#include <BALL/SCORING/COMPONENTS/vanDerWaalsSlick.h>
SLICK van-der-Waals Component based on AmberNonBonded \ {\bf Definition:} \URL{BALL/SCORING/COMPONENTS/vanDerWaalsSlick.h}
Definition at line 18 of file vanDerWaalsSlick.h.
◆ CalculationMethod
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CALCULATION__FULL_LJ_POTENTIAL | Full Lennard-Jones 6-12 potential.
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CALCULATION__SOFTENED_LJ_POTENTIAL_SIMPLE | Softened Lennard-Jones 6-12 potential (simple cut)
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CALCULATION__SOFTENED_LJ_POTENTIAL_LOG | Log-Softened Lennard-Jones 6-12 potential.
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Definition at line 23 of file vanDerWaalsSlick.h.
◆ VanDerWaalsSlick() [1/3]
BALL::VanDerWaalsSlick::VanDerWaalsSlick |
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◆ VanDerWaalsSlick() [2/3]
◆ VanDerWaalsSlick() [3/3]
◆ ~VanDerWaalsSlick()
virtual BALL::VanDerWaalsSlick::~VanDerWaalsSlick |
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virtual |
◆ clear()
virtual void BALL::VanDerWaalsSlick::clear |
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◆ setup()
virtual bool BALL::VanDerWaalsSlick::setup |
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◆ update()
void BALL::VanDerWaalsSlick::update |
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const vector< std::pair< Atom *, Atom * > > & |
pair_vector | ) |
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◆ updateScore()
virtual double BALL::VanDerWaalsSlick::updateScore |
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◆ hydrogen_bond_
◆ is_hydrogen_bond_
std::vector<bool> BALL::VanDerWaalsSlick::is_hydrogen_bond_ |
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◆ lennard_jones_
◆ non_bonded_
◆ number_of_1_4_
Size BALL::VanDerWaalsSlick::number_of_1_4_ |
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protected |
◆ number_of_h_bonds_
Size BALL::VanDerWaalsSlick::number_of_h_bonds_ |
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protected |