mstk.forcefield.AngleTerm¶
- class mstk.forcefield.AngleTerm(type1, type2, type3, theta, fixed=False)¶
Base class for all angle terms.
Subclasses should be implemented for each functional form, e.g.
HarmonicAngleTerm,SDKAngleTerm.During the initialization, the two side atom types will be sorted by their string.
- Parameters:
type1 (str) –
type2 (str) –
type3 (str) –
theta (float) –
fixed (bool) –
- type1¶
- Type:
str
- type2¶
- Type:
str
- type3¶
- Type:
str
- theta¶
- Type:
float
- fixed¶
- Type:
bool
Methods
__init__(type1, type2, type3, theta[, fixed])evaluate_energy(val)Evaluate the energy for a force field term like HarmonicBondTerm, PeriodicDihedralTerm, etc...
get_alias()Return a short alias for the name of this class
to_zff()Pack the attributes of a term into a string so that can be saved into a line in ZFF file.
to_zff_header()Header string to explain a line in ZFF format
Attributes
Whether or not this angle term is linear.
The name of this force field term.
- property name¶
The name of this force field term.
- Returns:
name
- Return type:
str
- property is_linear¶
Whether or not this angle term is linear.
- Returns:
is
- Return type:
bool