OpenMD::ContactAngle1 Class Reference

Calculates the contact angle of a droplet with a surface using a spherical cap approximation for the droplet. More...

#include <ContactAngle1.hpp>

Inheritance diagram for OpenMD::ContactAngle1:

Public Member Functions
	ContactAngle1 (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType solidZ, RealType dropletRadius)
virtual void	doFrame (int frame)
Public Member Functions inherited from OpenMD::SequentialAnalyzer
	SequentialAnalyzer (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
virtual void	doSequence ()
void	setOutputName (const std::string &filename)
const std::string &	getOutputFileName () const
void	setStep (int step)
int	getStep ()
const std::string &	getSequenceType () const
void	setSequenceType (const std::string &type)
void	setParameterString (const std::string &params)

Additional Inherited Members
Protected Member Functions inherited from OpenMD::SequentialAnalyzer
virtual void	preSequence ()
virtual void	postSequence ()
virtual void	writeSequence ()
Protected Attributes inherited from OpenMD::SequentialAnalyzer
SimInfo *	info_ {nullptr}
Snapshot *	currentSnapshot_
std::string	dumpFilename_
SelectionManager	seleMan1_
std::string	selectionScript1_
SelectionEvaluator	evaluator1_
SelectionManager	seleMan2_
std::string	selectionScript2_
SelectionEvaluator	evaluator2_
int	step_
std::string	outputFilename_
int	frame_
std::vector< RealType >	times_
std::vector< RealType >	values_
std::string	sequenceType_
std::string	paramString_

Detailed Description

Calculates the contact angle of a droplet with a surface using a spherical cap approximation for the droplet.

The position of the spherical cap relative to the surface plane is determined by the center-of-mass position of the selection, and this method assumes a uniform density in the droplet. The angle of intersection between the surface of the spherical cap and the plane defines the contact angle, which is related to the center of mass height by:

\( z_\mathrm{cm} = (2)^{-4/3} R_0 \left( \frac{1-\cos\theta}{2+\cos\theta}\right)^{1/3} \frac{3+\cos\theta}{2+\cos\theta} \)

where \(z_\mathrm{cm}\) is measured relative to the planar surface, and \(R_0\) is the radius of the free spherical droplet.

This method was first proposed in:

J. Hautman and M.L. Klein, Phys. Rev. Lett. 67(13), 1763 (1991). DOI: 10.1103/PhysRevLett.67.1763

This Analyzer requires statement of the reference height of the solid surface, solidZ, and \(R_0\), the dropletRadius.

Definition at line 80 of file ContactAngle1.hpp.

Constructor & Destructor Documentation

ContactAngle1()

OpenMD::ContactAngle1::ContactAngle1	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		RealType	solidZ,
		RealType	dropletRadius )

Definition at line 59 of file ContactAngle1.cpp.

Member Function Documentation

doFrame()

void OpenMD::ContactAngle1::doFrame ( int frame )

virtual

Implements OpenMD::SequentialAnalyzer.

Definition at line 75 of file ContactAngle1.cpp.

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

• applications/sequentialProps/ContactAngle1.hpp
• applications/sequentialProps/ContactAngle1.cpp