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First push, taken from the previous Spintrum software model

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Samer Afach
2017-01-10 11:14:51 +01:00
commit 7852c4d1d9
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examples/data/benzeneFitResult.txt Normal file
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Minimum at J-couplings:
[0.0 7.540000000000000035527137 1.37999999999999989341859 0.6940500000000000557776048 1.37999999999999989341859 7.540000000000000035527137 158.3540000000000134150469]
[0.0 0.0 7.543000000000000149213975 1.377000000000000001776357 0.6580000000000000293098879 1.372999999999999998223643 1.133000000000000007105427]
[0.0 0.0 0.0 7.535000000000000142108547 1.381999999999999895194946 0.6580000000000000293098879 7.607000000000000206057393]
[0.0 0.0 0.0 0.0 7.535000000000000142108547 1.377000000000000001776357 -1.296000000000000040856207]
[0.0 0.0 0.0 0.0 0.0 7.543000000000000149213975 7.607000000000000206057393]
[0.0 0.0 0.0 0.0 0.0 0.0 1.133000000000000007105427]
[0.0 0.0 0.0 0.0 0.0 0.0 0.0]
Minimum at paramters:
[ 7.54000000000000003553 1.37999999999999989342
0.69405000000000005578 158.35400000000001341505
7.54300000000000014921 1.37700000000000000178
0.65800000000000002931 1.37299999999999999822
1.13300000000000000711 7.53500000000000014211
1.38199999999999989519 7.60700000000000020606
-1.29600000000000004086 0.00002 6. ]
Parameters standard deviations:
[ 0.01213036128028350744 0.01200338965431838219 0.0210108319218480534
0.00136520954965830372 0.00207036522512347001 0.0015403380168111558
0.002411457870921565 0.00388774145155117157 0.0115697414734789103
0.00197797340829316192 0.00378925067269910397 0.01309609727481571284
0.02228143292531298975 0.00000013041758667639 0.08099564331836582587]
Parameters correlation matrix:
[ 0.0001471456647902013181383402 0.00001463222969485299177267973 -0.00006909596379679264589945903 -0.000009879358894976308872795249 -0.0000009910243900245024325036503 -0.000002509748557468651844392826 -0.000002380514305191314647678003 -0.000001532797369848477294597076 -0.0001398171521420891800876204 0.000001422052124704963073199576 -0.00001037268069958482290642726 -0.00001290226212709788198467148 0.00007096566048036505325667219 -1.702553129336511984544059e-10 0.00004275020004048705398448456]
[ 0.00001463222969485299177267973 0.0001440813631933975880817379 0.00002299492026289425009574231 0.00001037831140663546812973995 0.000004641419189000230273160295 0.0000003481765790202689986629226 0.000005497366076771748661640629 0.000002877276454724989752027814 -0.00001362792654992391090535695 0.0000004161081524168458245327233 -0.000002483428954058797310899994 -0.0001558767501752093491889536 -0.00002141545832708516017103168 -6.012359324553393495710444e-11 -0.00002327038396238911095653417]
[ -0.00006909596379679264589945903 0.00002299492026289425009574231 0.0004414550580481491548513489 0.000001108435560228381067375232 -0.00001975420180487688038510312 0.00001453060280812084487906817 0.00002318209036413609021209115 0.00001039593258646703331312574 0.00006364589864333445436952719 -0.000009398587641029470657017377 0.00002622272826720824973467517 -0.000008764476892287513000476972 -0.000466746002920191158409556 1.248762095118255000331241e-10 0.00001130020472156932208081689]
[ -0.000009879358894976308872795249 0.00001037831140663546812973995 0.000001108435560228381067375232 0.000001863797114478228603607421 0.0000007476440865756702094209745 1.123978176405166973781769e-8 0.0000002553464654493212747923789 0.0000003195064918052377525208331 0.000009443194729269174453253087 7.221575647409583548534879e-8 0.000000349931576923391013309441 -0.00001190107927369451519111038 -0.0000008315685547761382561697822 6.700368978239857808480007e-12 -0.000005586326111486780414234254]
[-0.0000009910243900245024325036503 0.000004641419189000230273160295 -0.00001975420180487688038510312 0.0000007476440865756702094209745 0.000004286412165400555968378269 -0.00000148069638031103530582914 -0.00000173209322151311247953546 -0.0000005677951950371133070047416 0.0000009378771834264744655292185 0.000001247272798757033414925511 -0.000001274930289723080766708529 -0.000006204113311550526544923224 0.00002140476713125757962515133 -2.303859357294487235932149e-11 -0.0000003321116977367169408111833]
[ -0.000002509748557468651844392826 0.0000003481765790202689986629226 0.00001453060280812084487906817 1.123978176405166973781769e-8 -0.00000148069638031103530582914 0.000002372641206033724645831738 0.0000003949086502734464393062185 0.000001888143503238488927826451 0.000002307832893099388443109272 -0.000001330141506298025966824523 0.000001023838420449584372820466 8.810992240617305314994453e-8 -0.00001532057310382572305396533 6.464365426716748781623857e-13 0.000008235154837073978975731815]
[ -0.000002380514305191314647678003 0.000005497366076771748661640629 0.00002318209036413609021209115 0.0000002553464654493212747923789 -0.00000173209322151311247953546 0.0000003949086502734464393062185 0.000005815129063229567994669581 -0.0000008188514962362312139895792 0.000001586158863679219511860753 -0.000001061890629089395632567779 0.0000006323002134620725592762107 -0.000004645446730989817348446203 -0.00002427101958370795139270938 1.038492242263116564566961e-11 -0.000008219887074829020900351506]
[ -0.000001532797369848477294597076 0.000002877276454724989752027814 0.00001039593258646703331312574 0.0000003195064918052377525208331 -0.0000005677951950371133070047416 0.000001888143503238488927826451 -0.0000008188514962362312139895792 0.00001511453359410921012152708 0.000000999587640990087513467813 -0.000001931320208821247224439329 0.0000055775471016662317599875 -0.000003803551035702625255040296 -0.00001044948729450380108855006 1.538488794122819589494189e-11 -0.00000190273597974101894946311]
[ -0.0001398171521420891800876204 -0.00001362792654992391090535695 0.00006364589864333445436952719 0.000009443194729269174453253088 0.0000009378771834264744655292185 0.000002307832893099388443109272 0.000001586158863679219511860753 0.0000009995876409900875134678131 0.0001338589177631379405020443 -0.000001347004704046966658459637 0.000009310637780617520017116411 0.00001131355875911897408321388 -0.00006530765877458676341747736 1.506546328775637756433659e-10 -0.0000301979608076350653658923]
[ 0.000001422052124704963073199576 0.0000004161081524168458245327232 -0.000009398587641029470657017377 7.221575647409583548534879e-8 0.000001247272798757033414925511 -0.000001330141506298025966824523 -0.000001061890629089395632567779 -0.000001931320208821247224439329 -0.000001347004704046966658459637 0.00000391237880391486694459757 -0.0000006379463858305498051696242 -0.0000002334284653952341494558095 0.000008643432009244179075330804 1.758741509731881657071911e-12 -0.00000487121626283840634144112]
[ -0.00001037268069958482290642726 -0.000002483428954058797310899994 0.00002622272826720824973467517 0.000000349931576923391013309441 -0.000001274930289723080766708529 0.000001023838420449584372820466 0.0000006323002134620725592762107 0.0000055775471016662317599875 0.000009310637780617520017116411 -0.0000006379463858305498051696242 0.00001435842066055061071562628 0.000003028275428748878192197676 -0.00002776991450362346709938132 2.814838265884042881741137e-11 -0.00001169416998368706644677807]
[ -0.00001290226212709788198467148 -0.0001558767501752093491889536 -0.000008764476892287513000476973 -0.00001190107927369451519111038 -0.000006204113311550526544923224 8.810992240617305314994455e-8 -0.000004645446730989817348446203 -0.000003803551035702625255040296 0.00001131355875911897408321388 -0.0000002334284653952341494558095 0.000003028275428748878192197676 0.0001715077638314355195700391 0.000005116547306256408779515563 7.767623556078226544272074e-11 0.000019275139606341545706687]
[ 0.00007096566048036505325667219 -0.00002141545832708516017103168 -0.000466746002920191158409556 -0.0000008315685547761382561697822 0.00002140476713125757962515133 -0.00001532057310382572305396532 -0.00002427101958370795139270938 -0.00001044948729450380108855006 -0.00006530765877458676341747736 0.000008643432009244179075330805 -0.00002776991450362346709938132 0.000005116547306256408779515563 0.0004964622532052218464903146 -1.304877543835054883828051e-10 -0.00001404076566819395902521567]
[ -1.702553129336511984544059e-10 -6.012359324553393495710443e-11 1.248762095118255000331241e-10 6.700368978239857808480007e-12 -2.303859357294487235932149e-11 6.464365426716748781623857e-13 1.038492242263116564566961e-11 1.538488794122819589494189e-11 1.506546328775637756433659e-10 1.758741509731881657071911e-12 2.814838265884042881741137e-11 7.767623556078226544272074e-11 -1.304877543835054883828051e-10 1.700874691449460977731785e-14 -7.720781640183639711727769e-9]
[ 0.00004275020004048705398448456 -0.00002327038396238911095653417 0.00001130020472156932208081689 -0.000005586326111486780414234254 -0.0000003321116977367169408111833 0.000008235154837073978975731815 -0.000008219887074829020900351506 -0.00000190273597974101894946311 -0.0000301979608076350653658923 -0.00000487121626283840634144112 -0.00001169416998368706644677807 0.00001927513960634154570668701 -0.00001404076566819395902521567 -7.720781640183639711727769e-9 0.006560294236555937715697575]
Minimum objective function value: 0.00103043119564

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Minimum at J-couplings:
[0.0 0.0 0.0 7.099999999999999644728632 141.0 141.0]
[0.0 0.0 0.0 7.099999999999999644728632 141.0 141.0]
[0.0 0.0 0.0 7.099999999999999644728632 141.0 141.0]
[0.0 0.0 0.0 0.0 0.0 -4.882500000000000284217094]
[0.0 0.0 0.0 0.0 0.0 -4.882500000000000284217094]
[0.0 0.0 0.0 0.0 0.0 0.0]
Minimum at paramters:
[ 7.09999999999999964473 141. -4.88250000000000028422
0.00002 6. ]
Parameters standard deviations:
[ 0.03322511176186732779 0.00875703636437601129 0.00859062850557597291
0.00000523277859604197 3.77791757313063492063]
Parameters correlation matrix:
[ 0.001103908051588574804254193 -0.0001006480358644767479148856 0.00005611320233879484823628018 -2.237414104467287731378798e-11 0.0002700305105131311016724805]
[-0.0001006480358644767479148856 0.00007668568588700384258089065 -0.00004179674357134708614132537 -5.925975514198601921081523e-9 0.004471293184115583646988029]
[0.00005611320233879484823628018 -0.00004179674357134708614132537 0.00007379889812081447682909023 1.350386848067927730816378e-8 -0.0102277945204446472126845]
[-2.237414104467287731378797e-11 -5.925975514198601921081523e-9 1.350386848067927730816378e-8 2.738197183519495203009604e-11 -0.00001880755267537564555294751]
[ 0.0002700305105131311016724805 0.004471293184115583646988029 -0.0102277945204446472126845 -0.00001880755267537564555294751 14.27266118936926548689719]
Minimum objective function value: 0.0125706965818

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Minimum at J-couplings:
[0.0 222.1877481194236167993949493393302]
[0.0 0.0]
Minimum at paramters:
[ 222.18774811942361679939 0.00000700376782247602
1.69818437855777837342]
Parameters standard deviations:
[ 0.00777056220300333632 0.00000037317354042493 0.15122981127762022413]
Parameters correlation matrix:
[ 0.000060381636950744068972239730989777295 0.00000000071197799223094697619657741707518772 -0.00034401826493826866573828698109969613]
[0.00000000071197799223094697619657741707518772 1.3925849127327319427483753807104422e-13 -0.000000047394629923508054151430233544667943]
[ -0.00034401826493826866573828698109969613 -0.000000047394629923508054151430233544667943 0.02287045581906462914171822272631652]
Minimum objective function value: 0.000654933531164

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Minimum at J-couplings:
[0.0 -1.0678523499999998946918822184670717 -1.0678523499999998946918822184670717 -1.0678523499999998946918822184670717 226.79176699999999300416675396263599]
[0.0 0.0 0.0 0.0 4.266848470000000226320935325929895]
[0.0 0.0 0.0 0.0 4.266848470000000226320935325929895]
[0.0 0.0 0.0 0.0 4.266848470000000226320935325929895]
[0.0 0.0 0.0 0.0 0.0]
Minimum at paramters:
[ -1.06785234999999989469 226.79176699999999300417
4.26684847000000022632 0.0000453620118 2.73284203999999997237
0.0000000031154122 0.00000000280718054 ]
Parameters standard deviations:
[ 0.02242942966348998243 0.00190541137555014835 0.02303976419604812642
0.00000028974733647283 0.07572279537417966888 0.00000000003027146215
0.00000000004010792718]
Parameters correlation matrix:
[ 0.00050307931502944447178626360068638525 0.000029995480328595218968415826471918807 -0.00051359745782623199683628427562180084 0.000000000251280842447412138296006599769143 -0.00025439816330555875699204056496202219 1.9773403201808349316594111150447776e-14 7.0782623258978496584017170158219388e-15]
[ 0.000029995480328595218968415826471918807 0.0000036305925100759085887128102540087185 -0.000031545306263632570913346524380184319 -2.8590806792482291405525580037517663e-11 0.00000099665502856831515009376374925722041 5.2053844502032590732856596844496641e-15 5.6557052486419077136597636259362455e-16]
[ -0.00051359745782623199683628427562180084 -0.000031545306263632570913346524380184319 0.00053083073420950117280621071233900746 -0.00000000023963740826851480843983608530501171 0.00025228083948647103053486958411894584 -2.6259436597096508763502191603902104e-14 -5.617433835087409035349599078746469e-15]
[0.000000000251280842447412138296006599769143 -2.8590806792482291405525580037517663e-11 -0.00000000023963740826851480843983608530501171 8.3953518993101093428195753947557931e-14 -0.000000016426706608716963060350415785300258 -1.2389127603544075455328883147971448e-19 3.4049961328862909668053015097419539e-18]
[ -0.00025439816330555875699204056496202219 0.00000099665502856831515009376374925722041 0.00025228083948647103053486958411894584 -0.000000016426706608716963060350415785300258 0.0057339417392798879484838245926050435 8.3848437595250813682163955020503337e-13 -1.7808587170356099750124293395687296e-13]
[ 1.9773403201808349316594111150447776e-14 5.2053844502032590732856596844496641e-15 -2.6259436597096508763502191603902104e-14 -1.2389127603544075455328883147971448e-19 8.3848437595250813682163955020503337e-13 9.1636142048929983066902979806790567e-22 6.2746417676452346808851531983373244e-22]
[ 7.0782623258978496584017170158219388e-15 5.6557052486419077136597636259362455e-16 -5.617433835087409035349599078746469e-15 3.4049961328862909668053015097419539e-18 -1.7808587170356099750124293395687296e-13 6.2746417676452346808851531983373244e-22 1.608645822742293354407757298544296e-21]
Minimum objective function value: 0.00132379434362

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