pele::PythonPotential Class Reference

#include <python_potential_wrapper.h>

Inheritance diagram for pele::PythonPotential:

List of all members.

Public Member Functions
	PythonPotential (PyObject *potential)
virtual	~PythonPotential ()
virtual double	get_energy (Array< double > x)
virtual double	get_energy_gradient (Array< double > x, Array< double > grad)

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Detailed Description

This class wraps a get_energy function and a get_energy_gradient function in a class that derives from BasePotential. This is necessary to be able to use the functions in the pele c++ interface. This is a backup method, the preferred method is to define a class separately for each potential, which eliminates the need to pass around the void * userdata parameter. This class derives from the c++ BasePotential, but wraps a pure python potential This is necessary to be able to use the functions in the pele c++ interface.

Definition at line 47 of file python_potential_wrapper.h.

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Constructor & Destructor Documentation

pele::PythonPotential::PythonPotential

(

PyObject *

potential

)

[inline]

Definition at line 52 of file python_potential_wrapper.h.

virtual pele::PythonPotential::~PythonPotential

(

)

[inline, virtual]

Definition at line 66 of file python_potential_wrapper.h.

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Member Function Documentation

virtual double pele::PythonPotential::get_energy

(

Array< double >

x

)

[inline, virtual]

call the getEnergy method of the python potential

Reimplemented from pele::BasePotential.

Definition at line 74 of file python_potential_wrapper.h.

virtual double pele::PythonPotential::get_energy_gradient	(	Array< double >	x,
		Array< double >	grad
	)		[inline, virtual]

call the getEnergyGradient method of the python potential

Reimplemented from pele::BasePotential.

Definition at line 118 of file python_potential_wrapper.h.

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The documentation for this class was generated from the following file:

• /home/sm958/Work/pele/source/pele/python_potential_wrapper.h