#include <UFFAtomTypePropertyTable.hpp>
◆ Entry() [1/2]
CDPL::ForceField::UFFAtomTypePropertyTable::Entry::Entry |
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◆ Entry() [2/2]
CDPL::ForceField::UFFAtomTypePropertyTable::Entry::Entry |
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unsigned int |
atom_type, |
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const std::string & |
atom_type_sym, |
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unsigned int |
atomic_no, |
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double |
bond_rad, |
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double |
bond_ang, |
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double |
vdw_dist, |
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double |
vdw_energy, |
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double |
vdw_scale, |
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double |
eff_charge |
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◆ getAtomType()
unsigned int CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomType |
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const |
◆ getAtomTypeSymbol()
const std::string& CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomTypeSymbol |
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const |
◆ getAtomicNumber()
unsigned int CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getAtomicNumber |
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const |
◆ getBondRadius()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getBondRadius |
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const |
◆ getBondAngle()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getBondAngle |
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const |
◆ getVdWDistance()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWDistance |
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const |
◆ getVdWEnergy()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWEnergy |
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const |
◆ getVdWScale()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getVdWScale |
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const |
◆ getEffectiveCharge()
double CDPL::ForceField::UFFAtomTypePropertyTable::Entry::getEffectiveCharge |
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const |
◆ operator bool()
CDPL::ForceField::UFFAtomTypePropertyTable::Entry::operator bool |
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const |
The documentation for this class was generated from the following file: