PDE Class Reference

This class holds the information to generate PDE files which can are used to compute potential energies. More...

#include <PDE.h>

List of all members.

Public Member Functions
	PDE ()
void	writeEnergy (string fileName, INI &ini)
void	writeCycle0 (vector< Residue > titGroupList, INI &ini)
void	writeCycle1 (string molecule, vector< Residue > titGroupList, INI &ini)

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Detailed Description

This class holds the information to generate PDE files which can are used to compute potential energies.

Potential energies are computed using PDE files. These input files are written for NETGEN to use its interface to solve the linear Poisson-Boltzmann equation via NGSolve library and other libraries provided by mFES.

Author:

Ilkay Sakalli

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Constructor & Destructor Documentation

PDE::PDE

(

)

[inline]

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Member Function Documentation

void PDE::writeCycle0	(	vector< Residue >	titGroupList,
		INI &	ini
	)		[inline]

void PDE::writeCycle1	(	string	molecule,
		vector< Residue >	titGroupList,
		INI &	ini
	)		[inline]

void PDE::writeEnergy	(	string	fileName,
		INI &	ini
	)		[inline]

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The documentation for this class was generated from the following files:

• PDE.h
• pde.cpp