29 #ifndef CDPL_CONFGEN_DGCONSTRAINTGENERATORSETTINGS_HPP
30 #define CDPL_CONFGEN_DGCONSTRAINTGENERATORSETTINGS_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.
Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen::DGC...
Definition: DGConstraintGeneratorSettings.hpp:45
void regardAtomConfiguration(bool regard)
Specifies whether atom stereo center configurations shall be enforced by volume constraints.
bool regardAtomConfiguration() const
Tells whether atom stereo center configurations are enforced.
DGConstraintGeneratorSettings()
Constructs the DGConstraintGeneratorSettings instance with default configuration parameter values.
bool regardBondConfiguration() const
Tells whether bond stereo center configurations are enforced.
void regardBondConfiguration(bool regard)
Specifies whether bond stereo center configurations (cis/trans) shall be enforced.
static const DGConstraintGeneratorSettings DEFAULT
A static instance providing configuration parameter default values.
Definition: DGConstraintGeneratorSettings.hpp:49
void excludeHydrogens(bool exclude)
Specifies whether hydrogen atoms shall be excluded from the constraint set.
bool excludeHydrogens() const
Tells whether hydrogen atoms are excluded from the constraint set.
virtual ~DGConstraintGeneratorSettings()
Destructor.
Definition: DGConstraintGeneratorSettings.hpp:59
The namespace of the Chemical Data Processing Library.