RASPA3 3.0.21
A molecular simulation code for computing adsorption and diffusion in nanoporous materials
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Public Member Functions | Static Public Member Functions | Public Attributes | Static Public Attributes | Friends | List of all members
InterpolationEnergyGrid Struct Referenceexport
module interpolation_energy_grid
Collaboration diagram for InterpolationEnergyGrid:
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Public Member Functions

 InterpolationEnergyGrid (const SimulationBox unitCellBox, double3 origin, uint3 numberOfGridPoints, ForceField::InterpolationScheme order)
 
void makeExternalFieldInterpolationGrid (std::ostream &stream, const ForceField &forceField, const SimulationBox &simulationBox)
 
void makeFrameworkInterpolationGrid (std::ostream &stream, ForceField::InterpolationGridType interpolationGridType, const ForceField &forceField, const Framework &framework, double cutOff, std::size_t pseudo_atom_index)
 
double interpolate (double3 pos) const
 
std::pair< double, double3 > interpolateGradient (double3 pos) const
 
std::tuple< double, double3, double3x3 > interpolateHessian (double3 pos) const
 
void writeOutput (std::size_t systemId, const SimulationBox &simulationBox, const ForceField &forceField)
 

Static Public Member Functions

static const uint3 parseExternalFieldGridDimensions (const std::string &filename)
 
static const std::vector< double > parseExternalFieldGridCube (const std::string &filename)
 Parses external field grid based on the provided CUBE file.
 

Public Attributes

std::uint64_t versionNumber {1}
 
SimulationBox unitCellBox
 
double3 origin
 
uint3 numberOfGridPoints
 
uint3 numberOfCells
 
ForceField::InterpolationScheme order
 
std::vector< double > data
 

Static Public Attributes

static constexpr std::make_signed_t< std::size_t > num_points_interpolation {6}
 

Friends

Archive< std::ofstream > & operator<< (Archive< std::ofstream > &archive, const InterpolationEnergyGrid &s)
 
Archive< std::ifstream > & operator>> (Archive< std::ifstream > &archive, InterpolationEnergyGrid &s)
 

Member Function Documentation

◆ parseExternalFieldGridCube()

static const std::vector< double > InterpolationEnergyGrid::parseExternalFieldGridCube ( const std::string &  filename)
static

Parses external field grid based on the provided CUBE file.

This function extracts parameters specific to external field grids, allowing to use this data in construction of external field interpolation grid in simulations.

Parameters
filenameThe name of the CUBE file containing the external field data.
Returns
A pair containing the 3D grid of external field values and the grid dimensions.
The documentation for this struct was generated from the following file: