message: preparation for flexres gradient only
diff: @@ -335,8 +335,14 @@ float CNNScorer::score(model& m, bool compute_gradient, float& affinity,
  if(compute_gradient || cnnopts.outputxyz) {
  mgrid->enableLigandGradients();
  - if(cnnopts.moving_receptor() || cnnopts.outputxyz || cnnopts.flexopt)
  - mgrid->enableReceptorGradients(); // rmeli: Enable computation of full receptor gradient
  + if(cnnopts.moving_receptor() || cnnopts.outputxyz){
  + mgrid->enableReceptorGradients();
  + }
  + else if(cnnopts.flexopt){
  + mgrid->enableReceptorGradients(); // rmeli: TODO flexres gradients only
  + }
  +
  +
  }
  m.clear_minus_forces();
  