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CRestANGLE Class Reference

#include <Restrains.h>

Inheritance diagram for CRestANGLE:

CRestrain List of all members.

Public Member Functions

 CRestANGLE (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 defined angle between two vectors defined in by 4 atoms

Member Function Documentation

virtual int CRestANGLE::CheckGoodSetting (   )  [virtual]
 

Checks if two vector (defined be 4 atoms) are not from the same fragment if yes returns 1 otherwise returns 0

Implements CRestrain.

virtual REAL CRestANGLE::E (   )  [virtual]
 

E is defined as

\[E=k\left(\arccos\frac{v_1\cdot v_2}{\|v_1\|\|v_2\|}-angle\right)^2\]

where

\[v_1=\vec{r}_{a_2}-\vec{r}_{a_1}\]

\[v_2=\vec{r}_{a_4}-\vec{r}_{a_3}\]

and $r_{a_i}\quad i\in\hat{4}$ are radius vectors of atoms after transformation.

Implements CRestrain.

void CRestANGLE::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 CRestANGLE::MarkOutChangingAtoms (   )  [virtual]
 

Mark the atoms that participate restrain as "changing atoms"

Implements CRestrain.

virtual void CRestANGLE::Print (   )  [virtual]
 

Print out the restraint information

Implements CRestrain.

virtual void CRestANGLE::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