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occ::main::IsosurfaceConfig Struct Reference

#include <occ_isosurface.h>

Collaboration diagram for occ::main::IsosurfaceConfig:
[legend]

Public Types

enum class  Surface {
  PromoleculeDensity , Hirshfeld , EEQ_ESP , ElectronDensity ,
  ESP , SpinDensity , DeformationDensity , Orbital ,
  CrystalVoid
}
 
enum class  Property {
  Dnorm , Dint_norm , Dext_norm , Dint ,
  Dext , FragmentPatch , ShapeIndex , Curvedness ,
  EEQ_ESP , PromoleculeDensity , ESP , ElectronDensity ,
  SpinDensity , DeformationDensity , Orbital
}
 

Public Member Functions

std::vector< Propertysurface_properties () const
 
Surface surface_type () const
 
bool requires_crystal () const
 
bool requires_environment () const
 
bool requires_wavefunction () const
 
bool have_environment_file () const
 
std::string format_output_filename (size_t index, std::optional< std::string > label=std::nullopt) const
 
bool has_multiple_outputs () const
 

Public Attributes

std::string geometry_filename {""}
 
std::string environment_filename {""}
 
size_t max_depth {4}
 
double separation {0.2}
 
std::vector< double > isovalues {0.02}
 
double background_density {0.0}
 
bool use_hashed_mc {false}
 
std::string wavefunction_filename {""}
 
std::vector< double > wfn_rotation {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0}
 
std::vector< double > wfn_translation {0.0, 0.0, 0.0}
 
int orbital_index {0}
 
bool binary_output {true}
 
std::string kind {"promolecule_density"}
 
std::string output_template {"surface{}.ply"}
 
std::vector< std::string > additional_properties {}
 
std::vector< OrbitalIndexorbital_indices {}
 
std::string orbitals_input {"homo"}
 

Member Enumeration Documentation

◆ Property

Enumerator
Dnorm 
Dint_norm 
Dext_norm 
Dint 
Dext 
FragmentPatch 
ShapeIndex 
Curvedness 
EEQ_ESP 
PromoleculeDensity 
ESP 
ElectronDensity 
SpinDensity 
DeformationDensity 
Orbital 

◆ Surface

Enumerator
PromoleculeDensity 
Hirshfeld 
EEQ_ESP 
ElectronDensity 
ESP 
SpinDensity 
DeformationDensity 
Orbital 
CrystalVoid 

Member Function Documentation

◆ format_output_filename()

std::string occ::main::IsosurfaceConfig::format_output_filename ( size_t  index,
std::optional< std::string >  label = std::nullopt 
) const

◆ has_multiple_outputs()

bool occ::main::IsosurfaceConfig::has_multiple_outputs ( ) const

◆ have_environment_file()

bool occ::main::IsosurfaceConfig::have_environment_file ( ) const

◆ requires_crystal()

bool occ::main::IsosurfaceConfig::requires_crystal ( ) const

◆ requires_environment()

bool occ::main::IsosurfaceConfig::requires_environment ( ) const

◆ requires_wavefunction()

bool occ::main::IsosurfaceConfig::requires_wavefunction ( ) const

◆ surface_properties()

std::vector< Property > occ::main::IsosurfaceConfig::surface_properties ( ) const

◆ surface_type()

Surface occ::main::IsosurfaceConfig::surface_type ( ) const

Member Data Documentation

◆ additional_properties

std::vector<std::string> occ::main::IsosurfaceConfig::additional_properties {}

◆ background_density

double occ::main::IsosurfaceConfig::background_density {0.0}

◆ binary_output

bool occ::main::IsosurfaceConfig::binary_output {true}

◆ environment_filename

std::string occ::main::IsosurfaceConfig::environment_filename {""}

◆ geometry_filename

std::string occ::main::IsosurfaceConfig::geometry_filename {""}

◆ isovalues

std::vector<double> occ::main::IsosurfaceConfig::isovalues {0.02}

◆ kind

std::string occ::main::IsosurfaceConfig::kind {"promolecule_density"}

◆ max_depth

size_t occ::main::IsosurfaceConfig::max_depth {4}

◆ orbital_index

int occ::main::IsosurfaceConfig::orbital_index {0}

◆ orbital_indices

std::vector<OrbitalIndex> occ::main::IsosurfaceConfig::orbital_indices {}

◆ orbitals_input

std::string occ::main::IsosurfaceConfig::orbitals_input {"homo"}

◆ output_template

std::string occ::main::IsosurfaceConfig::output_template {"surface{}.ply"}

◆ separation

double occ::main::IsosurfaceConfig::separation {0.2}

◆ use_hashed_mc

bool occ::main::IsosurfaceConfig::use_hashed_mc {false}

◆ wavefunction_filename

std::string occ::main::IsosurfaceConfig::wavefunction_filename {""}

◆ wfn_rotation

std::vector<double> occ::main::IsosurfaceConfig::wfn_rotation {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0}

◆ wfn_translation

std::vector<double> occ::main::IsosurfaceConfig::wfn_translation {0.0, 0.0, 0.0}

The documentation for this struct was generated from the following file: