#include <BALL/SCORING/COMPONENTS/vanDerWaals.h>
Detailed Description
SLICK van-der-Waals Component based on AmberNonBonded \ { Definition:} {BALL/SCORING/COMPONENTS/vanDerWaals.h}
Definition at line 18 of file vanDerWaals.h.
Member Enumeration Documentation
- Enumerator:
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 25 of file vanDerWaals.h.
Constructor & Destructor Documentation
BALL::VanDerWaals::VanDerWaals |
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virtual BALL::VanDerWaals::~VanDerWaals |
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Member Function Documentation
virtual double BALL::VanDerWaals::calculateScore |
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virtual void BALL::VanDerWaals::clear |
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virtual bool BALL::VanDerWaals::setup |
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Member Data Documentation
Size BALL::VanDerWaals::calculation_method_ |
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float BALL::VanDerWaals::cut_off_vdw_ |
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float BALL::VanDerWaals::cut_on_vdw_ |
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std::vector<bool> BALL::VanDerWaals::is_hydrogen_bond_ |
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Size BALL::VanDerWaals::number_of_1_4_ |
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Size BALL::VanDerWaals::number_of_h_bonds_ |
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float BALL::VanDerWaals::scaling_vdw_1_4_ |
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float BALL::VanDerWaals::softening_limit_ |
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Molecule* BALL::VanDerWaals::vdw_ligand_ |
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Molecule* BALL::VanDerWaals::vdw_receptor_ |
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System BALL::VanDerWaals::vdw_system_ |
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Size BALL::VanDerWaals::verbosity_ |
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