00011600	48846.14416151	861.55125965	53.36798832	70.38368037
+0.00011800	60211.15804332	1593.45081266	51.19169051	-55.24610237
+0.00012000	64597.66151097	2144.52398093	49.22113114	-170.30467384
+0.00012200	58795.32774769	2216.16123424	47.49918918	-248.93156307
+0.00012400	63226.50291119	2740.29495857	46.05677747	-270.24081648
+0.00012600	7112.67333129	642.99155129	44.93086250	-206.96775261
+0.00012800	4737.67676382	673.17973142	44.16608448	-50.37244372
+0.00013000	-10629.83066809	-276.05014319	43.80477020	154.04681427
+0.00013200	-24445.08596782	-1331.11596207	43.87860095	320.32723893
+0.00013400	-38089.44576760	-2042.60347448	44.40990189	378.66585808
+0.00013600	-53888.48385453	-2339.54888278	45.42258092	320.31441637
+0.00013800	-65525.93331796	-2263.02943488	46.94717499	192.76961767
+0.00014000	-66605.80950981	-1978.10144773	49.01173919	46.49351043
+0.00014200	-59461.87405093	-1395.88433631	51.62964197	-100.43225450
+0.00014400	-50082.83777468	-136.33782409	54.79891493	-258.31822307
+0.00014600	-36265.73051644	1692.89613965	58.50910094	-447.27992440
+0.00014800	-11065.11218743	2974.81823090	62.74931610	-601.98154580
+0.00015000	24574.77396976	2642.88373319	67.50830566	-716.60080679
+0.00015200	53704.30727291	913.24280375	72.76914377	-754.65637852
+0.00015400	62641.21173742	-927.03460327	78.50486320	-713.36174226
+0.00015600	50475.22167026	-1689.34471443	84.67941051	-602.77004154
+0.00015800	27415.48879178	-1332.07133205	91.25069147	-429.82867913
+0.00016000	659.52027909	-793.99131765	98.16114225	-214.90982911
+0.00016200	-27358.17056213	-941.55813718	105.35683648	-1.93703392
+0.00016400	-36359.81639946	-1038.93906805	112.78930315	141.63166343
+0.00016600	-103478.83628142	-2451.04087672	120.41222030	155.07119820
+0.00016800	-98122.08801466	-1619.20548854	128.15466148	39.58301004
+0.00017000	-91470.31369949	-1037.16157762	135.94071127	-128.72347744
+0.00017200	-70167.76251890	-505.22323695	143.69516807	-240.17685720
+0.00017400	-43298.45234300	169.23053990	151.35171103	-223.11938998
+0.00017600	-13147.13005351	1119.27836540	158.84649112	-87.45006406
+0.00017800	13812.88135432	2035.34756564	166.10612536	85.27603300
+0.00018000	29405.90836664	2281.35445610	173.04701036	209.91332866
+0.00018200	27785.78282904	1475.48961051	179.59291666	253.65425754
+0.00018400	16400.24253711	132.45287134	185.68841711	300.73216440
+0.00018600	5032.51740518	-616.86762340	191.28914198	352.67911780
+0.00018800	-684.42414340	-391.31151887	196.34017758	475.23116164
+0.00019000	-2606.74806622	413.81613798	200.77390679	556.19143606
+0.00019200	-4228.75142469	1254.39214820	204.53041970	608.04951495
+0.00019400	-2944.53596867	1786.35191510	207.57544804	633.31067679
+0.00019600	4064.05842526	1765.17722675	209.89395091	624.84914980
+0.00019800	11878.81314410	1160.67458116	211.46967661	568.88523153
+0.00020000	12188.47862387	80.82726004	212.27097983	467.11785325