mstk.forcefield.FFTermFactory

class mstk.forcefield.FFTermFactory

Factory class for force field terms.

Mainly used for loading a FFTerm from xml element stored in ZFP file.

Methods

__init__()
create_from_zff(line)	Reconstruct a FFTerm using a line read from ZFF text file.
create_from_zfp(name, d)	Reconstruct a FFTerm using a dict of attributes read from ZFP xml file.
register(klass[, extra_names])	Register a force field term so that it can be read from or write into a ZFP or ZFF file.

static register(klass, extra_names=None)

Register a force field term so that it can be read from or write into a ZFP or ZFF file.

Parameters:

• klass (subclass of FFTerm) –

• extra_names (list of str) –

static create_from_zfp(name, d)

Reconstruct a FFTerm using a dict of attributes read from ZFP xml file.

Essentially it finds the class for the term, and calls the constructor of the class. Every class to be reconstructed should have a class attribute _zfp_attrs. This dict records which attributes should be saved into ZFP xml file, and it is also used as the arguments for initializing a FFTerm. It also tell the data type of these attributes.

Some force field terms can not be fully built from the constructor. Then FFTerm._from_zfp_extra() should be implemented for those terms, and it will be called to do some extra works.

Parameters:

• name (str) – Class name of the term to be constructed

• d (dict, [str, str]) – Attributes loaded from ZFP xml element

Returns:

term

Return type:

subclass of FFTerm

static create_from_zff(line)

Reconstruct a FFTerm using a line read from ZFF text file.

Essentially it finds the class for the term, and calls the constructor of the class. Every class to be reconstructed should have a class attribute _zfp_attrs. This dict records which attributes should be saved into ZFP xml file, and it is also used as the arguments for initializing a FFTerm. It also tell the data type of these attributes.

Some force field terms can not be fully built from the constructor. Then FFTerm._from_zff_extra() should be implemented for those terms, and it will be called to do some extra works.

Parameters:

line (str) – A line read from ZFF file

Returns:

term

Return type:

subclass of FFTerm