molsysmt.basic.get_form#

molsysmt.basic.get_form(molecular_system)[source]#

Retrieving the form of a molecular system.

This function returns a string that identifies the form of the input molecular system, such as 'file:pdb', 'openmm.Topology', 'string:pdb_id', or any other supported form.

Parameters:

molecular_system (molecular system) – Molecular system to analyze, in any of the supported forms.

Returns:

Name of the form of the input molecular system.

Return type:

str

Raises:

NotSupportedFormError – If the input molecular system has a form that is not supported.

Notes

  • See Forms for a full list of supported forms.

See also

molsysmt.convert()

Convert a molecular system into a different form.

Examples

>>> import molsysmt as msm
>>> from molsysmt import systems
>>> molsys_A = systems['T4 lysozyme L99A']['181l.h5msm']
>>> msm.get_form(molsys_A)
'file:h5msm'
>>> molsys_B = msm.convert(molsys_A, to_form='molsysmt.MolSys')
>>> msm.get_form(molsys_B)
'molsysmt.MolSys'
>>> molsys_C = msm.convert(molsys_B, to_form='openmm.Topology')
>>> msm.get_form(molsys_C)
'openmm.Topology'

Tutorial with more examples

See the following tutorial for a practical demonstration of how to use this function, along with additional examples: Get form.

Added in version 1.0.0.

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