ExternalEvaluator.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.

/// @file PoseEvaluator
/// @brief PoseEvaluator
/// @detailed
///
///
/// @author Oliver Lange
#ifdef USEMPI
#include <mpi.h> //keep this first
#endif


// Unit Headers
#include <protocols/simple_filters/ExternalEvaluator.hh>
#include <basic/options/option.hh>

// Package Headers

// Project Headers
#include <core/io/silent/SilentStruct.hh>
#include <core/pose/Pose.hh>

// ObjexxFCL Headers
#include <ObjexxFCL/string.functions.hh>

// Utility headers
#include <basic/Tracer.hh>
#include <utility/io/izstream.hh>
// AUTO-REMOVED #include <utility/io/ozstream.hh>
// AUTO-REMOVED #include <utility/io/util.hh>
#include <utility/file/file_sys_util.hh>
#include <numeric/random/random.hh>

// C++ headers
#include <cstdlib>
#include <string>
#include <vector>
#include <sys/stat.h>
#include <iostream>
// option key includes

#include <basic/options/keys/out.OptionKeys.gen.hh>

#include <utility/vector1.hh>



#ifdef  __native_client__ 
#define system(a) 1
#endif

// C++ headers

static basic::Tracer tr("protocols.simple_filter.ExternalEvaluator");

static numeric::random::RandomGenerator RG(5512489);  // <- Magic number, do not change it!

namespace protocols {
namespace simple_filters {

using namespace core;
using namespace std;


ExternalEvaluator::ExternalEvaluator( std::string tag, std::string command )
  : evaluation::SingleValuePoseEvaluator<core::Real>( tag ),
    command_( command )
{
// this probably shouldn't go on BOINC
#ifndef WIN32
#ifndef BOINC
#ifndef  __native_client__ 

  using namespace basic::options;
  if ( !option[ OptionKeys::out::path::scratch ].user() ) {
    tr.Warning << "******************************************************************************************************\n"
               << "                       no scratch dir defined  \n" << "   use -out:path:scratch \n"
               << "******************************************************************************************************\n" << endl;
    utility_exit_with_message(" define your scratch dir with -out:path:scratch " );
    scratch_dir_ = "/scratch/USERS/";
  } else {
    scratch_dir_ = option[ OptionKeys::out::path::scratch ]();
  }
  if ( !utility::file::file_exists( scratch_dir_.c_str() ) ) mkdir( scratch_dir_.c_str(), S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH );

  string const tmp_file_name ("_ExternalEvaluator_"+name( 1 ));

  string dir = "./";
  if ( option[ OptionKeys::out::file::silent ].user() ) {
    dir = option[ OptionKeys::out::file::silent ]();
  }

  //also use random number!

  string sub_work_dir;
  {// if processes write silent files to subdirectory ... get this path
    string dircmd( "echo `dirname "+dir+"` | sed s@/@_@g");
    FILE* get_dir = popen(dircmd.c_str(),"r");
    char buf[500];
    fgets(buf,500,get_dir);
    buf[strlen(buf)-1]='\0';
    sub_work_dir = string( buf )+"_"+tmp_file_name; //get rid of newline
    pclose( get_dir );
  }
  sub_work_dir = sub_work_dir+"_"+ ObjexxFCL::string_of( RG.random_range(0, 999999) );
  // set npes and rank based on whether we are using MPI or not
#ifdef USEMPI
  int rank_;
  MPI_Comm_rank( MPI_COMM_WORLD, ( int* )( &rank_ ) );
  sub_work_dir = "mpi_" + ObjexxFCL::string_of( rank_ ) + sub_work_dir;
#endif


  { // get our working path
    string dircmd( "pwd | sed s@/@_@g");
    FILE* get_dir = popen(dircmd.c_str(),"r");
    char buf[500];
    fgets(buf,500,get_dir);
    buf[strlen(buf)-1]='\0';
    string tmp_id = string( buf );
    work_dir_ = tmp_id.substr( max(0, (int)tmp_id.size()-40) );
    pclose( get_dir );
  }


  work_dir_ = scratch_dir_+work_dir_;
  tr.Info << "create scratch space... : " << work_dir_ << std::endl;
  if ( !utility::file::file_exists( work_dir_.c_str() ) ) mkdir(work_dir_.c_str(), S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH );
  work_dir_ = work_dir_+"/"+sub_work_dir;
  tr.Info << "create scratch space... : " << work_dir_ << std::endl;
  if ( !utility::file::file_exists( work_dir_.c_str() ) ) mkdir(work_dir_.c_str(), S_IRWXU | S_IRWXG | S_IROTH | S_IXOTH );
#endif
#endif
#endif
}


core::Real ExternalEvaluator::apply( core::pose::Pose& pose ) const {
  using namespace basic::options;

  if ( !applicable( pose ) ) return 99999;

  string const command_buf( "DIR="+work_dir_+"; cd $DIR; "+command_+"; cd -");

  string const pose_file_name( work_dir_+string("/__POSE.pdb") );
  string const result_file_name( work_dir_+string("/__RESULT") );
  std::ofstream pose_stream(pose_file_name.c_str() ); //make sure not the MPI FileBuf is used !
  if ( !pose_stream ) tr.Error << "can't write pose to file " << pose_file_name << std::endl;
  pose.dump_pdb( pose_stream, pose_file_name );
  pose_stream.close();
  tr.Info << "write pose : " << pose_file_name << endl;
  tr.Info << "execute command: "<< command_buf << endl;
  int ret(system(command_buf.c_str()));
  if(ret){
    tr.Warning << "Applying the external evaluator failed!" << endl;
  }

  //execl("/bin/bash","bash","-c",command_buf.c_str(), (char *)0);

  core::Real result;
  {
    utility::io::izstream result_file( result_file_name );
    result_file >> result;
  }
  std::string const delete_result_cmd( "rm -f "+work_dir_+"/__RESULT" );
  ret = system( delete_result_cmd.c_str() );
  if(ret){
    tr.Warning << "Deleting the file '" << work_dir_  << "/__RESULT' failed!" << endl;
  }

  tr.Debug << "obtained result: " << result << endl;
  return result;
}

ExternalEvaluator::~ExternalEvaluator() {
  std::string command = "rm -Rf "+work_dir_;
  int const ret(system(command.c_str()));
  if(ret){
    tr.Warning << "Deleting work directory '" << work_dir_ << "' failed!" << endl;
  }
  //clean up
}

// core::Real ExternalEvaluator::apply( core::pose::Pose& pose_in  ) const {
//  pose::Pose pose( pose_in );

//  runtime_assert( constraints_ );
//  pose.constraint_set( constraints_ );

//  ScoreFunction scfxn;
//  scfxn.set_weight( atom_pair_constraint, 1.0 );
//  return scfxn( pose );

// }


}
}