#include <occ_isosurface.h>
|
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
} |
|
|
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< OrbitalIndex > | orbital_indices {} |
|
std::string | orbitals_input {"homo"} |
|
◆ 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 | |
◆ 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 |
◆ 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: