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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_DGSTRUCTUREGENERATOR_HPP
30 #define CDPL_CONFGEN_DGSTRUCTUREGENERATOR_HPP
34 #include <boost/random/mersenne_twister.hpp>
96 typedef boost::random::mt11213b RandNumEngine;
105 RandNumEngine randomEngine;
111 #endif // CDPL_CONFGEN_DGSTRUCTUREGENERATOR_HPP
Definition of the class CDPL::ConfGen::DGConstraintGenerator.
const Util::BitSet & getExcludedHydrogenMask() const
Definition: MMFF94InteractionData.hpp:51
DGCoordinatesGenerator< 3, double > DG3DCoordinatesGenerator
Definition: DGCoordinatesGenerator.hpp:296
bool generate(Math::Vector3DArray &coords)
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
DGStructureGeneratorSettings & getSettings()
std::size_t getNumBondStereoCenters() const
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the class CDPL::ConfGen::DGStructureGeneratorSettings.
bool checkBondConfigurations(Math::Vector3DArray &coords) const
void setup(const Chem::MolecularGraph &molgraph)
Definition: DGStructureGeneratorSettings.hpp:43
bool checkAtomConfigurations(Math::Vector3DArray &coords) const
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.
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
void setup(const Chem::MolecularGraph &molgraph, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
Definition: DGConstraintGenerator.hpp:68
std::size_t getNumAtomStereoCenters() const
The namespace of the Chemical Data Processing Library.
void setup(const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data)
void setup(const Chem::MolecularGraph &molgraph, const ForceField::MMFF94InteractionData &ia_data, const Chem::FragmentList &fixed_substr_frags, const Math::Vector3DArray &fixed_substr_coords)
Definition: DGStructureGenerator.hpp:55
Implementation of a distance geometry based coordinates generator.
const DGConstraintGenerator & getConstraintGenerator() const
const DGStructureGeneratorSettings & getSettings() const