#include <MMFF94TorsionParameterTable.hpp>
◆ Entry() [1/2]
CDPL::ForceField::MMFF94TorsionParameterTable::Entry::Entry |
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◆ Entry() [2/2]
CDPL::ForceField::MMFF94TorsionParameterTable::Entry::Entry |
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unsigned int |
tor_type_idx, |
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unsigned int |
term_atom1_type, |
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unsigned int |
ctr_atom1_type, |
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unsigned int |
ctr_atom2_type, |
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unsigned int |
term_atom2_type, |
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double |
tor_param1, |
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double |
tor_param2, |
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double |
tor_param3 |
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◆ getTorsionTypeIndex()
unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionTypeIndex |
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const |
◆ getTerminalAtom1Type()
unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTerminalAtom1Type |
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const |
◆ getCenterAtom1Type()
unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getCenterAtom1Type |
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const |
◆ getCenterAtom2Type()
unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getCenterAtom2Type |
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const |
◆ getTerminalAtom2Type()
unsigned int CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTerminalAtom2Type |
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const |
◆ getTorsionParameter1()
double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter1 |
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const |
◆ getTorsionParameter2()
double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter2 |
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const |
◆ getTorsionParameter3()
double CDPL::ForceField::MMFF94TorsionParameterTable::Entry::getTorsionParameter3 |
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const |
◆ operator bool()
CDPL::ForceField::MMFF94TorsionParameterTable::Entry::operator bool |
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const |
The documentation for this class was generated from the following file: