TpsInitializer Class Reference
[Core API, Reactive Path Initializers]

Creates a reactive trajectory for initializing TPS

TPS requires an initial trajectory to begin it's MC walk, in analogy to a real-space starting configuration for a traditional MC simulation. The initial trajectory need not be a valid member of the path ensemble as the MC walk will tend to equilibrate the system to sample the TPE. More...

#include <TpsInitializer.h>

Inheritance diagram for TpsInitializer:

List of all members.

Public Member Functions
	TpsInitializer ()
virtual	~TpsInitializer ()
virtual void	initializeTrajectory (TpsTrajectory &, TpsOrderParameter &)

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Detailed Description

Creates a reactive trajectory for initializing TPS

TPS requires an initial trajectory to begin it's MC walk, in analogy to a real-space starting configuration for a traditional MC simulation. The initial trajectory need not be a valid member of the path ensemble as the MC walk will tend to equilibrate the system to sample the TPE.

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Constructor & Destructor Documentation

TpsInitializer::TpsInitializer

(

)

TpsInitializer::~TpsInitializer

(

)

[virtual]

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Member Function Documentation

void TpsInitializer::initializeTrajectory	(	TpsTrajectory &	traj,
		TpsOrderParameter &
	)			[virtual]

Reimplemented in TpsInitializerBruteForce, TpsInitializerExplicitTrajectory, TpsInitializerMidpointTS, and TpsInitializerTransitionState.

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

• /Users/askeys/Codes/tps/CXX/TpsInitializer.h
• /Users/askeys/Codes/tps/CXX/TpsInitializer.cpp