CRestrain Class Reference

#include <Restrain.h>

Inheritance diagram for CRestrain:

List of all members.

Public Member Functions
	CRestrain (CData *dt)
virtual	~CRestrain ()
void	Enable ()
void	Disable ()
void	SetActive (bool ac)
virtual void	FindReferences ()=0
virtual void	MarkOutChangingAtoms ()=0
virtual int	CheckGoodSetting ()=0
virtual void	Print ()=0
virtual void	Read (CXMLElement *elrestrain)=0
virtual REAL	E ()=0
Public Attributes
bool	active
Protected Attributes
CData *	data

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Detailed Description

Basic abstract class for keeping various restraints during the computation

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Constructor & Destructor Documentation

CRestrain::CRestrain (  CData *  dt  )  [inline]

Constructor

virtual CRestrain::~CRestrain (   )  [inline, virtual]

Virtual destructor

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Member Function Documentation

virtual int CRestrain::CheckGoodSetting (   )  [pure virtual]

Check the right settings of restrain Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

void CRestrain::Disable (   )  [inline]

Disables the restraint

virtual REAL CRestrain::E (   )  [pure virtual]

Energy evaluation function Returns the value of error that figure out how much is the restraint fulfilled. Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

void CRestrain::Enable (   )  [inline]

Enables the restraint

virtual void CRestrain::FindReferences (   )  [pure virtual]

Find index of fragment and local index of atom in fragment according to uniq ID of the atom hole file Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

virtual void CRestrain::MarkOutChangingAtoms (   )  [pure virtual]

Mark the atoms that participate restrain as "changing atoms" Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

virtual void CRestrain::Print (   )  [pure virtual]

Print out the restraint information Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

virtual void CRestrain::Read (  CXMLElement *  elrestrain  )  [pure virtual]

Read restraint's setting from XML file Parameters: elrestrain  XMLElement <RESTRAINT type="..." ... /> Implemented in CRestDIST, CRestANGLE, CRestTORSION, and CRestELECT.

void CRestrain::SetActive (  bool  ac  )  [inline]

Enables/Disable the restraint according to ac

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Member Data Documentation

bool CRestrain::active

Shows if the restraint is active (true/false)

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

• Restrain.h

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