PcsGridSearchParameter.cc

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// -*- mode:c++;tab-width:2;indent-tabs-mode:t;show-trailing-whitespace:t;rm-trailing-spaces:t -*-
// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
// (c) This file is part of the Rosetta software suite and is made available under license.
// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
// (c) addressed to University of Washington UW TechTransfer, email: license@u.washington.edu.

 //////////////////////////////////////////////
 /// @begin
 ///
 /// @file protocols/scoring/methods/pcs2/PcsGridSearchParameter.cc
 ///
 /// @brief
 ///
 /// @detailed
 ///
 /// @param
 ///
 /// @return
 ///
 /// @remarks
 ///
 /// @references
 ///
 /// @authorsv Christophe Schmitz
 ///
 /// @last_modified February 2010
 ////////////////////////////////////////////////


// Unit Headers
#include <protocols/scoring/methods/pcs2/PcsGridSearchParameter.hh>

// Package Headers

// Project Headers
#include <basic/Tracer.hh>

// Utility headers
#include <utility/exit.hh>

// ObjexxFCL Headers

// C++ headers
#include <iostream>

#include <utility/vector1.hh>


static basic::Tracer TR_PcsGridSearchParameter("protocols.scoring.methods.pcs.PcsGridSearchParameter");


namespace protocols {
namespace scoring {
namespace methods {
namespace pcs2 {

using namespace protocols;

PcsGridSearchParameter::~PcsGridSearchParameter(){
}

PcsGridSearchParameter &
PcsGridSearchParameter::operator=(PcsGridSearchParameter const & other){
  if ( this != &other ) {
    include_only_start_stage1_ = other.include_only_start_stage1_;
    include_only_start_stage2_ = other.include_only_start_stage2_;
    include_only_start_stage3_ = other.include_only_start_stage3_;
    include_only_start_stage4_ = other.include_only_start_stage4_;

    include_only_end_stage1_ = other.include_only_end_stage1_;
    include_only_end_stage2_ = other.include_only_end_stage2_;
    include_only_end_stage3_ = other.include_only_end_stage3_;
    include_only_end_stage4_ = other.include_only_end_stage4_;

    n_trial_min_stage1_ = other.n_trial_min_stage1_;
    n_trial_min_stage2_ = other.n_trial_min_stage2_;
    n_trial_min_stage3_ = other.n_trial_min_stage3_;
    n_trial_min_stage4_ = other.n_trial_min_stage4_;

    pcs_weight_stage1_ = other.pcs_weight_stage1_;
    pcs_weight_stage2_ = other.pcs_weight_stage2_;
    pcs_weight_stage3_ = other.pcs_weight_stage3_;
    pcs_weight_stage4_ = other.pcs_weight_stage4_;

    individual_scale_stage1_ = other.individual_scale_stage1_;
    individual_scale_stage2_ = other.individual_scale_stage2_;
    individual_scale_stage3_ = other.individual_scale_stage3_;
    individual_scale_stage4_ = other.individual_scale_stage4_;

    filenames_ = other.filenames_;
    individual_weights_ = other.individual_weights_;

  }
  return *this;
}


PcsGridSearchParameter::PcsGridSearchParameter(PcsGridSearchParameter const & other){

  include_only_start_stage1_ = other.include_only_start_stage1_;
  include_only_start_stage2_ = other.include_only_start_stage2_;
  include_only_start_stage3_ = other.include_only_start_stage3_;
  include_only_start_stage4_ = other.include_only_start_stage4_;

  include_only_end_stage1_ = other.include_only_end_stage1_;
  include_only_end_stage2_ = other.include_only_end_stage2_;
  include_only_end_stage3_ = other.include_only_end_stage3_;
  include_only_end_stage4_ = other.include_only_end_stage4_;

  n_trial_min_stage1_ = other.n_trial_min_stage1_;
  n_trial_min_stage2_ = other.n_trial_min_stage2_;
  n_trial_min_stage3_ = other.n_trial_min_stage3_;
  n_trial_min_stage4_ = other.n_trial_min_stage4_;

  pcs_weight_stage1_ = other.pcs_weight_stage1_;
  pcs_weight_stage2_ = other.pcs_weight_stage2_;
  pcs_weight_stage3_ = other.pcs_weight_stage3_;
  pcs_weight_stage4_ = other.pcs_weight_stage4_;

  individual_scale_stage1_ = other.individual_scale_stage1_;
  individual_scale_stage2_ = other.individual_scale_stage2_;
  individual_scale_stage3_ = other.individual_scale_stage3_;
  individual_scale_stage4_ = other.individual_scale_stage4_;


  filenames_ = other.filenames_;
  individual_weights_ = other.individual_weights_;
}


PcsGridSearchParameter::PcsGridSearchParameter(){

  include_only_start_stage1_ = 0;
  include_only_start_stage2_ = 0;
  include_only_start_stage3_ = 0;
  include_only_start_stage4_ = 0;

  include_only_end_stage1_ = 0;
  include_only_end_stage2_ = 0;
  include_only_end_stage3_ = 0;
  include_only_end_stage4_ = 0;

  n_trial_min_stage1_ = 0;
  n_trial_min_stage2_ = 0;
  n_trial_min_stage3_ = 0;
  n_trial_min_stage4_ = 0;

  pcs_weight_stage1_ = 1.0;
  pcs_weight_stage2_ = 1.0;
  pcs_weight_stage3_ = 1.0;
  pcs_weight_stage4_ = 1.0;

  individual_scale_stage1_ = -1.0;
  individual_scale_stage2_ = -1.0;
  individual_scale_stage3_ = -1.0;
  individual_scale_stage4_ = -1.0;

}


std::ostream &
operator << ( std::ostream& out, const PcsGridSearchParameter &me ){
  out << "pcs_weight_stage[1->4] " <<
    me.pcs_weight_stage1_ << " " <<
    me.pcs_weight_stage2_ << " " <<
    me.pcs_weight_stage3_ << " " <<
    me.pcs_weight_stage4_ << " " <<std::endl;

  out << "include_only_start_stage[1->4] " <<
    me.include_only_start_stage1_ << " " <<
    me.include_only_start_stage2_ << " " <<
    me.include_only_start_stage3_ << " " <<
    me.include_only_start_stage4_ << " " <<std::endl;

  out << "include_only_end_stage[1->4] " <<
    me.include_only_end_stage1_ << " " <<
    me.include_only_end_stage2_ << " " <<
    me.include_only_end_stage3_ << " " <<
    me.include_only_end_stage4_ << " " <<std::endl;

  out << "n_trial_min_stage[1->4] " <<
    me.n_trial_min_stage1_ << " " <<
    me.n_trial_min_stage2_ << " " <<
    me.n_trial_min_stage3_ << " " <<
    me.n_trial_min_stage4_ << " " <<std::endl;

  out << "individual_scale[1->4] " <<
    me.individual_scale_stage1_<< " " <<
    me.individual_scale_stage2_<< " " <<
    me.individual_scale_stage3_<< " " <<
    me.individual_scale_stage4_<< " " <<std::endl;

  out <<"filenames / individual_weights" << std::endl;
  core::Size i;
  for(i = 1; i <= me.filenames_.size(); ++i){
    out <<"   "<< me.filenames_[i] << " " << me.individual_weights_[i]  << std::endl;
  }

  return out;
}

void
output_error_message(core::Size id){
  std::cerr << "In the definition of the grid search parameters for the PseudocontactShift, you should ensure that for all stages:" << std::endl;
  std::cerr << "1. the PCS_WEIGHT is positif" << std::endl;
  std::cerr << "2. the weight of each lanthanide is positif" << std::endl;
  std::cerr << "3. If the INCLUDE_ONLY tag is used: 0 < residue_start < residue_end" << std::endl;
  std::cerr << "4. If the INDIVIDUAL_SCALE tag is used: its value must be positive" << std::endl;
  std::cerr << "Looks like the problem is " << id << std::endl;
  utility_exit_with_message("Please, review your PseudocontactShift parameter file and correct it");
}

bool
valide_include_only_stage(core::Size start, core::Size end){
  if((start == 0) && (end == 0)){
    return true;
  }
  if (start == 0 ){
    return false;
  }
  if(start >= end){
    return false;
  }
  return true;
}

void
PcsGridSearchParameter::control_grid_param(){

  core::Size i;
  if(
     (pcs_weight_stage1_ < 0)||
     (pcs_weight_stage2_ < 0)||
     (pcs_weight_stage3_ < 0)||
     (pcs_weight_stage4_ < 0)
     ){
    output_error_message(1);
  }
  if(valide_include_only_stage(include_only_start_stage1_, include_only_end_stage1_) == false){
    output_error_message(3);
  }
  if(valide_include_only_stage(include_only_start_stage2_, include_only_end_stage2_) == false){
    output_error_message(3);
  }
  if(valide_include_only_stage(include_only_start_stage3_, include_only_end_stage3_) == false){
    output_error_message(3);
  }
  if(valide_include_only_stage(include_only_start_stage4_, include_only_end_stage4_) == false){
    output_error_message(3);
  }
  if(
     (individual_scale_stage1_ < 0) ||
     (individual_scale_stage2_ < 0) ||
     (individual_scale_stage3_ < 0) ||
     (individual_scale_stage4_ < 0)
     ){
    if(
       (individual_scale_stage1_ != -1.0) &&
       (individual_scale_stage2_ != -1.0) &&
       (individual_scale_stage3_ != -1.0) &&
       (individual_scale_stage4_ != -1.0)
       ){
      output_error_message(4);
    }
  }

  for(i = 1; i <= individual_weights_.size(); i++){
    if(individual_weights_[i] < 0 ){
      output_error_message(2);
    }
  }

}

}//namespace pcs2
}//namespace methods
}//namespace scoring
}//namespace protocols