mstk.forcefield.BondTerm¶
- class mstk.forcefield.BondTerm(type1, type2, length, fixed=False)¶
Base class for all bond terms.
Subclasses should be implemented for each functional form, e.g.
HarmonicBondTerm.During the initialization, the two atom types will be sorted by their string.
- Parameters:
type1 (str) –
type2 (str) –
length (float) –
fixed (bool) –
- type1¶
- Type:
str
- type2¶
- Type:
str
- length¶
- Type:
float
- fixed¶
- Type:
bool
Methods
__init__(type1, type2, length[, 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
The name of this force field term.
- property name¶
The name of this force field term.
- Returns:
name
- Return type:
str