Details of MaxLik refinement
Calling alabaster 1 9 11 Calling optimiser: i var_all var_fixed constraint 1 16.64369 0.00000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 2 2.73990 0.00000 0.0 1.0 0.0 0.0 0.0 0.0 0.0 3 1.00000 1.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 0.87236 0.00000 0.0 0.0 1.0 0.0 0.0 0.0 0.0 7 34.81821 0.00000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 8 26.53870 0.00000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 9 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 -17.78553 0.00000 0.0 0.0 0.0 0.0 0.0 1.0 0.0 11 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 12 4.91572 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 1.0 13 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 14 0.00000 0.00000 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15 12.86981 0.00000 0.0 0.0 0.0 0.0 0.0 -1.0 -1.0 var_free: 16.64369 2.73990 0.87236 34.81821 26.53870 -17.78553 4.91572 value: 4.08051849926139 0.125000000000000 0.537198591916260 f,g S 4.08051850 0.53719859 f,g F 3.81870031 0.53719859 D1, D2, P, A, A/P, sn, gs, a, d : 1.74854E-01 3.67900E-02 2.11644E-01 2.61818E-01 1.23707E+00 1.07578E+00 -1.74854E-01 4.00000E+00 1.25000E-01 f,g G 3.81870031 0.26218415 f,g F 3.55091246 0.26218415 D1, D2, P, A, A/P, sn, gs, a, d : 3.42812E-01 -6.06390E-02 2.82173E-01 2.67788E-01 9.49021E-01 2.18462E+00 -3.42812E-01 2.28468E+00 5.00000E-01 f,g G 3.55091246 0.15160039 f,g F 3.22428843 0.15160039 D1, D2, P, A, A/P, sn, gs, a, d : 7.98255E-01 -2.96351E-01 5.01905E-01 3.26624E-01 6.50769E-01 1.49501E+01 -7.98255E-01 8.46271E-01 2.00000E+00 f,g G 3.22428843 0.05113254 f,g F 16.65236909 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 8.22875E-02 -2.04125E-02 6.18750E-02 -1.34281E+01 -2.17019E+02 4.53097E+01 -8.22875E-02 2.50000E-01 8.00000E+00 f,g F 16.67499250 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 8.25600E-02 -2.02514E-02 6.23086E-02 -1.34507E+01 -2.15872E+02 4.52979E+01 -8.25600E-02 2.50000E-01 4.00000E+00 f,g F**************** 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 2.78153E-02 6.58839E-03 3.44037E-02 -2.27441E+07 -6.61095E+08 1.10306E+02 -2.78153E-02 2.50000E-01 2.00000E+00 f,g F**************** 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 2.78153E-02 6.58839E-03 3.44037E-02 -2.27441E+07 -6.61095E+08 1.10306E+02 -2.78153E-02 2.50000E-01 1.00000E+00 OPTIMIZER: Predicting identical change: recomputing... D1, D2, P, A, A/P, sn, gs, a, d : 2.71881E-02 5.91931E-03 3.31074E-02 -2.27441E+07 -6.86981E+08 1.08785E+02 -2.71881E-02 2.50000E-01 5.00000E-01 f,g F**************** 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 2.71881E-02 5.91931E-03 3.31074E-02 -2.29649E+07 -6.93650E+08 1.08785E+02 -2.71881E-02 2.50000E-01 2.50000E-01 f,g F**************** 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 2.71881E-02 5.91931E-03 3.31074E-02 -2.29649E+07 -6.93650E+08 1.08785E+02 -2.71881E-02 2.50000E-01 1.25000E-01 f,g F**************** 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 2.71881E-02 5.91931E-03 3.31074E-02 -2.29649E+07 -6.93650E+08 1.08785E+02 -2.71881E-02 2.50000E-01 6.25000E-02 f,g F 3.47865972 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 3.82643E-02 2.66922E-03 4.09335E-02 -2.54371E-01 -6.21426E+00 5.84980E+01 -3.82643E-02 2.50000E-01 3.12500E-02 f,g F 3.21210643 0.05113254 D1, D2, P, A, A/P, sn, gs, a, d : 1.92629E-02 6.65792E-04 1.99287E-02 1.21820E-02 6.11280E-01 2.92490E+01 -1.92629E-02 1.36020E+00 1.56250E-02 f,g G 3.21210643 0.01146719 f,g F 3.20213459 0.01146719 D1, D2, P, A, A/P, sn, gs, a, d : 1.19823E-02 -1.99685E-03 9.98550E-03 9.97184E-03 9.98632E-01 2.79749E+01 -1.19823E-02 2.97993E+00 6.25000E-02 f,g G 3.20213459 0.00808731 f,g F 3.19016675 0.00808731 D1, D2, P, A, A/P, sn, gs, a, d : 2.02359E-02 -1.01179E-02 1.01179E-02 1.19678E-02 1.18283E+00 8.86132E+00 -2.02359E-02 1.22374E+00 2.50000E-01 f,g G 3.19016675 0.00186037 f,g F 3.18863994 0.00186037 D1, D2, P, A, A/P, sn, gs, a, d : 2.76894E-03 -1.38447E-03 1.38447E-03 1.52682E-03 1.10282E+00 4.19512E+00 -2.76894E-03 1.11460E+00 1.00000E+00 f,g G 3.18863994 0.00043023 f,g F 3.18859424 0.00043023 D1, D2, P, A, A/P, sn, gs, a, d : 8.93059E-05 -4.46529E-05 4.46529E-05 4.57021E-05 1.02350E+00 7.82049E-01 -8.93059E-05 1.02406E+00 4.00000E+00 f,g G 3.18859424 0.00001516 f,g F 3.18859418 0.00001516 D1, D2, P, A, A/P, sn, gs, a, d : 1.19627E-07 -5.98134E-08 5.98134E-08 5.98679E-08 1.00091E+00 4.67312E-02 -1.19627E-07 1.00091E+00 4.00000E+00 f,g G 3.18859418 0.00000002 f,g F 3.18859418 0.00000002 D1, D2, P, A, A/P, sn, gs, a, d : 2.26753E-13 -1.13377E-13 1.13377E-13 1.13687E-13 1.00274E+00 5.43444E-05 -2.26753E-13 1.00274E+00 4.00000E+00 CONVERGENCE: FRTOL TEST SATISFIED value: 3.18859417708054 nfev, nfghev: 18 10 Final value: 3.188594 After optimisation: 1 1.00000E-04 1.82631E+01 9.99900E+03 8.63208E-10 2 0.00000E+00 1.91396E+01 9.99000E+02 -1.27276E-08 3 1.00000E-04 1.11296E+00 9.99000E+02 2.14134E-08 4 0.00000E+00 3.69223E+01 9.99000E+02 2.45015E-10 5 0.00000E+00 1.31163E+01 9.99000E+02 -6.25071E-11 6 -9.99000E+02 -1.85994E+01 9.99000E+02 2.81419E-11 7 -9.99000E+02 5.75328E+00 9.99000E+02 6.15160E-11 nvar, nfree, nbind: 7 7 0 Final model : 3.188594 4.18E-14 3 1 Laue 18.26308 1 0.00010 9999.00000 1 1 K_over T 16.64369 0.06371 19.13965 1 0.00000 999.00000 2 2 B_frag_imp T 2.73990 0.27939 1.00000 -1 0.00010 999.00000 3 K_rand F 1.00000 0.00000 0.00000 -1 -999.00000 999.00000 4 B_rand F 0.00000 0.00000 1.0 -1 1.0 1.0 0 K_rand_imp F 0.00000 -1 0.00000 999.00000 5 B_rand_imp F 0.00000 0.00000 1.11296 1 0.00010 999.00000 6 3 K_solv T 0.87236 0.02286 36.92234 1 0.00000 999.00000 7 4 B_solv T 34.81821 5.28225 1.0 -1 1.0 1.0 0 K_solv_imp F 13.11631 1 0.00000 999.00000 8 5 B_solv_imp T 26.53870 3.61753 0.00000 -1 -999.00000 999.00000 9 B_over F 0.00000 0.00000 -18.59937 1 -999.00000 999.00000 10 6 B11_over T -17.78553 0.31546 0.00000 -1 -999.00000 999.00000 11 B12_over F 0.00000 0.00000 5.75328 1 -999.00000 999.00000 12 7 B22_over T 4.91572 0.30997 0.00000 -1 -999.00000 999.00000 13 B13_over F 0.00000 0.00000 0.00000 -1 -999.00000 999.00000 14 B23_over F 0.00000 0.00000 12.84609 -1 -999.00000 999.00000 15 B33_over F 12.86981 0.00000