Chemical Data Processing Library C++ API - Version 1.1.1
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#include <ConformerGeneratorSettings.hpp>
Static Public Attributes | |
static const ConformerGeneratorSettings | DEFAULT |
static const ConformerGeneratorSettings | SMALL_SET_DIVERSE |
static const ConformerGeneratorSettings | MEDIUM_SET_DIVERSE |
static const ConformerGeneratorSettings | LARGE_SET_DIVERSE |
static const ConformerGeneratorSettings | SMALL_SET_DENSE |
static const ConformerGeneratorSettings | MEDIUM_SET_DENSE |
static const ConformerGeneratorSettings | LARGE_SET_DENSE |
CDPL::ConfGen::ConformerGeneratorSettings::ConformerGeneratorSettings | ( | ) |
void CDPL::ConfGen::ConformerGeneratorSettings::setSamplingMode | ( | unsigned int | mode | ) |
unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getSamplingMode | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::sampleHeteroAtomHydrogens | ( | bool | sample | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::sampleHeteroAtomHydrogens | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::sampleAngleToleranceRanges | ( | bool | sample | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::sampleAngleToleranceRanges | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::enumerateRings | ( | bool | enumerate | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::enumerateRings | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setNitrogenEnumerationMode | ( | unsigned int | mode | ) |
unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getNitrogenEnumerationMode | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::generateCoordinatesFromScratch | ( | bool | generate | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::generateCoordinatesFromScratch | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::includeInputCoordinates | ( | bool | include | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::includeInputCoordinates | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setEnergyWindow | ( | double | win_size | ) |
double CDPL::ConfGen::ConformerGeneratorSettings::getEnergyWindow | ( | ) | const |
double CDPL::ConfGen::ConformerGeneratorSettings::getEnergyWindow | ( | std::size_t | num_rot_bonds | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::clearEnergyWindowRanges | ( | ) |
void CDPL::ConfGen::ConformerGeneratorSettings::addEnergyWindowRange | ( | std::size_t | num_rot_bonds, |
double | win_size | ||
) |
void CDPL::ConfGen::ConformerGeneratorSettings::setMaxPoolSize | ( | std::size_t | max_size | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxPoolSize | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setMaxRotatableBondCount | ( | long | max_count | ) |
long CDPL::ConfGen::ConformerGeneratorSettings::getMaxRotatableBondCount | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setTimeout | ( | std::size_t | mil_secs | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getTimeout | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setForceFieldTypeSystematic | ( | unsigned int | type | ) |
unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getForceFieldTypeSystematic | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setForceFieldTypeStochastic | ( | unsigned int | type | ) |
unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getForceFieldTypeStochastic | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::strictForceFieldParameterization | ( | bool | strict | ) |
bool CDPL::ConfGen::ConformerGeneratorSettings::strictForceFieldParameterization | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setDielectricConstant | ( | double | de_const | ) |
double CDPL::ConfGen::ConformerGeneratorSettings::getDielectricConstant | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setDistanceExponent | ( | double | exponent | ) |
double CDPL::ConfGen::ConformerGeneratorSettings::getDistanceExponent | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumOutputConformers | ( | std::size_t | max_num | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumOutputConformers | ( | ) | const |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumOutputConformers | ( | std::size_t | num_rot_bonds | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::clearMaxNumOutputConformersRanges | ( | ) |
void CDPL::ConfGen::ConformerGeneratorSettings::addMaxNumOutputConformersRange | ( | std::size_t | num_rot_bonds, |
std::size_t | max_num | ||
) |
void CDPL::ConfGen::ConformerGeneratorSettings::setMinRMSD | ( | double | min_rmsd | ) |
double CDPL::ConfGen::ConformerGeneratorSettings::getMinRMSD | ( | ) | const |
double CDPL::ConfGen::ConformerGeneratorSettings::getMinRMSD | ( | std::size_t | num_rot_bonds | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::clearMinRMSDRanges | ( | ) |
void CDPL::ConfGen::ConformerGeneratorSettings::addMinRMSDRange | ( | std::size_t | num_rot_bonds, |
double | min_rmsd | ||
) |
void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumRefinementIterations | ( | std::size_t | max_iter | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumRefinementIterations | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setRefinementTolerance | ( | double | tol | ) |
double CDPL::ConfGen::ConformerGeneratorSettings::getRefinementTolerance | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumSampledConformers | ( | std::size_t | max_num | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumSampledConformers | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setConvergenceCheckCycleSize | ( | std::size_t | size | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getConvergenceCheckCycleSize | ( | ) | const |
void CDPL::ConfGen::ConformerGeneratorSettings::setMacrocycleRotorBondCountThreshold | ( | std::size_t | min_count | ) |
std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMacrocycleRotorBondCountThreshold | ( | ) | const |
FragmentConformerGeneratorSettings& CDPL::ConfGen::ConformerGeneratorSettings::getFragmentBuildSettings | ( | ) |
const FragmentConformerGeneratorSettings& CDPL::ConfGen::ConformerGeneratorSettings::getFragmentBuildSettings | ( | ) | const |
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