29 #ifndef CDPL_CONFGEN_DGSTRUCTUREGENERATORSETTINGS_HPP
30 #define CDPL_CONFGEN_DGSTRUCTUREGENERATORSETTINGS_HPP
Definition of the preprocessor macro CDPL_CONFGEN_API.
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of class CDPL::ConfGen::DGConstraintGeneratorSettings.
Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen::DGC...
Definition: DGConstraintGeneratorSettings.hpp:45
Bundle of configuration parameters for raw coordinates generation via class ConfGen::DGStructureGener...
Definition: DGStructureGeneratorSettings.hpp:46
DGStructureGeneratorSettings()
Constructs the DGStructureGeneratorSettings instance with default configuration parameter values.
static const DGStructureGeneratorSettings DEFAULT
A static instance providing configuration parameter default values.
Definition: DGStructureGeneratorSettings.hpp:50
void enablePlanarityConstraints(bool enable)
Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromati...
double getBoxSize() const
Returns the edge length of the bounding box used by the distance-geometry embedder.
bool enablePlanarityConstraints() const
Tells whether planarity constraints are enabled.
void setBoxSize(double size)
Sets the edge length of the bounding box used by the distance-geometry embedder.
The namespace of the Chemical Data Processing Library.