#include <BALL/SCORING/COMPONENTS/vanDerWaalsSlick.h>
SLICK van-der-Waals Component based on AmberNonBonded \ { Definition:} {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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§ 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 |