#include <MMFF94FormalAtomChargeDefinitionTable.hpp>
◆ Entry() [1/2]
CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::Entry |
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◆ Entry() [2/2]
CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::Entry |
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const std::string & |
atom_type, |
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std::size_t |
ass_mode, |
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double |
charge, |
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const std::string & |
type_list |
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◆ getAtomType()
const std::string& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::getAtomType |
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◆ getAssignmentMode()
std::size_t CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::getAssignmentMode |
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◆ getFormalCharge()
double CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::getFormalCharge |
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◆ getAtomTypeList()
const std::string& CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::getAtomTypeList |
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◆ operator bool()
CDPL::ForceField::MMFF94FormalAtomChargeDefinitionTable::Entry::operator bool |
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The documentation for this class was generated from the following file: