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CRestTORSION Class Reference

#include <Restrains.h>

Inheritance diagram for CRestTORSION:


Public Member Functions
	CRestTORSION (CData *dt)
virtual int	CheckGoodSetting ()
void	FindReferences ()
void	MarkOutChangingAtoms ()
virtual void	Print ()
virtual void	Read (CXMLElement *elrestrain)
virtual REAL	E ()

Detailed Description

Child of the class CRestraint for keeping torsion angle defined be 4 atoms

Member Function Documentation

virtual int CRestTORSION::CheckGoodSetting ( ) [virtual]

Checks if 4 atoms defining the torsion angle are not from the same fragment if yes returns 1 otherwise returns 0
Implements CRestrain.

virtual REAL CRestTORSION::E ( ) [virtual]

E is defined as
$E=k\left(\arccos\frac{n_1\cdot n_2}{\|n_1\|\|n_2\|}-angle\right)^2$
where
$n_1=v_2\times v_1$

$n_2=v_2\times v_3$

$v_1=\vec{r}_{a_1}-\vec{r}_{a_2}$

$v_2=\vec{r}_{a_3}-\vec{r}_{a_2}$

$v_3=\vec{r}_{a_4}-\vec{r}_{a_3}$
and $r_{a_i}\quad i\in\hat{4}$ are radius vectors of atoms after transformation.
Implements CRestrain.

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

Mark the atoms that participate restrain as "changing atoms"
Implements CRestrain.

virtual void CRestTORSION::Print ( ) [virtual]

Print out the restraint information
Implements CRestrain.

virtual void CRestTORSION::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:

Restrains.h

Generated on Tue Apr 20 11:53:39 2004 for FragmentsFitting by

1.3.4

CRestTORSION Class Reference

Public Member Functions

Detailed Description

Member Function Documentation