4.4. ligandparam.stages.resp

class ligandparam.stages.resp.StageLazyResp(name, base_cls=None)[source]

Bases: AbstractStage

This class runs a ‘lazy’ resp calculation based on only a single gaussian output file.

Methods

add_required(filename)

Add a required file to the stage.

list_files_in_directory(directory)

List all the files in a directory.

append_stage

clean

execute

Initialize the StageLazyResp class.

Parameters:

  • name (str) – The name of the stage

  • base_cls (Ligand) – The base class of the ligand

Methods

add_required(filename)

Add a required file to the stage.

list_files_in_directory(directory)

List all the files in a directory.

append_stage

clean

execute
class ligandparam.stages.resp.StageMultiRespFit(name, base_cls=None)[source]

Bases: AbstractStage

This class runs a multi-state resp fitting calculation, based on multiple gaussian output files.

TODO: Implement this class. TODO: Implement the clean method. TODO: Implement the execute method. TODO: Add a check that a multistate resp fit is possible.

Methods

add_required(filename)

Add a required file to the stage.

list_files_in_directory(directory)

List all the files in a directory.

append_stage

clean

execute

Initialize the StageMultiRespFit class.

Parameters:

  • name (str) – The name of the stage

  • base_cls (Ligand) – The base class of the ligand

Methods

add_required(filename)

Add a required file to the stage.

list_files_in_directory(directory)

List all the files in a directory.

append_stage

clean

execute