PQR.h File Reference

PQR model, energy and pKA computation management. Helper methods. More...

#include <solve.hpp>
#include <iostream>
#include <string>
#include <vector>
#include <sstream>
#include <set>
#include "Atom.h"
#include "Charge.h"
#include "Residue.h"
#include "Model.h"
#include "ST.h"
#include "tCycle.h"
#include "PDE.h"

Go to the source code of this file.

Classes
class	PQR
	PQR class model to handle proteins (atoms and titratable groups). More...
Namespaces
namespace	netgen
	namespace defined for NETGEN
Typedefs
typedef boost::property_tree::ptree	INI
	Using INI files with the boost library (property_tree)
Functions
ngsolve::MyMPI	mympi (0, argv)
Variables
int	netgen::h_argc = 0
char **	netgen::h_argv = NULL
char **	argv

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Detailed Description

PQR model, energy and pKA computation management. Helper methods.

PQR file (karlsberg style) is read in. Parsing atoms. Organizing into vector<Atom> atomList, vector<Residue> residueList and vector<Residue> titGroupList. Managing volume model generation. Managing potential energy or pKA computations.

Authors:

Ilkay Sakalli

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Typedef Documentation

typedef boost::property_tree::ptree INI

Using INI files with the boost library (property_tree)

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Function Documentation

ngsolve::MyMPI mympi	(	0	,
		argv
	)

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Variable Documentation

char** argv