ans = yes removing generate directory reading filename: ./final_K27_hacked.pdb num_atoms = 2459 >>> found 1 model(s) or frame(s) finished reading frame = 1 first_last_resid = [1, 152] gnuplot> set terminal aqua gnuplot> clear gnuplot> set title "Rg Results" gnuplot> set xlabel "Structure Number" gnuplot> set ylabel "Rg (Angstrom^2)" flexible_resiudes = [72, 73, 74, 75, 76] molecule_type = protein getting rotation indices for molecule .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpQ3_pyw.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpmojYpi.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .Warning: empty x range [0:0], adjusting to [-1:1] Warning: empty y range [16.5186:16.5186], adjusting to [16.3534:16.6838] gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpbG1N5e.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpg5FPzS.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpRJAYma.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpqvCJn4.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpt32Os2.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpiuZJ_f.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpw5oImb.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpQr_wAp.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpDzJ18W.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpJveGVM.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpULVppB.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpoDFbml.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpHiqGfX.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmp8Yskq2.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmp0FWYwc.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpmcyAEt.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" .gnuplot> plot "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpbZCuD8.gnuplot/fifo" using 1:2 w p ps 4 title "all Rg", "/var/folders/od/odxnua9hHp8Q6TpWLbVv+k+++TI/-Tmp-/tmpj4uPGa.gnuplot/fifo" using 1:2 w lp pt 5 ps 2 title "accepted" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . COMPLETED 300 of 30000 : 1.0 % done 186 configurations accepted out of 300 62.0 % . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . COMPLETED 600 of 30000 : 2.0 % done 389 configurations accepted out of 600 64.8333333333 % . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . . . . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 0 . . . . . . . . . . . reloading coordinates from a previously accepted structure calling read dcd header done with read dcd header calling read_dcdstep back from read_dcdstep result = 1 ./Applications/SASSIE.app/Contents/Resources/sassie/sassie/simulate/monte_carlo/monomer/dihedral_rotate.py:147: RuntimeWarning: invalid value encountered in divide . bug in check_angle(5) angle_value = nan trial_theta = -26.3873623659 sum_theta = nan Process Process-7: Traceback (most recent call last): File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/multiprocessing.process", line 258, in _bootstrap File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/multiprocessing.process", line 114, in run File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/sassie.simulate.monte_carlo.monomer.dihedral_monte_carlo", line 387, in dihedralgenerate File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/sassie.simulate.monte_carlo.monomer.step", line 141, in chooser File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/sassie.simulate.monte_carlo.monomer.step", line 166, in find_angle File "/Users/Hailiang/work/svn1/sassie_1.0/trunk/testing/build/sassie_gui/out00-PYZ.pyz/sassie.simulate.monte_carlo.monomer.step", line 213, in check_angle ZeroDivisionError: integer division or modulo by zero Back in GUI: Done