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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
30 #define CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
92 std::size_t maxPoolSize;
93 unsigned int forceFieldType;
95 double dielectricConst;
101 #endif // CDPL_CONFGEN_TORSIONDRIVERSETTINGS_HPP
void setForceFieldType(unsigned int type)
void sampleAngleToleranceRanges(bool sample)
bool orderByEnergy() const
std::size_t getMaxPoolSize() const
void orderByEnergy(bool order)
unsigned int getForceFieldType() const
Definition: TorsionDriverSettings.hpp:44
void setDielectricConstant(double de_const)
Definition of the preprocessor macro CDPL_CONFGEN_API.
bool sampleHeteroAtomHydrogens() const
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
bool sampleAngleToleranceRanges() const
The namespace of the Chemical Data Processing Library.
double getEnergyWindow() const
void setMaxPoolSize(std::size_t max_size)
static const TorsionDriverSettings DEFAULT
Definition: TorsionDriverSettings.hpp:47
double getDielectricConstant() const
void setDistanceExponent(double exponent)
double getDistanceExponent() const
void strictForceFieldParameterization(bool strict)
void sampleHeteroAtomHydrogens(bool sample)
bool strictForceFieldParameterization() const
void setEnergyWindow(double win_size)