mfes.cpp File Reference

Main file to start mFES computations. More...

#include <boost/property_tree/ptree.hpp>
#include <boost/property_tree/ini_parser.hpp>
#include <boost/program_options.hpp>
#include <boost/filesystem.hpp>
#include <boost/algorithm/string.hpp>
#include <boost/timer.hpp>
#include <boost/date_time/posix_time/posix_time.hpp>
#include <boost/date_time/gregorian/gregorian.hpp>
#include <iostream>
#include <vector>
#include <string>
#include <cstdlib>
#include <cstdio>
#include "lib/Defs.h"
#include "lib/PQR.h"

Functions
void	calcModelVolume (vector< PQR > &pqrList, INI &ini)
void	calcDeltaG (vector< PQR > &pqrList, INI &ini)
void	calcpKa (vector< PQR > &pqrList, boost::property_tree::ptree &ini)
void	checkBoundary (INI &ini)
void	cleanFiles (INI &ini)
int	main (int argc, char *argv[])

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Detailed Description

Main file to start mFES computations.

mFES is reading in config file and setting up modes (potential energy computation or pKA computations). Molecular volume models are computed as well as the linear Poisson-Boltzmann equation is calculated.

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Function Documentation

void calcDeltaG	(	vector< PQR > &	pqrList,
		INI &	ini
	)

void calcModelVolume	(	vector< PQR > &	pqrList,
		INI &	ini
	)

void calcpKa	(	vector< PQR > &	pqrList,
		boost::property_tree::ptree &	ini
	)

jobName is a unique identifier for current computation.

void checkBoundary

(

INI &

ini

)

Precomputed boundary file (surface volume generated with NETGEN).

void cleanFiles

(

INI &

ini

)

fileList contains all temporary files which has been generated by mFES. They should be cleaned before restarting. Reusage of STL and VOL files is possible.

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

Boost timer. Todo: Does not work for parallel execution.