#include <FragmentConformerGeneratorSettings.hpp>
◆ FragmentConformerGeneratorSettings()
CDPL::ConfGen::FragmentConformerGeneratorSettings::FragmentConformerGeneratorSettings |
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◆ ~FragmentConformerGeneratorSettings()
virtual CDPL::ConfGen::FragmentConformerGeneratorSettings::~FragmentConformerGeneratorSettings |
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inlinevirtual |
◆ preserveInputBondingGeometries() [1/2]
void CDPL::ConfGen::FragmentConformerGeneratorSettings::preserveInputBondingGeometries |
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bool |
preserve | ) |
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◆ preserveInputBondingGeometries() [2/2]
bool CDPL::ConfGen::FragmentConformerGeneratorSettings::preserveInputBondingGeometries |
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const |
◆ setForceFieldType()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setForceFieldType |
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unsigned int |
type | ) |
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◆ getForceFieldType()
unsigned int CDPL::ConfGen::FragmentConformerGeneratorSettings::getForceFieldType |
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const |
◆ strictForceFieldParameterization() [1/2]
void CDPL::ConfGen::FragmentConformerGeneratorSettings::strictForceFieldParameterization |
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bool |
strict | ) |
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◆ strictForceFieldParameterization() [2/2]
bool CDPL::ConfGen::FragmentConformerGeneratorSettings::strictForceFieldParameterization |
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const |
◆ setDielectricConstant()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setDielectricConstant |
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double |
de_const | ) |
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◆ getDielectricConstant()
double CDPL::ConfGen::FragmentConformerGeneratorSettings::getDielectricConstant |
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const |
◆ setDistanceExponent()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setDistanceExponent |
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double |
exponent | ) |
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◆ getDistanceExponent()
double CDPL::ConfGen::FragmentConformerGeneratorSettings::getDistanceExponent |
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const |
◆ setMaxNumRefinementIterations()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setMaxNumRefinementIterations |
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std::size_t |
max_iter | ) |
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◆ getMaxNumRefinementIterations()
std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getMaxNumRefinementIterations |
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const |
◆ setRefinementStopGradient()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setRefinementStopGradient |
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double |
grad_norm | ) |
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◆ getRefinementStopGradient()
double CDPL::ConfGen::FragmentConformerGeneratorSettings::getRefinementStopGradient |
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const |
◆ setMacrocycleRotorBondCountThreshold()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setMacrocycleRotorBondCountThreshold |
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std::size_t |
min_count | ) |
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◆ getMacrocycleRotorBondCountThreshold()
std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleRotorBondCountThreshold |
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const |
◆ getChainSettings() [1/2]
FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getChainSettings |
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◆ getChainSettings() [2/2]
const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getChainSettings |
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const |
◆ getMacrocycleSettings() [1/2]
FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleSettings |
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◆ getMacrocycleSettings() [2/2]
const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleSettings |
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const |
◆ getSmallRingSystemSettings() [1/2]
FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSettings |
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◆ getSmallRingSystemSettings() [2/2]
const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSettings |
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const |
◆ setSmallRingSystemSamplingFactor()
void CDPL::ConfGen::FragmentConformerGeneratorSettings::setSmallRingSystemSamplingFactor |
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std::size_t |
factor | ) |
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◆ getSmallRingSystemSamplingFactor()
std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSamplingFactor |
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const |
◆ DEFAULT
◆ FAST
◆ THOROUGH
The documentation for this class was generated from the following file: