cgexplore.terms.TargetBond

class cgexplore.terms.TargetBond(type1, type2, element1, element2, bond_r, bond_k, funct=0)

Bases: object

Defines a target term to search for in a molecule.

Parameters:

• type1 (str) – Atom/bead type of atom.

• type2 (str) – Atom/bead type of atom.

• element1 (str) – Element string of atom.

• element2 (str) – Element string of atom.

• bond_r (Quantity) – r quantity of bond force.

• bond_k (Quantity) – k quantity of bond force.

• funct (int) – For some forcefields (e.g., Martini), this term can change the force function. For harmonic bonds, set to 0.

Methods

human_readable	Return human-readable definition of this target term.
vector	Return vector defining this target term.
vector_key	Return key for vector defining this target term.

Attributes

type1
type2
element1
element2
bond_r
bond_k
funct

human_readable()

Return human-readable definition of this target term.

Return type:

str

vector()

Return vector defining this target term.

Return type:

tuple[float, float]

vector_key()

Return key for vector defining this target term.

Return type:

str

bond_k: Quantity

bond_r: Quantity

element1: str

element2: str

funct: int

type1: str

type2: str