comparison test-data/proj.dat @ 0:4f3222cb5cf6 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:54:45 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:4f3222cb5cf6
1 7.438978e+00 5.294909e+00 -2.835338e+00 2.733714e-01 2.643917e+00 -1.913472e+00 2.072388e-01 -7.536142e-01 -5.713007e-01 -6.577759e-02 2.679848e-01 1.279771e+00 1.329862e+00 -9.520746e-02 4.847651e-01 -7.176623e-01 9.848755e-01 -5.157459e-01 2.097280e-01 7.548947e-02 -2.980257e-02 6.322653e-01 3.142412e-01 -2.920753e-01 1.420652e-02 7.216938e-01 -1.815228e-01 1.109192e-02 -3.192536e-01 1.310731e-01 -1.134919e-01 4.863582e-01 2.141921e-03 -6.312168e-02 2.479062e-02 -1.778200e-02 3.988270e-01 -6.720212e-02 -1.007769e-01 -3.275467e-01 -4.425340e-01 3.890700e-01 1.385723e-01 -4.268806e-01 -8.949774e-02 1.095665e-01 -2.042462e-01 -9.625239e-02 -3.897663e-01 1.648096e-02 -2.193078e-01 1.378365e-01 1.800580e-01 1.147473e-01 2.482539e-01 3.202555e-01 -1.116652e-01 1.632426e-01 -2.855634e-01 -7.719346e-02 -7.700895e-03 -5.980730e-02 -1.515420e-02 9.158267e-02 2.807084e-01 2.764757e-02 -1.986138e-02 1.645959e-01 8.744533e-02 -8.081870e-04 -4.847611e-02 9.213801e-02 9.046412e-02 -9.955398e-02 6.203068e-02 -3.513162e-04 -4.072106e-02 5.153281e-03 -2.443654e-02 -2.660726e-02 6.342389e-02 8.286674e-03 4.837168e-02 4.232438e-03 -2.834625e-02
2 9.893509e-01 2.932763e+00 -3.099826e+00 -1.202493e+00 1.238455e+00 -1.315036e+00 3.362529e-01 9.738041e-01 1.116067e+00 5.863315e-01 5.864577e-01 4.035116e-01 1.289553e-01 -1.204624e+00 2.910057e-01 -7.475176e-01 -5.410266e-02 -3.711187e-01 1.524946e-01 -1.250702e+00 -1.286674e-01 5.827496e-01 2.026246e-01 -1.282912e+00 9.264305e-01 1.488154e-01 5.652773e-01 1.087733e+00 7.343009e-02 5.774901e-02 4.375054e-01 3.122743e-01 6.010071e-02 1.296587e-01 -2.572737e-01 -1.395906e-01 -3.262032e-01 -1.163604e-02 -3.638281e-01 -1.517913e-01 5.835051e-01 -1.462373e-01 1.213192e-01 -5.898602e-01 2.170725e-01 -1.778393e-01 1.155444e-01 1.946027e-01 5.501898e-02 -1.687757e-01 1.718173e-01 -2.323375e-01 1.110968e-01 -2.042836e-01 2.080528e-01 -1.665559e-01 8.037359e-02 1.687882e-03 9.751574e-02 -9.319387e-03 -2.471465e-01 8.837124e-02 8.397319e-03 1.906758e-01 -1.690983e-02 -1.217402e-02 -6.038216e-02 -5.247626e-02 -5.187110e-02 4.389719e-02 -3.709834e-02 -3.469478e-02 -9.621139e-02 3.784206e-02 4.684795e-03 1.205709e-02 3.722282e-02 4.384842e-02 1.117903e-02 3.652342e-02 2.526290e-02 7.348264e-03 -4.366270e-02 4.134302e-03 7.934999e-03
3 1.072645e+00 1.576759e+01 -1.020941e-01 8.524708e-01 2.412502e+00 -1.632504e+00 -3.383457e-01 -7.221414e-01 -5.560061e-01 -6.454303e-01 -4.751525e-01 6.727957e-02 7.574240e-01 -9.693365e-01 3.920517e-02 -3.445214e-01 4.906068e-01 4.701043e-01 1.970129e-01 8.139356e-01 5.387205e-01 -1.385660e-01 -6.178404e-01 -3.059798e-02 6.062710e-01 2.332911e-01 -4.999620e-01 1.341314e+00 -4.747465e-01 -2.981111e-02 -2.087363e-01 -7.980185e-02 -2.221725e-02 -3.482330e-01 2.379624e-01 -1.439714e-01 2.487809e-01 3.875800e-02 -7.351913e-02 5.413185e-01 -1.770178e-01 -4.179888e-01 7.674142e-01 1.105911e-02 2.396599e-01 -3.134557e-02 -7.946108e-02 -9.363371e-02 -5.830567e-02 -1.095834e-01 7.314020e-02 5.528666e-02 -9.031609e-02 -2.007353e-01 -7.164372e-03 -5.552695e-02 -6.636085e-02 -1.310256e-01 4.357685e-02 1.870731e-01 1.456599e-01 -2.685734e-02 -3.687501e-02 -1.100804e-01 -1.738515e-02 -4.071044e-02 8.849842e-02 -1.197062e-01 6.876633e-02 -6.220722e-02 6.235941e-02 5.115119e-02 -2.057429e-02 -3.508247e-03 1.879692e-03 -2.379083e-02 7.133745e-02 6.681266e-03 1.651925e-02 1.515115e-02 -3.526751e-02 -1.705836e-02 2.521725e-02 -3.442978e-02 1.271834e-02
4 7.978645e+00 9.026001e+00 -4.997472e-01 -2.388801e+00 1.259859e+00 -3.636855e-01 1.977290e-01 -3.227549e-01 7.578140e-01 2.550344e-01 -1.202731e+00 -2.498788e-01 1.175274e+00 -3.375881e-01 -6.223602e-01 -1.025953e+00 -2.517795e-01 8.255665e-01 -9.792965e-01 -5.381066e-02 -3.578777e-01 -2.336674e-01 1.402954e-01 -2.338528e-01 3.958632e-01 -2.819330e-01 2.014956e-01 -1.732274e-01 -1.266856e+00 -3.122538e-02 1.716224e-01 1.695036e-01 3.573217e-01 1.860770e-01 -5.630676e-01 5.495943e-01 -4.197785e-01 -2.459481e-02 2.470844e-01 9.536687e-02 3.822509e-02 3.319395e-01 -4.616639e-01 5.093552e-01 -3.357493e-01 1.239914e-01 -1.224293e-01 -2.138847e-01 1.987493e-01 2.082738e-01 1.551520e-01 -3.050200e-02 -3.480164e-01 -8.335459e-02 6.295923e-02 4.837311e-02 -1.654727e-02 1.804937e-01 -6.861524e-02 -1.346660e-01 -5.148717e-02 -6.716831e-02 1.348217e-01 1.920182e-02 -1.263598e-01 4.608708e-02 6.513158e-02 7.831897e-02 -8.280696e-02 5.150305e-03 -6.704675e-02 1.013330e-01 -1.216952e-02 -3.770320e-03 -8.424898e-03 4.399216e-02 -2.813078e-03 -2.674627e-02 -4.248304e-02 -3.708627e-02 -2.931992e-02 -1.086454e-02 2.953559e-03 3.294600e-02 9.185189e-03
5 4.570138e+00 5.039671e+00 -2.731868e+00 1.216403e+00 1.131179e-02 -2.471646e+00 -5.630434e-01 1.411550e+00 4.448962e-01 1.960099e-01 5.446145e-01 -5.601516e-01 -1.272922e-01 3.919280e-01 6.527309e-01 -1.332236e-01 -1.388741e+00 -4.096793e-01 -7.156667e-01 7.968448e-01 -4.280705e-01 2.725303e-02 2.937305e-01 4.800977e-01 1.157028e-01 -5.818611e-02 1.407811e-01 4.240158e-01 4.047834e-02 1.911703e-01 9.864466e-02 -6.634577e-02 2.520600e-01 -2.087651e-01 1.361136e-01 3.053083e-01 -2.955150e-01 2.316182e-01 -2.196643e-01 -5.783276e-02 -3.495202e-01 -1.853755e-01 -2.195289e-01 2.109656e-01 -8.619140e-02 -9.092388e-02 6.559488e-01 1.357718e-01 -8.640405e-02 -3.995628e-02 -3.154743e-02 1.640868e-01 -1.480286e-01 -3.250323e-01 -3.521103e-02 1.441834e-01 -3.271858e-02 -1.324645e-02 -6.480702e-02 1.433966e-01 -3.313678e-04 1.735580e-01 -1.733739e-01 5.020942e-03 -1.026555e-02 2.572312e-01 1.194470e-01 4.442043e-02 -4.043597e-03 -1.205059e-01 1.434185e-02 -1.018491e-01 -3.585393e-02 1.061719e-02 -1.625019e-02 -4.496533e-02 1.434199e-02 9.473811e-03 -4.771773e-02 -7.974126e-04 2.016338e-02 1.214699e-02 1.195191e-02 3.476257e-02 2.659514e-03
6 1.749868e+00 -1.724434e-01 -2.088374e+00 -4.540555e+00 3.309916e-01 -1.020276e+00 2.609426e-01 -1.136173e+00 -9.939500e-01 -4.670416e-01 -9.637868e-01 7.498468e-02 -7.243892e-01 -2.025059e-01 1.417684e+00 -5.559854e-01 8.105277e-01 5.090623e-02 -1.063554e+00 4.321226e-01 -9.862498e-01 7.199055e-01 3.540910e-01 7.231991e-02 -3.020636e-02 4.630862e-01 -3.087824e-01 4.428369e-02 4.235416e-01 9.183165e-01 -9.229749e-03 -4.834432e-02 6.448143e-01 3.743482e-01 4.209670e-01 1.624971e-01 -2.317893e-01 -4.026308e-01 -3.769652e-02 2.519784e-01 -1.560569e-02 1.143766e-01 -5.196699e-02 1.465831e-01 -4.786485e-01 8.925267e-02 1.667075e-01 -1.461935e-02 2.206641e-01 -2.477232e-01 -1.552551e-01 2.882413e-01 1.469951e-01 2.675485e-01 -3.656308e-01 -9.858506e-02 6.944612e-02 -1.739447e-01 -1.266484e-01 -2.252207e-02 -8.599811e-02 4.952125e-02 -2.105349e-02 7.725236e-02 -1.913329e-01 -1.320880e-01 -6.224627e-02 -2.130791e-01 7.625145e-02 -2.090618e-02 -2.232728e-02 2.149100e-02 6.525358e-02 3.556179e-02 7.949993e-03 -4.949487e-02 2.021290e-02 -5.107619e-02 1.918847e-02 -2.481282e-02 1.808460e-02 -1.328586e-02 -4.883556e-02 -1.686848e-02 -1.079890e-02
7 8.985720e+00 6.953344e+00 -8.026377e-01 -8.078072e-01 1.106675e+00 -1.036088e+00 2.524833e-01 -1.108118e+00 6.841649e-01 7.453364e-01 5.230109e-01 -8.833195e-02 -6.702082e-01 6.506626e-02 -4.485744e-01 -6.120049e-01 1.026398e+00 5.486693e-03 5.894425e-01 5.160253e-01 1.465806e-01 4.898496e-01 -1.508839e-01 -5.325009e-01 -2.801972e-01 -2.195206e-01 2.777370e-01 -4.693224e-01 3.811665e-01 4.164560e-01 -8.341604e-01 -5.491301e-02 -5.167600e-02 -3.196767e-02 -1.709328e-01 3.255566e-01 2.009987e-02 -2.082631e-01 3.398768e-01 -2.170490e-01 -5.003720e-02 -2.813252e-01 -4.229403e-01 -2.227535e-01 3.040794e-01 -2.355359e-01 -3.801219e-01 -2.735020e-01 1.472129e-01 -1.481821e-01 -8.534519e-02 -2.547436e-01 -2.805050e-01 2.958125e-01 1.401642e-01 8.963896e-02 -2.003840e-02 -2.193245e-02 -1.537156e-01 2.760071e-01 8.087009e-02 -3.451984e-02 1.016200e-01 -6.609989e-03 -9.687320e-03 3.727685e-02 -3.987709e-03 -1.537501e-01 -6.183740e-02 4.281987e-02 -7.014681e-02 -8.109137e-02 1.706109e-02 7.813373e-02 -8.074655e-02 4.124345e-02 3.172940e-02 5.588276e-02 3.526403e-02 5.143236e-02 -4.157176e-02 -5.839259e-03 -6.308240e-03 1.355514e-02 3.898885e-03
8 3.954849e+00 2.684270e+00 -1.537747e+00 -2.843042e+00 6.305295e-01 2.307080e-01 -1.110319e+00 2.563698e-01 1.030428e+00 -7.964592e-01 1.206034e+00 5.784435e-01 5.867404e-01 1.618119e-02 -1.202358e+00 -3.697264e-01 -1.294642e-01 7.505942e-01 7.888366e-01 -3.496209e-01 2.783848e-01 -4.986012e-01 7.508245e-01 -4.869427e-01 2.770365e-01 1.392393e-01 2.549318e-02 -2.111374e-01 5.990845e-01 -3.312787e-01 4.383210e-01 -3.145246e-01 -1.025616e-01 1.462348e-01 3.727014e-01 -4.974876e-01 -2.550739e-02 7.275811e-03 2.171355e-01 1.527378e-02 9.321868e-02 -7.924012e-02 -3.386785e-01 2.776048e-01 1.357343e-01 1.318668e-01 -2.128383e-01 -9.253351e-02 9.830260e-02 -2.487496e-01 2.372802e-01 1.365778e-01 4.293603e-01 1.765090e-02 9.976526e-02 2.354458e-01 3.913915e-02 -2.428137e-01 2.381963e-02 1.691770e-01 -1.502123e-01 -1.115450e-01 -4.561603e-02 8.429561e-02 -1.322663e-01 -8.757591e-02 1.061473e-01 2.204606e-01 3.129813e-02 9.629653e-02 6.539160e-02 -4.487273e-02 5.359602e-02 -2.190923e-02 -5.297646e-02 -6.511391e-02 -4.474722e-02 -6.904844e-02 1.588805e-02 5.469038e-02 2.431474e-02 -4.355479e-03 -1.594947e-02 1.256769e-02 -7.522550e-03
9 5.727729e+00 1.437799e+00 -3.498615e+00 -3.242293e-01 -2.762125e-01 -8.130744e-01 -2.788622e+00 1.167603e+00 -8.921088e-01 1.779239e-01 -1.345167e-01 2.534709e-01 5.104997e-01 -5.655399e-01 -5.101121e-01 2.090587e-01 1.134870e+00 7.437532e-01 1.846245e-01 -4.630791e-01 4.052272e-01 4.651830e-01 2.169474e-01 -9.022339e-02 -9.736943e-01 6.257659e-01 -2.711403e-01 -3.367766e-03 2.904763e-01 -7.484715e-01 -3.385410e-01 1.588167e-01 1.009488e-01 9.928862e-02 -1.737825e-01 5.775373e-02 -3.786068e-01 5.017658e-01 7.961551e-01 6.214400e-02 3.284982e-01 1.374283e-01 -5.642973e-02 3.069389e-01 1.483927e-01 -7.224941e-02 2.871794e-01 8.999541e-02 2.402417e-01 2.084752e-01 -1.025583e-01 -3.445002e-01 -5.676198e-02 2.019718e-01 -2.891857e-01 2.235385e-02 -1.112347e-01 1.130841e-01 5.748733e-02 4.123133e-02 5.347140e-02 -1.416581e-01 -5.256214e-02 4.713248e-02 -3.686490e-02 -1.216714e-01 -1.306234e-01 1.991339e-02 7.044601e-02 -6.770697e-02 9.071922e-02 3.067981e-02 1.764689e-02 -6.010777e-02 7.568698e-02 -4.895882e-03 6.145739e-02 -9.913367e-03 -2.085646e-02 1.037054e-02 4.759793e-03 6.646190e-02 2.645699e-02 -2.173469e-02 5.314823e-03
10 8.849139e+00 1.532169e+00 -3.790255e+00 -1.655323e+00 8.870972e-01 -2.528336e-01 -1.692379e+00 -9.217268e-01 1.887235e+00 -1.559191e+00 -8.040394e-01 7.622981e-01 -6.163849e-01 1.165624e+00 -8.612621e-01 -6.081812e-02 -2.618092e-01 -6.888288e-01 -1.079343e+00 -1.453312e-01 -1.416222e-02 3.684083e-01 3.792513e-01 3.174306e-01 -4.293478e-01 4.066970e-01 2.192543e-01 -1.552641e-01 1.342653e-01 -4.919806e-01 -1.583966e-01 -1.400620e-01 -2.899412e-01 -7.344381e-02 7.414009e-02 -7.937735e-01 4.068247e-01 -1.374697e-01 2.966213e-01 -1.225337e-01 -6.762198e-02 -1.084258e-01 -3.053928e-01 -6.928663e-02 -8.155622e-02 -8.661602e-02 1.113070e-01 -1.862369e-01 -1.560705e-01 6.834034e-02 -8.007295e-02 -2.916293e-02 -5.053675e-03 -1.092009e-01 1.309818e-01 -3.113192e-01 -1.129404e-01 4.196157e-02 1.496343e-01 -1.433472e-01 5.014905e-02 2.977826e-01 -2.560663e-01 -3.431723e-02 -2.282434e-02 5.437224e-02 1.986078e-02 -1.028531e-01 2.423001e-02 1.167811e-01 -7.007752e-02 3.165303e-02 2.814373e-02 8.533900e-02 1.998098e-02 7.714519e-02 2.366122e-02 1.168084e-02 -1.744841e-02 -3.417341e-02 1.926750e-02 1.341690e-02 -4.500038e-03 3.351388e-03 2.409244e-02
11 7.218967e+00 3.738089e+00 -2.048188e+00 -9.620383e-01 -4.874271e-01 -1.956091e+00 5.247694e-01 -1.843444e+00 7.223175e-01 5.117645e-01 -3.831429e-01 5.535632e-02 -6.318235e-01 1.398199e+00 4.782602e-01 9.292427e-01 2.137116e-01 2.997021e-01 1.058951e+00 -4.073340e-01 4.281113e-01 1.067703e-01 -9.782205e-01 1.271739e-01 7.611042e-01 -5.094050e-01 -2.143400e-01 -8.705875e-01 -5.196015e-02 -1.669901e-01 2.879081e-01 -1.564422e-01 1.854455e-01 6.946904e-01 4.811689e-02 1.624629e-03 6.385042e-02 -4.266924e-01 1.270822e-01 -1.439870e-03 3.163570e-02 1.150915e-01 3.524979e-01 9.207333e-02 -2.770699e-01 -2.797316e-02 3.669382e-01 -3.265130e-01 -1.262002e-01 -1.851473e-01 3.675877e-01 9.194223e-02 -1.241512e-01 -1.564924e-01 -5.940530e-02 -3.375700e-01 3.527659e-02 3.816982e-02 2.281776e-01 4.646329e-02 -8.632253e-02 -3.819402e-01 -1.343274e-01 -1.499698e-01 2.664333e-02 1.228013e-01 -3.608931e-02 1.726991e-02 -2.849226e-02 -4.011895e-02 3.925274e-02 8.913841e-03 -7.106730e-02 -3.248488e-02 -1.780801e-02 9.327678e-03 -1.945679e-02 3.211453e-02 -2.695640e-03 -9.303062e-04 6.067771e-02 -4.363723e-03 7.865281e-03 -1.125393e-02 -2.242281e-02
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16 -2.876587e+00 4.624563e+00 -1.319854e+00 -5.773296e-02 -1.513377e+00 -7.081946e-01 -9.164904e-01 6.953521e-01 -5.263983e-01 1.068609e+00 -5.900005e-01 -1.021746e+00 -1.497227e+00 -3.551710e-01 -8.782380e-01 -1.557170e-01 1.081502e+00 3.367488e-01 -5.241482e-01 -7.339111e-01 2.672800e-01 -1.274290e-01 -1.202582e+00 5.080823e-01 -6.040525e-01 2.768544e-01 8.269856e-01 -4.926839e-01 -9.842308e-01 8.335615e-01 1.032304e-01 -1.335510e-01 -3.719953e-03 -6.096314e-01 -1.772976e-01 -6.544938e-02 4.654947e-01 -1.546226e-02 -2.198046e-01 -9.180775e-02 4.308437e-01 3.283348e-01 -6.585728e-02 -5.503151e-01 -2.541018e-01 3.014581e-03 -1.256376e-01 4.387327e-02 6.973364e-02 2.450200e-01 6.279170e-02 7.856053e-02 1.719898e-02 -1.159401e-01 5.072569e-02 4.981944e-02 3.015530e-01 -1.582878e-01 7.324810e-02 2.470530e-02 6.271256e-02 8.086772e-02 -8.219331e-03 2.505058e-02 6.159049e-02 3.798178e-02 -9.803996e-03 -4.241168e-02 6.519549e-02 1.720005e-02 6.265047e-02 9.630019e-02 -8.388824e-03 -3.073786e-03 4.263122e-02 -6.312509e-02 -6.130265e-02 -2.870672e-02 5.338569e-02 1.538988e-02 4.108825e-02 2.817914e-02 -1.996062e-02 7.956513e-03 5.513717e-03
17 1.807397e+00 7.431135e-01 -2.960812e+00 -2.383363e+00 -1.131887e+00 7.427038e-01 5.076210e-01 -1.219620e+00 6.458639e-01 1.061495e+00 -2.178230e-01 1.477566e+00 2.641421e-01 -6.294319e-01 -4.074926e-01 -1.531729e-01 -6.957179e-01 -1.212063e-01 2.097843e-01 2.487136e-01 -2.902857e-02 -1.407732e+00 3.043063e-02 -6.750592e-01 -5.150065e-01 2.032063e-02 3.222521e-02 -6.192746e-01 3.779770e-01 3.835615e-01 6.157316e-02 -1.154921e-01 5.078221e-01 -3.988045e-02 -1.836139e-02 7.347110e-02 3.007050e-01 -9.514341e-02 1.806001e-02 1.268356e-01 -3.579476e-01 -2.309245e-02 1.773340e-01 -3.867625e-02 5.820948e-01 -9.048549e-02 1.691147e-01 -2.136884e-01 -2.614897e-01 9.454919e-02 -2.541887e-01 9.103543e-02 1.214439e-01 -6.688887e-02 -3.585208e-03 1.284851e-01 2.246548e-01 -6.939108e-02 7.306497e-03 2.278977e-01 -1.828289e-01 2.152405e-01 -2.399037e-02 -1.595473e-01 -3.198269e-02 8.388531e-02 -2.378061e-01 -1.057284e-01 7.076153e-02 3.260010e-02 7.128914e-02 6.851861e-02 -8.572169e-02 -7.355815e-02 -5.246369e-02 -5.015918e-03 -2.007731e-02 2.186757e-02 -2.669342e-02 -5.506201e-02 -2.858150e-02 4.867480e-02 1.152506e-02 1.211414e-02 2.009405e-03
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