Collaboration diagram for Potentials::IntraMolecularPotentials:

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Public Member Functions
std::optional< BondPotential >	findBondPotential (std::size_t A, std::size_t B) const

double	calculateBondSmallMCEnergies (const std::span< Atom > atoms) const

double	calculateBendSmallMCEnergies (const std::span< Atom > atoms) const

double	calculateTorsionEnergies (const std::span< Atom > atoms) const

double	calculateVanDerWaalsEnergies (const std::span< Atom > atoms) const

RunningEnergy	computeInternalEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBondEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalUreyBradleyEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBendEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalInversionBendEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalOutOfPlaneBendEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalTorsionEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalImproperTorsionEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBondBondEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBondBendEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBondTorsionEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBendBendEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalBendTorsionEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalIntraVanDerWaalsEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalIntraCoulombEnergies (const std::span< const Atom > atoms) const

RunningEnergy	computeInternalGradient (const std::span< Atom > atoms) const

Potentials::IntraMolecularPotentials	filteredInteractions (std::size_t numberOfBeads, const std::span< std::size_t > beadsAlreadyPlaced, const std::span< std::size_t > beadsToBePlaced) const

std::string	printStatus () const

Public Attributes
std::uint64_t	versionNumber {1}
	Version number for serialization.

std::vector< ChiralCenter >	chiralCenters {}
	List of chiral centers in the component.

std::vector< BondPotential >	bonds {}
	List of bond potentials.

std::vector< UreyBradleyPotential >	ureyBradleys {}
	List of Urey-Bradley potentials.

std::vector< BendPotential >	bends {}
	List of bend potentials.

std::vector< InversionBendPotential >	inversionBends {}
	List of inversion-bend potentials.

std::vector< OutOfPlaneBendPotential >	outOfPlaneBends {}
	List of out-of-plane-bend potentials.

std::vector< TorsionPotential >	torsions {}
	List of torsion potentials.

std::vector< TorsionPotential >	improperTorsions {}
	List of improper torsion potentials.

std::vector< BondBondPotential >	bondBonds {}
	List of bond-bond potentials.

std::vector< BondBendPotential >	bondBends {}
	List of bond-bend potentials.

std::vector< BondTorsionPotential >	bondTorsions {}
	List of bond-torsion potentials.

std::vector< BendBendPotential >	bendBends {}
	List of bend-bend potentials.

std::vector< BendTorsionPotential >	bendTorsions {}
	List of bend-torsion potentials.

std::vector< VanDerWaalsPotential >	vanDerWaals {}
	List of vanDerWaals potentials.

std::vector< CoulombPotential >	coulombs {}
	List of Coulomb potentials.

Friends
Archive< std::ofstream > &	operator<< (Archive< std::ofstream > &archive, const Potentials::IntraMolecularPotentials &p)

Archive< std::ifstream > &	operator>> (Archive< std::ifstream > &archive, Potentials::IntraMolecularPotentials &p)

The documentation for this struct was generated from the following file:

src/raspakit/potentials/intramolecular/intramolecular_potentials.ixx

Public Member Functions

Public Attributes

Friends