core::scoring::APBSResult Class Reference

#include <APBSWrapper.hh>

Inheritance diagram for core::scoring::APBSResult:

Public Member Functions
	APBSResult (int nsims, int natoms, int const grid_dimes[3], int calcforce, int calcenergy, int write_pot, int write_charge, int write_smol, int write_kappa, int write_diel, int write_atompot)
	~APBSResult () override

Public Attributes
std::vector< core::Real >	esEnergy
std::vector< core::Real >	npEnergy
std::vector< core::Real >	dx
std::vector< core::Real >	dy
std::vector< core::Real >	dz
std::vector< core::Real >	qfx
std::vector< core::Real >	qfy
std::vector< core::Real >	qfz
std::vector< core::Real >	ibx
std::vector< core::Real >	iby
std::vector< core::Real >	ibz
std::vector< core::Real >	npx
std::vector< core::Real >	npy
std::vector< core::Real >	npz
std::vector< core::Real >	dbx
std::vector< core::Real >	dby
std::vector< core::Real >	dbz
int	nwrites
core::Real	grid_meta [13]
std::vector< std::vector < core::Real > >	grid_data

Detailed Description

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APBSResult

Constructor & Destructor Documentation

core::scoring::APBSResult::APBSResult	(	int	nsims,
		int	natoms,
		int const	grid_dimes[3],
		int	calcforce,
		int	calcenergy,
		int	write_pot,
		int	write_charge,
		int	write_smol,
		int	write_kappa,
		int	write_diel,
		int	write_atompot
	)

References dbx, dx, dy, dz, grid_data, grid_meta, ibx, npx, nwrites, qfx, qfy, and qfz.

core::scoring::APBSResult::~APBSResult ( )

overridedefault

Member Data Documentation

std::vector<core::Real> core::scoring::APBSResult::dbx

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::dby

std::vector<core::Real> core::scoring::APBSResult::dbz

std::vector<core::Real> core::scoring::APBSResult::dx

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::dy

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::dz

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::esEnergy

std::vector< std::vector<core::Real> > core::scoring::APBSResult::grid_data

Referenced by APBSResult().

core::Real core::scoring::APBSResult::grid_meta[13]

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::ibx

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::iby

std::vector<core::Real> core::scoring::APBSResult::ibz

std::vector<core::Real> core::scoring::APBSResult::npEnergy

std::vector<core::Real> core::scoring::APBSResult::npx

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::npy

std::vector<core::Real> core::scoring::APBSResult::npz

int core::scoring::APBSResult::nwrites

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::qfx

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::qfy

Referenced by APBSResult().

std::vector<core::Real> core::scoring::APBSResult::qfz

Referenced by APBSResult().

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

• src/core/scoring/APBSWrapper.hh
• src/core/scoring/APBSWrapper.cc