diff test-data/NEQGamma_outp2.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_outp2.txt	Fri Sep 11 21:55:57 2020 +0000
+++ b/test-data/NEQGamma_outp2.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          -0.00330406        -133.28849699          -0.00000013          -0.00330393
-     0.00000400          -0.00636445       -2381.86180009          -0.00000265          -0.00636180
-     0.00000600          -0.00965354       -2484.15267240          -0.00000751          -0.00964603
-     0.00000800          -0.01252890       -1272.80096612          -0.00001127          -0.01251763
-     0.00001000          -0.01442164         423.68679663          -0.00001212          -0.01440951
-     0.00001200          -0.01503189         831.83995256          -0.00001086          -0.01502103
-     0.00001400          -0.01441631        -230.42745195          -0.00001026          -0.01440604
-     0.00001600          -0.01302548        -952.91141368          -0.00001145          -0.01301403
-     0.00001800          -0.01151471         590.17608290          -0.00001181          -0.01150290
-     0.00002000          -0.01045748        3845.90958964          -0.00000737          -0.01045010
-     0.00002200          -0.01022110        5899.47589006           0.00000237          -0.01022347
-     0.00002400          -0.01098400        4279.46998290           0.00001255          -0.01099655
-     0.00002600          -0.01275202        -104.14401258           0.00001673          -0.01276875
-     0.00002800          -0.01533740       -3909.86256270           0.00001271          -0.01535011
-     0.00003000          -0.01834052       -4788.99317502           0.00000401          -0.01834454
-     0.00003200          -0.02122997       -3301.01366740          -0.00000408          -0.02122589
-     0.00003400          -0.02350381       -1403.16159163          -0.00000878          -0.02349503
-     0.00003600          -0.02483672         -78.25817913          -0.00001026          -0.02482646
-     0.00003800          -0.02517675        1135.56715521          -0.00000921          -0.02516755
-     0.00004000          -0.02469464        2766.59296252          -0.00000530          -0.02468934
-     0.00004200          -0.02365645        3620.20835160           0.00000108          -0.02365753
-     0.00004400          -0.02230644        1864.88983572           0.00000657          -0.02231301
-     0.00004600          -0.02092224       -2090.84722338           0.00000634          -0.02092858
-     0.00004800          -0.01977588       -4421.29824187          -0.00000017          -0.01977571
-     0.00005000          -0.01901760       -3386.87284209          -0.00000798          -0.01900962
-     0.00005200          -0.01861994        -469.37379811          -0.00001183          -0.01860811
-     0.00005400          -0.01835163        1268.58791117          -0.00001103          -0.01834059
-     0.00005600          -0.01796265         476.93398323          -0.00000929          -0.01795336
-     0.00005800          -0.01738252       -1061.30425422          -0.00000987          -0.01737265
-     0.00006000          -0.01676130        -834.98588086          -0.00001177          -0.01674953
-     0.00006200          -0.01633255         862.10811813          -0.00001174          -0.01632081
-     0.00006400          -0.01629663        1554.68011169          -0.00000933          -0.01628730
-     0.00006600          -0.01682112         319.07926355          -0.00000745          -0.01681367
-     0.00006800          -0.01803550       -1148.25167151          -0.00000828          -0.01802722
-     0.00007000          -0.01990021       -1258.58854242          -0.00001069          -0.01988953
-     0.00007200          -0.02209227        -304.96491060          -0.00001225          -0.02208002
-     0.00007400          -0.02412258         411.89892915          -0.00001214          -0.02411044
-     0.00007600          -0.02554865          39.57427761          -0.00001169          -0.02553696
-     0.00007800          -0.02611824        -461.77296900          -0.00001212          -0.02610613
-     0.00008000          -0.02580973         820.66748274          -0.00001176          -0.02579797
-     0.00008200          -0.02480289        3370.67563342          -0.00000756          -0.02479533
-     0.00008400          -0.02346738        4763.50495633           0.00000057          -0.02346795
-     0.00008600          -0.02222273        2462.32253430           0.00000780          -0.02223053
-     0.00008800          -0.02150421         342.86704241           0.00001060          -0.02151481
-     0.00009000          -0.02163462       -1586.69979832           0.00000936          -0.02164398
-     0.00009200          -0.02259376       -2725.86237646           0.00000504          -0.02259881
-     0.00009400          -0.02410201       -2752.77459999          -0.00000043          -0.02410158
-     0.00009600          -0.02583460       -1884.11043862          -0.00000507          -0.02582953
-     0.00009800          -0.02750085        -851.86132583          -0.00000781          -0.02749304
-     0.00010000          -0.02870505        -233.73240573          -0.00000889          -0.02869616
-     0.00010200          -0.02898468        -145.07126219          -0.00000927          -0.02897541
-     0.00010400          -0.02805692        -362.01585846          -0.00000978          -0.02804714
-     0.00010600          -0.02599487        -429.21542217          -0.00001057          -0.02598430
-     0.00010800          -0.02318061        -253.15913551          -0.00001125          -0.02316936
-     0.00011000          -0.02011980          22.70007201          -0.00001148          -0.02010832
-     0.00011200          -0.01731324         372.80924371          -0.00001109          -0.01730216
-     0.00011400          -0.01517354         923.77711421          -0.00000979          -0.01516375
-     0.00011600          -0.01393412        1691.49330817          -0.00000718          -0.01392695
-     0.00011800          -0.01359860        2412.35712776          -0.00000307          -0.01359553
-     0.00012000          -0.01397801        2545.73678188           0.00000189          -0.01397989
-     0.00012200          -0.01476766        1674.16429547           0.00000611          -0.01477377
-     0.00012400          -0.01567924         777.13140500           0.00000856          -0.01568779
-     0.00012600          -0.01639225       -1436.21101812           0.00000790          -0.01640015
-     0.00012800          -0.01675034       -1201.74753470           0.00000526          -0.01675560
-     0.00013000          -0.01683481        -753.35866591           0.00000331          -0.01683811
-     0.00013200          -0.01677711         -99.92236918           0.00000245          -0.01677956
-     0.00013400          -0.01680665         289.56830372           0.00000264          -0.01680929
-     0.00013600          -0.01717171          66.17677573           0.00000300          -0.01717471
-     0.00013800          -0.01805922        -817.13946083           0.00000225          -0.01806146
-     0.00014000          -0.01950682       -1857.22940676          -0.00000043          -0.01950640
-     0.00014200          -0.02128489       -2445.03687958          -0.00000473          -0.02128016
-     0.00014400          -0.02288252       -2020.12571316          -0.00000920          -0.02287333
-     0.00014600          -0.02372178        -694.65979328          -0.00001191          -0.02370987
-     0.00014800          -0.02349327         399.45884033          -0.00001221          -0.02348107
-     0.00015000          -0.02231618         261.60803247          -0.00001154          -0.02230464
-     0.00015200          -0.02058259        -411.84112715          -0.00001169          -0.02057090
-     0.00015400          -0.01869749        -211.80655002          -0.00001232          -0.01868517
-     0.00015600          -0.01700933        1048.42865059          -0.00001148          -0.01699785
-     0.00015800          -0.01583020        2228.83367262          -0.00000820          -0.01582200
-     0.00016000          -0.01534495        2103.57181338          -0.00000387          -0.01534108
-     0.00016200          -0.01544411         519.62486357          -0.00000125          -0.01544286
-     0.00016400          -0.01569072       -1028.87788255          -0.00000176          -0.01568896
-     0.00016600          -0.01528460       -2540.67939713          -0.00000533          -0.01527927
-     0.00016800          -0.01372341       -1586.40765558          -0.00000945          -0.01371395
-     0.00017000          -0.01111279        -608.74088555          -0.00001165          -0.01110114
-     0.00017200          -0.00787247         -98.48751533          -0.00001236          -0.00786012
-     0.00017400          -0.00473024         132.55950431          -0.00001232          -0.00471792
-     0.00017600          -0.00244342         621.24243204          -0.00001157          -0.00243186
-     0.00017800          -0.00158672        1466.14801470          -0.00000948          -0.00157723
-     0.00018000          -0.00237524        2072.72739658          -0.00000594          -0.00236930
-     0.00018200          -0.00458287        1660.92937662          -0.00000221          -0.00458066
-     0.00018400          -0.00756423         478.60229674          -0.00000007          -0.00756416
-     0.00018600          -0.01037347        -357.28218104           0.00000005          -0.01037352
-     0.00018800          -0.01208003        -317.58912475          -0.00000062          -0.01207941
-     0.00019000          -0.01212748         261.97719041          -0.00000068          -0.01212680
-     0.00019200          -0.01054721         850.01206613           0.00000043          -0.01054764
-     0.00019400          -0.00795757        1243.59320758           0.00000253          -0.00796010
-     0.00019600          -0.00530655        1400.77162096           0.00000517          -0.00531172
-     0.00019800          -0.00351460        1206.09019462           0.00000778          -0.00352238
-     0.00020000          -0.00315052         434.54629645           0.00000942          -0.00315994
+#x	force_integral	frict_coeff	wdiss	corrected_force_integral
+     0.00000000	          0.00000000	          0.00000000	          0.00000000	          0.00000000
+     0.00000200	         -0.00330406	       -133.28849699	         -0.00000013	         -0.00330393
+     0.00000400	         -0.00636445	      -2381.86180009	         -0.00000265	         -0.00636180
+     0.00000600	         -0.00965354	      -2484.15267240	         -0.00000751	         -0.00964603
+     0.00000800	         -0.01252890	      -1272.80096612	         -0.00001127	         -0.01251763
+     0.00001000	         -0.01442164	        423.68679663	         -0.00001212	         -0.01440951
+     0.00001200	         -0.01503189	        831.83995256	         -0.00001086	         -0.01502103
+     0.00001400	         -0.01441631	       -230.42745195	         -0.00001026	         -0.01440604
+     0.00001600	         -0.01302548	       -952.91141368	         -0.00001145	         -0.01301403
+     0.00001800	         -0.01151471	        590.17608290	         -0.00001181	         -0.01150290
+     0.00002000	         -0.01045748	       3845.90958964	         -0.00000737	         -0.01045010
+     0.00002200	         -0.01022110	       5899.47589006	          0.00000237	         -0.01022347
+     0.00002400	         -0.01098400	       4279.46998290	          0.00001255	         -0.01099655
+     0.00002600	         -0.01275202	       -104.14401258	          0.00001673	         -0.01276875
+     0.00002800	         -0.01533740	      -3909.86256270	          0.00001271	         -0.01535011
+     0.00003000	         -0.01834052	      -4788.99317502	          0.00000401	         -0.01834454
+     0.00003200	         -0.02122997	      -3301.01366740	         -0.00000408	         -0.02122589
+     0.00003400	         -0.02350381	      -1403.16159163	         -0.00000878	         -0.02349503
+     0.00003600	         -0.02483672	        -78.25817913	         -0.00001026	         -0.02482646
+     0.00003800	         -0.02517675	       1135.56715521	         -0.00000921	         -0.02516755
+     0.00004000	         -0.02469464	       2766.59296252	         -0.00000530	         -0.02468934
+     0.00004200	         -0.02365645	       3620.20835160	          0.00000108	         -0.02365753
+     0.00004400	         -0.02230644	       1864.88983572	          0.00000657	         -0.02231301
+     0.00004600	         -0.02092224	      -2090.84722338	          0.00000634	         -0.02092858
+     0.00004800	         -0.01977588	      -4421.29824187	         -0.00000017	         -0.01977571
+     0.00005000	         -0.01901760	      -3386.87284209	         -0.00000798	         -0.01900962
+     0.00005200	         -0.01861994	       -469.37379811	         -0.00001183	         -0.01860811
+     0.00005400	         -0.01835163	       1268.58791117	         -0.00001103	         -0.01834059
+     0.00005600	         -0.01796265	        476.93398323	         -0.00000929	         -0.01795336
+     0.00005800	         -0.01738252	      -1061.30425422	         -0.00000987	         -0.01737265
+     0.00006000	         -0.01676130	       -834.98588086	         -0.00001177	         -0.01674953
+     0.00006200	         -0.01633255	        862.10811813	         -0.00001174	         -0.01632081
+     0.00006400	         -0.01629663	       1554.68011169	         -0.00000933	         -0.01628730
+     0.00006600	         -0.01682112	        319.07926355	         -0.00000745	         -0.01681367
+     0.00006800	         -0.01803550	      -1148.25167151	         -0.00000828	         -0.01802722
+     0.00007000	         -0.01990021	      -1258.58854242	         -0.00001069	         -0.01988953
+     0.00007200	         -0.02209227	       -304.96491060	         -0.00001225	         -0.02208002
+     0.00007400	         -0.02412258	        411.89892915	         -0.00001214	         -0.02411044
+     0.00007600	         -0.02554865	         39.57427761	         -0.00001169	         -0.02553696
+     0.00007800	         -0.02611824	       -461.77296900	         -0.00001212	         -0.02610613
+     0.00008000	         -0.02580973	        820.66748274	         -0.00001176	         -0.02579797
+     0.00008200	         -0.02480289	       3370.67563342	         -0.00000756	         -0.02479533
+     0.00008400	         -0.02346738	       4763.50495633	          0.00000057	         -0.02346795
+     0.00008600	         -0.02222273	       2462.32253430	          0.00000780	         -0.02223053
+     0.00008800	         -0.02150421	        342.86704241	          0.00001060	         -0.02151481
+     0.00009000	         -0.02163462	      -1586.69979832	          0.00000936	         -0.02164398
+     0.00009200	         -0.02259376	      -2725.86237646	          0.00000504	         -0.02259881
+     0.00009400	         -0.02410201	      -2752.77459999	         -0.00000043	         -0.02410158
+     0.00009600	         -0.02583460	      -1884.11043862	         -0.00000507	         -0.02582953
+     0.00009800	         -0.02750085	       -851.86132583	         -0.00000781	         -0.02749304
+     0.00010000	         -0.02870505	       -233.73240573	         -0.00000889	         -0.02869616
+     0.00010200	         -0.02898468	       -145.07126219	         -0.00000927	         -0.02897541
+     0.00010400	         -0.02805692	       -362.01585846	         -0.00000978	         -0.02804714
+     0.00010600	         -0.02599487	       -429.21542217	         -0.00001057	         -0.02598430
+     0.00010800	         -0.02318061	       -253.15913551	         -0.00001125	         -0.02316936
+     0.00011000	         -0.02011980	         22.70007201	         -0.00001148	         -0.02010832
+     0.00011200	         -0.01731324	        372.80924371	         -0.00001109	         -0.01730216
+     0.00011400	         -0.01517354	        923.77711421	         -0.00000979	         -0.01516375
+     0.00011600	         -0.01393412	       1691.49330817	         -0.00000718	         -0.01392695
+     0.00011800	         -0.01359860	       2412.35712776	         -0.00000307	         -0.01359553
+     0.00012000	         -0.01397801	       2545.73678188	          0.00000189	         -0.01397989
+     0.00012200	         -0.01476766	       1674.16429547	          0.00000611	         -0.01477377
+     0.00012400	         -0.01567924	        777.13140500	          0.00000856	         -0.01568779
+     0.00012600	         -0.01639225	      -1436.21101812	          0.00000790	         -0.01640015
+     0.00012800	         -0.01675034	      -1201.74753470	          0.00000526	         -0.01675560
+     0.00013000	         -0.01683481	       -753.35866591	          0.00000331	         -0.01683811
+     0.00013200	         -0.01677711	        -99.92236918	          0.00000245	         -0.01677956
+     0.00013400	         -0.01680665	        289.56830372	          0.00000264	         -0.01680929
+     0.00013600	         -0.01717171	         66.17677573	          0.00000300	         -0.01717471
+     0.00013800	         -0.01805922	       -817.13946083	          0.00000225	         -0.01806146
+     0.00014000	         -0.01950682	      -1857.22940676	         -0.00000043	         -0.01950640
+     0.00014200	         -0.02128489	      -2445.03687958	         -0.00000473	         -0.02128016
+     0.00014400	         -0.02288252	      -2020.12571316	         -0.00000920	         -0.02287333
+     0.00014600	         -0.02372178	       -694.65979328	         -0.00001191	         -0.02370987
+     0.00014800	         -0.02349327	        399.45884033	         -0.00001221	         -0.02348107
+     0.00015000	         -0.02231618	        261.60803247	         -0.00001154	         -0.02230464
+     0.00015200	         -0.02058259	       -411.84112715	         -0.00001169	         -0.02057090
+     0.00015400	         -0.01869749	       -211.80655002	         -0.00001232	         -0.01868517
+     0.00015600	         -0.01700933	       1048.42865059	         -0.00001148	         -0.01699785
+     0.00015800	         -0.01583020	       2228.83367262	         -0.00000820	         -0.01582200
+     0.00016000	         -0.01534495	       2103.57181338	         -0.00000387	         -0.01534108
+     0.00016200	         -0.01544411	        519.62486357	         -0.00000125	         -0.01544286
+     0.00016400	         -0.01569072	      -1028.87788255	         -0.00000176	         -0.01568896
+     0.00016600	         -0.01528460	      -2540.67939713	         -0.00000533	         -0.01527927
+     0.00016800	         -0.01372341	      -1586.40765558	         -0.00000945	         -0.01371395
+     0.00017000	         -0.01111279	       -608.74088555	         -0.00001165	         -0.01110114
+     0.00017200	         -0.00787247	        -98.48751533	         -0.00001236	         -0.00786012
+     0.00017400	         -0.00473024	        132.55950431	         -0.00001232	         -0.00471792
+     0.00017600	         -0.00244342	        621.24243204	         -0.00001157	         -0.00243186
+     0.00017800	         -0.00158672	       1466.14801470	         -0.00000948	         -0.00157723
+     0.00018000	         -0.00237524	       2072.72739658	         -0.00000594	         -0.00236930
+     0.00018200	         -0.00458287	       1660.92937662	         -0.00000221	         -0.00458066
+     0.00018400	         -0.00756423	        478.60229674	         -0.00000007	         -0.00756416
+     0.00018600	         -0.01037347	       -357.28218104	          0.00000005	         -0.01037352
+     0.00018800	         -0.01208003	       -317.58912475	         -0.00000062	         -0.01207941
+     0.00019000	         -0.01212748	        261.97719041	         -0.00000068	         -0.01212680
+     0.00019200	         -0.01054721	        850.01206613	          0.00000043	         -0.01054764
+     0.00019400	         -0.00795757	       1243.59320758	          0.00000253	         -0.00796010
+     0.00019600	         -0.00530655	       1400.77162096	          0.00000517	         -0.00531172
+     0.00019800	         -0.00351460	       1206.09019462	          0.00000778	         -0.00352238
+     0.00020000	         -0.00315052	        434.54629645	          0.00000942	         -0.00315994