Reply To: a trouble during floppytail modeling

[Anonymous]

code is in src/core/scoring/hackelec/*

You activate it by giving a weight to “hack_elec”. I don’t know what weight to use; ideally one uses a whole other protocol (not released yet) to re-fit weights as the scorefunction changes.

If you look at FloppyTail.cc, line 171 or so:

//set up fullatom scorefunction
fullatom_scorefunction_ = ScoreFunctionFactory::create_score_function( STANDARD_WTS, SCORE12_PATCH );
if( pair_off ) fullatom_scorefunction_->set_weight( fa_pair, 0.0 ); //not for general use
TR << "Using fullatom scorefunction (STANDARD_WTS, SCORE12_PATCH), pair may be modifiedn"
<< *fullatom_scorefunction_;

after the if( pair_off) line, add a line:
fullatom_scorefunction->set_weight( hack_elec, PICK_A_WEIGHT );
and it should activate hack_elec. (of course put in a number for PICK_A_WEIGHT.)

Your logfile should start reporting hack_elec is on, just after the line “Using fullatom scorefunction…”.