mpiBparser.cpp File Reference

#include <iostream>
#include <fstream>
#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 "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 <mpi.h>
#include "dockBMPI.h"
#include "mpiBparser.h"
#include "mainProcedure.h"

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Functions
void	saveStrList (std::string &fileName, std::vector< std::string > &strList)
void	saveGeoList (std::string &fileName, std::vector< std::vector< double > > &geoList)
int	mpiParser (int argc, char *argv[], std::string &recFile, std::string &fleFile, std::string &ligFile, std::vector< std::string > &ligList, std::vector< std::string > &recList, std::vector< std::string > &fleList, std::vector< std::vector< double > > &geoList, JobInputData &jobInput)

Function Documentation

void saveStrList	(	std::string &	fileName,
		std::vector< std::string > &	strList
	)

References tokenize().

Referenced by mpiParser().

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void saveGeoList	(	std::string &	fileName,
		std::vector< std::vector< double > > &	geoList
	)

References tokenize().

Referenced by mpiParser().

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int mpiParser	(	int	argc,
		char *	argv[],
		std::string &	recFile,
		std::string &	fleFile,
		std::string &	ligFile,
		std::vector< std::string > &	ligList,
		std::vector< std::string > &	recList,
		std::vector< std::string > &	fleList,
		std::vector< std::vector< double > > &	geoList,
		JobInputData &	jobInput
	)

References auto_seed(), JobInputData::cpu, JobInputData::energy_range, JobInputData::exhaustiveness, parse_error::file, internal_error::file, JobInputData::granularity, file_error::in, parse_error::line, internal_error::line, file_error::name, JobInputData::num_modes, JobInputData::randomize, parse_error::reason, saveGeoList(), saveStrList(), JobInputData::scoreCF, JobInputData::seed, and JobInputData::useScoreCF.

Referenced by main().

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