core::scoring::APBSResult Class Reference

#include <APBSWrapper.hh>

Inheritance diagram for core::scoring::APBSResult:

Collaboration diagram for core::scoring::APBSResult:

Public Member Functions
	APBSResult (int nsims, int natoms, int 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)
virtual	~APBSResult ()

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

Detailed Description

---

APBSResult

Definition at line 66 of file APBSWrapper.hh.

Constructor & Destructor Documentation

core::scoring::APBSResult::APBSResult	(	int	nsims,
		int	natoms,
		int	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
	)

Definition at line 174 of file APBSWrapper.cc.

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

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

virtual

Definition at line 212 of file APBSWrapper.cc.

Member Data Documentation

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

Definition at line 88 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 89 of file APBSWrapper.hh.

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

Definition at line 90 of file APBSWrapper.hh.

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

Definition at line 76 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 77 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 78 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 74 of file APBSWrapper.hh.

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

Definition at line 93 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 92 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 82 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 83 of file APBSWrapper.hh.

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

Definition at line 84 of file APBSWrapper.hh.

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

Definition at line 75 of file APBSWrapper.hh.

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

Definition at line 85 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 86 of file APBSWrapper.hh.

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

Definition at line 87 of file APBSWrapper.hh.

int core::scoring::APBSResult::nwrites

Definition at line 91 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 79 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 80 of file APBSWrapper.hh.

Referenced by APBSResult().

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

Definition at line 81 of file APBSWrapper.hh.

Referenced by APBSResult().

---

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

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