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Public Member Functions | Public Attributes | List of all members
core::scoring::APBSResult Class Reference

#include <APBSWrapper.hh>

Inheritance diagram for core::scoring::APBSResult:
Inheritance graph
[legend]

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::RealesEnergy
 
std::vector< core::RealnpEnergy
 
std::vector< core::Realdx
 
std::vector< core::Realdy
 
std::vector< core::Realdz
 
std::vector< core::Realqfx
 
std::vector< core::Realqfy
 
std::vector< core::Realqfz
 
std::vector< core::Realibx
 
std::vector< core::Realiby
 
std::vector< core::Realibz
 
std::vector< core::Realnpx
 
std::vector< core::Realnpy
 
std::vector< core::Realnpz
 
std::vector< core::Realdbx
 
std::vector< core::Realdby
 
std::vector< core::Realdbz
 
int nwrites
 
core::Real grid_meta [13]
 
std::vector< std::vector
< core::Real > > 
grid_data
 

Detailed Description


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().


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