Rosetta Core  2014.35
Public Member Functions | Public Attributes | List of all members
core::scoring::APBSResult Class Reference

#include <APBSWrapper.hh>

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< doubleesEnergy
 
std::vector< doublenpEnergy
 
std::vector< doubledx
 
std::vector< doubledy
 
std::vector< doubledz
 
std::vector< doubleqfx
 
std::vector< doubleqfy
 
std::vector< doubleqfz
 
std::vector< doubleibx
 
std::vector< doubleiby
 
std::vector< doubleibz
 
std::vector< doublenpx
 
std::vector< doublenpy
 
std::vector< doublenpz
 
std::vector< doubledbx
 
std::vector< doubledby
 
std::vector< doubledbz
 
int nwrites
 
double grid_meta [13]
 
std::vector< std::vector
< double > > 
grid_data
 

Detailed Description


APBSResult

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 
)

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

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

Member Data Documentation

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

std::vector<double> core::scoring::APBSResult::iby
std::vector<double> core::scoring::APBSResult::ibz
std::vector<double> core::scoring::APBSResult::npEnergy
std::vector<double> core::scoring::APBSResult::npx

Referenced by APBSResult().

std::vector<double> core::scoring::APBSResult::npy
std::vector<double> core::scoring::APBSResult::npz
int core::scoring::APBSResult::nwrites

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().

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

Referenced by APBSResult().


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