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CRestELECT Class Reference

#include <Restrains.h>

Inheritance diagram for CRestELECT:

CRestrain List of all members.

Public Member Functions

 CRestELECT (CData *dt)
void FindReferences ()
void MarkOutChangingAtoms ()
virtual int CheckGoodSetting ()
virtual void Print ()
virtual void Read (CXMLElement *elrestrain)
virtual REAL E ()

Detailed Description

Child of the class CRestraint for keeping minimal electro-statical potential between two fragments

Member Function Documentation

virtual int CRestELECT::CheckGoodSetting (   )  [virtual]
 

Checks if two atoms are not from the same fragment if yes returns 1 otherwise returns 0

Implements CRestrain.

virtual REAL CRestELECT::E (   )  [virtual]
 

E is defined as

\[E=\sum\limits_{l,m\in Couple}\frac{q_l\cdot q_m}{\|\vec{r}_l-\vec{r}_m\|}\]

where $Couple$ means all couples across two distinct fragments and $\vec{r}_i$ is radiusvector of atom after transformation.

Implements CRestrain.

void CRestELECT::FindReferences (   )  [virtual]
 

Find index of fragment and local index of atom in fragment according to uniq ID of the atom hole file

Implements CRestrain.

void CRestELECT::MarkOutChangingAtoms (   )  [virtual]
 

Mark the atoms that participate restrain as "changing atoms"

Implements CRestrain.

virtual void CRestELECT::Print (   )  [virtual]
 

Print out the restraint information

Implements CRestrain.

virtual void CRestELECT::Read (  CXMLElement *  elrestrain  )  [virtual]
 

Read restraint's setting from XML file

Parameters:
elrestrain XMLElement <RESTRAINT type="..." ... />

Implements CRestrain.

The documentation for this class was generated from the following file:
Generated on Tue Apr 20 11:53:39 2004 for FragmentsFitting by doxygen 1.3.4