LSMS Class Reference

A small LSMS wrapper which is directly using some methods or calling them from LSMS lib files. More...

#include <LSMS.h>

List of all members.

Public Member Functions
int	calcMC (mMesh &mSurface, vector< Atom > &atomList, INI &ini, string mode="protein")
Private Member Functions
void	init (vector< Triangle > &result, lGrid &grid)
double	centerMolecule (Molecule mol, int gridSize)

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Detailed Description

A small LSMS wrapper which is directly using some methods or calling them from LSMS lib files.

This class is used by mFES to compute the molecular surface (solvent-excluded surface), the ion exclusion layer and the cavity regions in the protein by calling this method many times depending on the ion concetration or the problem description which has to be solved.

Author:

Ilkay Sakalli

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Member Function Documentation

int LSMS::calcMC	(	mMesh &	mSurface,
		vector< Atom > &	atomList,
		INI &	ini,
		string	mode = "protein"
	)		[inline]

double LSMS::centerMolecule	(	Molecule	mol,
		int	gridSize
	)		[inline, private]

void LSMS::init	(	vector< Triangle > &	result,
		lGrid &	grid
	)		[inline, private]

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

• LSMS.h