|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_FORCEFIELD_MMFF94VANDERWAALSPARAMETERTABLE_HPP
30 #define CDPL_FORCEFIELD_MMFF94VANDERWAALSPARAMETERTABLE_HPP
34 #include <unordered_map>
38 #include <boost/iterator/transform_iterator.hpp>
57 typedef std::unordered_map<unsigned int, Entry> DataStorage;
69 Entry(
unsigned int atom_type,
double atom_pol,
double eff_el_num,
double fact_a,
double fact_g,
107 unsigned int atomType;
108 double polarizability;
116 typedef boost::transform_iterator<std::function<
const Entry&(
const DataStorage::value_type&)>,
117 DataStorage::const_iterator>
120 typedef boost::transform_iterator<std::function<
Entry&(DataStorage::value_type&)>,
121 DataStorage::iterator>
126 void addEntry(
unsigned int atom_type,
double atom_pol,
double eff_el_num,
double fact_a,
double fact_g,
220 #endif // CDPL_FORCEFIELD_MMFF94VANDERWAALSPARAMETERTABLE_HPP
ConstEntryIterator end() const
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
Entry(unsigned int atom_type, double atom_pol, double eff_el_num, double fact_a, double fact_g, HDonorAcceptorType don_acc_type)
void setFactorDARAD(double value)
bool removeEntry(unsigned int atom_type)
Definition: MMFF94VanDerWaalsParameterTable.hpp:64
double getFactorDAEPS() const
Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies.
ConstEntryIterator getEntriesBegin() const
static const SharedPointer & get()
boost::transform_iterator< std::function< Entry &(DataStorage::value_type &)>, DataStorage::iterator > EntryIterator
Definition: MMFF94VanDerWaalsParameterTable.hpp:122
Definition: MMFF94VanDerWaalsParameterTable.hpp:51
ConstEntryIterator begin() const
Definition of the class CDPL::ForceField::MMFF94VanDerWaalsInteraction.
unsigned int getAtomType() const
double getFactorG() const
Returns the scaling factor G parameter.
double getAtomicPolarizability() const
Returns the atomic polarizability parameter.
void addEntry(unsigned int atom_type, double atom_pol, double eff_el_num, double fact_a, double fact_g, HDonorAcceptorType don_acc_type)
EntryIterator removeEntry(const EntryIterator &it)
void setExponent(double value)
boost::transform_iterator< std::function< const Entry &(const DataStorage::value_type &)>, DataStorage::const_iterator > ConstEntryIterator
Definition: MMFF94VanDerWaalsParameterTable.hpp:118
double getBeta() const
Returns the value of beta used in the calculation of van der Waals interaction energies.
void setFactorDAEPS(double value)
void load(std::istream &is)
HDonorAcceptorType
Definition: MMFF94VanDerWaalsInteraction.hpp:47
The namespace of the Chemical Data Processing Library.
void setFactorB(double value)
std::size_t getNumEntries() const
EntryIterator getEntriesBegin()
EntryIterator getEntriesEnd()
const Entry & getEntry(unsigned int atom_type) const
double getFactorDARAD() const
Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies.
std::shared_ptr< MMFF94VanDerWaalsParameterTable > SharedPointer
Definition: MMFF94VanDerWaalsParameterTable.hpp:60
double getExponent() const
Returns the exponent used in the calculation of van der Waals interaction energies.
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
double getFactorB() const
Returns the value of the B factor used in the calculation of van der Waals interaction energies.
MMFF94VanDerWaalsInteraction::HDonorAcceptorType HDonorAcceptorType
Definition: MMFF94VanDerWaalsParameterTable.hpp:61
MMFF94VanDerWaalsParameterTable()
HDonorAcceptorType getHDonorAcceptorType() const
void setBeta(double value)
ConstEntryIterator getEntriesEnd() const
double getFactorA() const
Returns the scaling factor A parameter.
static void set(const SharedPointer &table)
double getEffectiveElectronNumber() const
Returns the Slater-Kirkwood effective number of valence electrons parameter.