vinaBMPI.cpp File Reference

#include <iostream>
#include <fstream>
#include <string>
#include <sstream>
#include <exception>
#include <stack>
#include <vector>
#include <cmath>
#include <boost/program_options.hpp>
#include <boost/filesystem/fstream.hpp>
#include <boost/filesystem/exception.hpp>
#include <boost/filesystem/convenience.hpp>
#include <boost/thread/thread.hpp>
#include <boost/timer.hpp>
#include <boost/mpi.hpp>
#include <boost/mpi/environment.hpp>
#include <boost/mpi/communicator.hpp>
#include "parse_pdbqt.h"
#include "parallel_mc.h"
#include "file.h"
#include "cache.h"
#include "non_cache.h"
#include "naive_non_cache.h"
#include "parse_error.h"
#include "everything.h"
#include "weighted_terms.h"
#include "current_weights.h"
#include "quasi_newton.h"
#include "gzstream.h"
#include "coords.h"
#include "tokenize.h"
#include "dockBMPI.h"
#include "mpiBparser.h"
#include "mpiparser.h"

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Functions
void	geometry (JobInputData &jobInput, std::vector< double > &geo)
double	getTopScore (std::string &log)
int	main (int argc, char *argv[])

Function Documentation

void geometry ( JobInputData &  jobInput, std::vector< double > &  geo  )

inline

References JobInputData::begin, JobInputData::end, JobInputData::granularity, and JobInputData::n.

Referenced by main().

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double getTopScore

(

std::string &

log

)

References tokenize().

Referenced by main().

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int main	(	int	argc,
		char *	argv[]
	)

References gzstreambase::close(), JobInputData::cpu, dockjob(), JobInputData::fleBuffer, JobInputData::flexible, geometry(), getTopScore(), JobInputData::ligBuffer, JobInputData::ligFile, JobOutData::log, mpiParser(), ogzstream::open(), JobOutData::poses, JobInputData::randomize, JobInputData::recBuffer, JobInputData::scoreCF, JobInputData::seed, and JobInputData::useScoreCF.

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