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ProzacR / VR_score

scoring function implemented with Perl
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execution time #1

Open ProzacR opened 11 years ago

ProzacR commented 11 years ago

$ time ./VRscore.pl 2HOC.mol2 ligH.mol2 .... calculating d....................................OK ... real 0m6.452s user 0m6.436s sys 0m0.012s

ProzacR commented 11 years ago

after: speed imrove by skipping 1% revelant calculations: real 0m2.904s user 0m2.892s sys 0m0.008s

ProzacR commented 11 years ago

Now: $ dprofpp tmon.out Total Elapsed Time = 1.177540 Seconds User+System Time = 1.307540 Seconds Exclusive Times %Time ExclSec CumulS #Calls sec/call Csec/c Name 43.5 0.569 1.278 1 0.5688 1.2777 main::score 32.8 0.429 0.429 20761 0.0000 0.0000 get_atom_parameter::get_atom_parameter 21.4 0.280 0.280 140386 0.0000 0.0000 main::distance_sqared 4.59 0.060 0.060 2 0.0300 0.0300 read_mol2::read_mol2 0.76 0.010 0.010 5 0.0020 0.0020 main::BEGIN

ProzacR commented 11 years ago

Now: $ time ./VRscore.pl 2HOC.mol2 ligH.mol2 reading protein... readling ligand... hydrogen2 -1.6686467505812 Gauss1 -1.53708799309496 Hydrophobic -5.58761463561539 Gauss2 -3.96270032387629 Electrostatic 0.0900555267316281 Repulsion 4.65034849606633 Combined -9.72773241710163 hydrogen1 -1.71208673673175

real 0m0.628s user 0m0.616s sys 0m0.008s