diff test-data/NEQGamma_outp.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_outp.txt	Fri Sep 11 21:55:57 2020 +0000
+++ b/test-data/NEQGamma_outp.txt	Fri Nov 13 19:37:55 2020 +0000
@@ -1,102 +1,102 @@
-#x  force_integral  frict_coeff   wdiss   corrected_force_integral
-     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
-     0.00000200          -0.00392321        -309.80490686          -0.00000031          -0.00392290
-     0.00000400          -0.00600385       -1433.31122481          -0.00000205          -0.00600180
-     0.00000600          -0.00840497       -1302.42266399          -0.00000479          -0.00840018
-     0.00000800          -0.01081599        -696.00283593          -0.00000679          -0.01080921
-     0.00001000          -0.01276543          59.67135417          -0.00000742          -0.01275801
-     0.00001200          -0.01395301         200.26534006          -0.00000716          -0.01394585
-     0.00001400          -0.01428272        -211.00314767          -0.00000717          -0.01427554
-     0.00001600          -0.01390386        -299.86397145          -0.00000769          -0.01389617
-     0.00001800          -0.01311337         706.27695160          -0.00000728          -0.01310609
-     0.00002000          -0.01220919        2436.13821354          -0.00000414          -0.01220505
-     0.00002200          -0.01144642        3505.21213240           0.00000181          -0.01144822
-     0.00002400          -0.01105948        2809.74173435           0.00000812          -0.01106760
-     0.00002600          -0.01123787         993.11451262           0.00001192          -0.01124979
-     0.00002800          -0.01205259        -248.07012791           0.00001267          -0.01206525
-     0.00003000          -0.01340318        -195.60392001           0.00001222          -0.01341541
-     0.00003200          -0.01506203         141.25051892           0.00001217          -0.01507420
-     0.00003400          -0.01675665        -363.71528632           0.00001195          -0.01676860
-     0.00003600          -0.01826220       -1519.36792976           0.00001006          -0.01827227
-     0.00003800          -0.01947399       -1956.43454302           0.00000659          -0.01948058
-     0.00004000          -0.02036612        -865.57527338           0.00000377          -0.02036989
-     0.00004200          -0.02092478         626.10860652           0.00000353          -0.02092831
-     0.00004400          -0.02108110         565.05574074           0.00000472          -0.02108581
-     0.00004600          -0.02089789       -1403.86956218           0.00000388          -0.02090177
-     0.00004800          -0.02047142       -2830.86397506          -0.00000036          -0.02047107
-     0.00005000          -0.01987024       -2293.53919791          -0.00000548          -0.01986476
-     0.00005200          -0.01919238        -417.60570188          -0.00000819          -0.01918419
-     0.00005400          -0.01839938         834.36904591          -0.00000777          -0.01839160
-     0.00005600          -0.01743683         434.72799961          -0.00000650          -0.01743032
-     0.00005800          -0.01635230        -519.66723923          -0.00000659          -0.01634571
-     0.00006000          -0.01530848        -329.29698187          -0.00000744          -0.01530104
-     0.00006200          -0.01449254         858.01810556          -0.00000691          -0.01448563
-     0.00006400          -0.01404057        1441.72347492          -0.00000461          -0.01403596
-     0.00006600          -0.01404177         879.60901414          -0.00000229          -0.01403949
-     0.00006800          -0.01456203         334.25351485          -0.00000108          -0.01456096
-     0.00007000          -0.01559948         652.00817770          -0.00000009          -0.01559939
-     0.00007200          -0.01700283        1250.72698300           0.00000181          -0.01700464
-     0.00007400          -0.01850442        1051.23806218           0.00000412          -0.01850854
-     0.00007600          -0.01981895        -253.25084775           0.00000491          -0.01982387
-     0.00007800          -0.02071374       -1453.27137086           0.00000321          -0.02071694
-     0.00008000          -0.02104305        -880.42089139           0.00000087          -0.02104392
-     0.00008200          -0.02077116        1078.66842032           0.00000107          -0.02077223
-     0.00008400          -0.01997438        2679.13981866           0.00000483          -0.01997921
-     0.00008600          -0.01898980        1426.95656188           0.00000894          -0.01899874
-     0.00008800          -0.01814123         802.46409967           0.00001117          -0.01815240
-     0.00009000          -0.01764277         273.85567979           0.00001224          -0.01765501
-     0.00009200          -0.01769785          98.53732822           0.00001261          -0.01771046
-     0.00009400          -0.01829684         125.57269254           0.00001284          -0.01830967
-     0.00009600          -0.01933400         173.04677203           0.00001314          -0.01934713
-     0.00009800          -0.02061627          38.14199457           0.00001335          -0.02062962
-     0.00010000          -0.02175551        -405.56366316           0.00001298          -0.02176849
-     0.00010200          -0.02224141        -969.69926808           0.00001161          -0.02225302
-     0.00010400          -0.02170288       -1401.79910164           0.00000923          -0.02171211
-     0.00010600          -0.02011306       -1439.01003806           0.00000639          -0.02011945
-     0.00010800          -0.01776066       -1113.56692890           0.00000384          -0.01776450
-     0.00011000          -0.01509030        -682.72476001           0.00000204          -0.01509235
-     0.00011200          -0.01258934        -253.52957929           0.00000111          -0.01259045
-     0.00011400          -0.01068666         239.99423089           0.00000109          -0.01068776
-     0.00011600          -0.00962881         861.55125965           0.00000220          -0.00963100
-     0.00011800          -0.00937474        1593.45081266           0.00000465          -0.00937939
-     0.00012000          -0.00963019        2144.52398093           0.00000839          -0.00963857
-     0.00012200          -0.01000354        2216.16123424           0.00001275          -0.01001629
-     0.00012400          -0.01012789        2740.29495857           0.00001771          -0.01014560
-     0.00012600          -0.01002803         642.99155129           0.00002109          -0.01004912
-     0.00012800          -0.00980763         673.17973142           0.00002241          -0.00983004
-     0.00013000          -0.00958833        -276.05014319           0.00002280          -0.00961113
-     0.00013200          -0.00971501       -1331.11596207           0.00002120          -0.00973621
-     0.00013400          -0.01040330       -2042.60347448           0.00001782          -0.01042112
-     0.00013600          -0.01175235       -2339.54888278           0.00001344          -0.01176579
-     0.00013800          -0.01367748       -2263.02943488           0.00000884          -0.01368632
-     0.00014000          -0.01586775       -1978.10144773           0.00000460          -0.01587234
-     0.00014200          -0.01781525       -1395.88433631           0.00000122          -0.01781647
-     0.00014400          -0.01894530        -136.33782409          -0.00000031          -0.01894499
-     0.00014600          -0.01884929        1692.89613965           0.00000125          -0.01885054
-     0.00014800          -0.01750485        2974.81823090           0.00000591          -0.01751076
-     0.00015000          -0.01532342        2642.88373319           0.00001153          -0.01533495
-     0.00015200          -0.01295535         913.24280375           0.00001509          -0.01297044
-     0.00015400          -0.01100340        -927.03460327           0.00001507          -0.01101847
-     0.00015600          -0.00985920       -1689.34471443           0.00001246          -0.00987166
-     0.00015800          -0.00966688       -1332.07133205           0.00000944          -0.00967631
-     0.00016000          -0.01029419        -793.99131765           0.00000731          -0.01030150
-     0.00016200          -0.01132573        -941.55813718           0.00000557          -0.01133130
-     0.00016400          -0.01208447       -1038.93906805           0.00000359          -0.01208806
-     0.00016600          -0.01209668       -2451.04087672           0.00000010          -0.01209679
-     0.00016800          -0.01109858       -1619.20548854          -0.00000397          -0.01109462
-     0.00017000          -0.00915750       -1037.16157762          -0.00000662          -0.00915087
-     0.00017200          -0.00686287        -505.22323695          -0.00000817          -0.00685471
-     0.00017400          -0.00489099         169.23053990          -0.00000850          -0.00488249
-     0.00017600          -0.00385466        1119.27836540          -0.00000721          -0.00384744
-     0.00017800          -0.00413820        2035.34756564          -0.00000406          -0.00413414
-     0.00018000          -0.00577393        2281.35445610           0.00000026          -0.00577419
-     0.00018200          -0.00843098        1475.48961051           0.00000402          -0.00843500
-     0.00018400          -0.01147212         132.45287134           0.00000562          -0.01147774
-     0.00018600          -0.01409490        -616.86762340           0.00000514          -0.01410004
-     0.00018800          -0.01561112        -391.31151887           0.00000413          -0.01561525
-     0.00019000          -0.01567912         413.81613798           0.00000415          -0.01568328
-     0.00019200          -0.01440515        1254.39214820           0.00000582          -0.01441097
-     0.00019400          -0.01231202        1786.35191510           0.00000886          -0.01232088
-     0.00019600          -0.01014927        1765.17722675           0.00001241          -0.01016169
-     0.00019800          -0.00865789        1160.67458116           0.00001534          -0.00867323
-     0.00020000          -0.00832999          80.82726004           0.00001658          -0.00834657
+#x	force_integral	frict_coeff	wdiss	corrected_force_integral
+0.00000000	0.00000000	0.00000000	0.00000000	0.00000000
+0.00000200	-0.00392321	-309.80490686	-0.00000031	-0.00392290
+0.00000400	-0.00600385	-1433.31122481	-0.00000205	-0.00600180
+0.00000600	-0.00840497	-1302.42266399	-0.00000479	-0.00840018
+0.00000800	-0.01081599	-696.00283593	-0.00000679	-0.01080921
+0.00001000	-0.01276543	59.67135417	-0.00000742	-0.01275801
+0.00001200	-0.01395301	200.26534006	-0.00000716	-0.01394585
+0.00001400	-0.01428272	-211.00314767	-0.00000717	-0.01427554
+0.00001600	-0.01390386	-299.86397145	-0.00000769	-0.01389617
+0.00001800	-0.01311337	706.27695160	-0.00000728	-0.01310609
+0.00002000	-0.01220919	2436.13821354	-0.00000414	-0.01220505
+0.00002200	-0.01144642	3505.21213240	0.00000181	-0.01144822
+0.00002400	-0.01105948	2809.74173435	0.00000812	-0.01106760
+0.00002600	-0.01123787	993.11451262	0.00001192	-0.01124979
+0.00002800	-0.01205259	-248.07012791	0.00001267	-0.01206525
+0.00003000	-0.01340318	-195.60392001	0.00001222	-0.01341541
+0.00003200	-0.01506203	141.25051892	0.00001217	-0.01507420
+0.00003400	-0.01675665	-363.71528632	0.00001195	-0.01676860
+0.00003600	-0.01826220	-1519.36792976	0.00001006	-0.01827227
+0.00003800	-0.01947399	-1956.43454302	0.00000659	-0.01948058
+0.00004000	-0.02036612	-865.57527338	0.00000377	-0.02036989
+0.00004200	-0.02092478	626.10860652	0.00000353	-0.02092831
+0.00004400	-0.02108110	565.05574074	0.00000472	-0.02108581
+0.00004600	-0.02089789	-1403.86956218	0.00000388	-0.02090177
+0.00004800	-0.02047142	-2830.86397506	-0.00000036	-0.02047107
+0.00005000	-0.01987024	-2293.53919791	-0.00000548	-0.01986476
+0.00005200	-0.01919238	-417.60570188	-0.00000819	-0.01918419
+0.00005400	-0.01839938	834.36904591	-0.00000777	-0.01839160
+0.00005600	-0.01743683	434.72799961	-0.00000650	-0.01743032
+0.00005800	-0.01635230	-519.66723923	-0.00000659	-0.01634571
+0.00006000	-0.01530848	-329.29698187	-0.00000744	-0.01530104
+0.00006200	-0.01449254	858.01810556	-0.00000691	-0.01448563
+0.00006400	-0.01404057	1441.72347492	-0.00000461	-0.01403596
+0.00006600	-0.01404177	879.60901414	-0.00000229	-0.01403949
+0.00006800	-0.01456203	334.25351485	-0.00000108	-0.01456096
+0.00007000	-0.01559948	652.00817770	-0.00000009	-0.01559939
+0.00007200	-0.01700283	1250.72698300	0.00000181	-0.01700464
+0.00007400	-0.01850442	1051.23806218	0.00000412	-0.01850854
+0.00007600	-0.01981895	-253.25084775	0.00000491	-0.01982387
+0.00007800	-0.02071374	-1453.27137086	0.00000321	-0.02071694
+0.00008000	-0.02104305	-880.42089139	0.00000087	-0.02104392
+0.00008200	-0.02077116	1078.66842032	0.00000107	-0.02077223
+0.00008400	-0.01997438	2679.13981866	0.00000483	-0.01997921
+0.00008600	-0.01898980	1426.95656188	0.00000894	-0.01899874
+0.00008800	-0.01814123	802.46409967	0.00001117	-0.01815240
+0.00009000	-0.01764277	273.85567979	0.00001224	-0.01765501
+0.00009200	-0.01769785	98.53732822	0.00001261	-0.01771046
+0.00009400	-0.01829684	125.57269254	0.00001284	-0.01830967
+0.00009600	-0.01933400	173.04677203	0.00001314	-0.01934713
+0.00009800	-0.02061627	38.14199457	0.00001335	-0.02062962
+0.00010000	-0.02175551	-405.56366316	0.00001298	-0.02176849
+0.00010200	-0.02224141	-969.69926808	0.00001161	-0.02225302
+0.00010400	-0.02170288	-1401.79910164	0.00000923	-0.02171211
+0.00010600	-0.02011306	-1439.01003806	0.00000639	-0.02011945
+0.00010800	-0.01776066	-1113.56692890	0.00000384	-0.01776450
+0.00011000	-0.01509030	-682.72476001	0.00000204	-0.01509235
+0.00011200	-0.01258934	-253.52957929	0.00000111	-0.01259045
+0.00011400	-0.01068666	239.99423089	0.00000109	-0.01068776
+0.00011600	-0.00962881	861.55125965	0.00000220	-0.00963100
+0.00011800	-0.00937474	1593.45081266	0.00000465	-0.00937939
+0.00012000	-0.00963019	2144.52398093	0.00000839	-0.00963857
+0.00012200	-0.01000354	2216.16123424	0.00001275	-0.01001629
+0.00012400	-0.01012789	2740.29495857	0.00001771	-0.01014560
+0.00012600	-0.01002803	642.99155129	0.00002109	-0.01004912
+0.00012800	-0.00980763	673.17973142	0.00002241	-0.00983004
+0.00013000	-0.00958833	-276.05014319	0.00002280	-0.00961113
+0.00013200	-0.00971501	-1331.11596207	0.00002120	-0.00973621
+0.00013400	-0.01040330	-2042.60347448	0.00001782	-0.01042112
+0.00013600	-0.01175235	-2339.54888278	0.00001344	-0.01176579
+0.00013800	-0.01367748	-2263.02943488	0.00000884	-0.01368632
+0.00014000	-0.01586775	-1978.10144773	0.00000460	-0.01587234
+0.00014200	-0.01781525	-1395.88433631	0.00000122	-0.01781647
+0.00014400	-0.01894530	-136.33782409	-0.00000031	-0.01894499
+0.00014600	-0.01884929	1692.89613965	0.00000125	-0.01885054
+0.00014800	-0.01750485	2974.81823090	0.00000591	-0.01751076
+0.00015000	-0.01532342	2642.88373319	0.00001153	-0.01533495
+0.00015200	-0.01295535	913.24280375	0.00001509	-0.01297044
+0.00015400	-0.01100340	-927.03460327	0.00001507	-0.01101847
+0.00015600	-0.00985920	-1689.34471443	0.00001246	-0.00987166
+0.00015800	-0.00966688	-1332.07133205	0.00000944	-0.00967631
+0.00016000	-0.01029419	-793.99131765	0.00000731	-0.01030150
+0.00016200	-0.01132573	-941.55813718	0.00000557	-0.01133130
+0.00016400	-0.01208447	-1038.93906805	0.00000359	-0.01208806
+0.00016600	-0.01209668	-2451.04087672	0.00000010	-0.01209679
+0.00016800	-0.01109858	-1619.20548854	-0.00000397	-0.01109462
+0.00017000	-0.00915750	-1037.16157762	-0.00000662	-0.00915087
+0.00017200	-0.00686287	-505.22323695	-0.00000817	-0.00685471
+0.00017400	-0.00489099	169.23053990	-0.00000850	-0.00488249
+0.00017600	-0.00385466	1119.27836540	-0.00000721	-0.00384744
+0.00017800	-0.00413820	2035.34756564	-0.00000406	-0.00413414
+0.00018000	-0.00577393	2281.35445610	0.00000026	-0.00577419
+0.00018200	-0.00843098	1475.48961051	0.00000402	-0.00843500
+0.00018400	-0.01147212	132.45287134	0.00000562	-0.01147774
+0.00018600	-0.01409490	-616.86762340	0.00000514	-0.01410004
+0.00018800	-0.01561112	-391.31151887	0.00000413	-0.01561525
+0.00019000	-0.01567912	413.81613798	0.00000415	-0.01568328
+0.00019200	-0.01440515	1254.39214820	0.00000582	-0.01441097
+0.00019400	-0.01231202	1786.35191510	0.00000886	-0.01232088
+0.00019600	-0.01014927	1765.17722675	0.00001241	-0.01016169
+0.00019800	-0.00865789	1160.67458116	0.00001534	-0.00867323
+0.00020000	-0.00832999	80.82726004	0.00001658	-0.00834657