#include <MMFF94VanDerWaalsParameterTable.hpp>
◆ SharedPointer
◆ HDonorAcceptorType
◆ ConstEntryIterator
◆ EntryIterator
◆ MMFF94VanDerWaalsParameterTable()
CDPL::ForceField::MMFF94VanDerWaalsParameterTable::MMFF94VanDerWaalsParameterTable |
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◆ addEntry()
◆ getEntry()
const Entry& CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntry |
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unsigned int |
atom_type | ) |
const |
◆ getNumEntries()
std::size_t CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getNumEntries |
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const |
◆ clear()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::clear |
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◆ removeEntry() [1/2]
bool CDPL::ForceField::MMFF94VanDerWaalsParameterTable::removeEntry |
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unsigned int |
atom_type | ) |
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◆ removeEntry() [2/2]
◆ getEntriesBegin() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesBegin |
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const |
◆ getEntriesEnd() [1/2]
ConstEntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesEnd |
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const |
◆ getEntriesBegin() [2/2]
EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesBegin |
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◆ getEntriesEnd() [2/2]
EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getEntriesEnd |
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◆ begin() [1/2]
◆ end() [1/2]
◆ begin() [2/2]
EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::begin |
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◆ end() [2/2]
EntryIterator CDPL::ForceField::MMFF94VanDerWaalsParameterTable::end |
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◆ setExponent()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setExponent |
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double |
value | ) |
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◆ setBeta()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setBeta |
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double |
value | ) |
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◆ setFactorB()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorB |
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double |
value | ) |
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◆ setFactorDARAD()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorDARAD |
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double |
value | ) |
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◆ setFactorDAEPS()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::setFactorDAEPS |
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double |
value | ) |
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◆ getExponent()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getExponent |
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const |
Returns the exponent used in the calculation of van der Waals interaction energies.
- Returns
- The exponent.
◆ getFactorB()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorB |
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const |
Returns the value of the B factor used in the calculation of van der Waals interaction energies.
- Returns
- The value of the B factor.
◆ getBeta()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getBeta |
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const |
Returns the value of beta used in the calculation of van der Waals interaction energies.
- Returns
- The value of beta.
◆ getFactorDARAD()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorDARAD |
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const |
Returns the value of the DARAD factor used in the calculation of van der Waals interaction energies.
- Returns
- The value of the DARAD factor.
◆ getFactorDAEPS()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::getFactorDAEPS |
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const |
Returns the value of the DAEPS factor used in the calculation of van der Waals interaction energies.
- Returns
- The value of the DAEPS factor.
◆ load()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::load |
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std::istream & |
is | ) |
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◆ loadDefaults()
void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::loadDefaults |
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◆ set()
static void CDPL::ForceField::MMFF94VanDerWaalsParameterTable::set |
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const SharedPointer & |
table | ) |
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static |
◆ get()
static const SharedPointer& CDPL::ForceField::MMFF94VanDerWaalsParameterTable::get |
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static |
The documentation for this class was generated from the following file: