OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::RMSD Class Reference

#include <RMSD.hpp>

Public Member Functions

 RMSD ()
 
 RMSD (std::vector< Vector3d > ref)
 
virtual ~RMSD ()
 
void set_reference_structure (std::vector< Vector3d > ref)
 
RealType calculate_rmsd (std::vector< Vector3d > mov, Vector3d mov_com, Vector3d mov_to_ref)
 
RotMat3x3d optimal_superposition (std::vector< Vector3d > mov, Vector3d mov_com, Vector3d mov_to_ref)
 

Protected Attributes

std::vector< Vector3dref_
 
Vector3d ref_com
 

Detailed Description

Definition at line 43 of file RMSD.hpp.

Constructor & Destructor Documentation

◆ RMSD() [1/2]

OpenMD::RMSD::RMSD ( )

◆ RMSD() [2/2]

OpenMD::RMSD::RMSD ( std::vector< Vector3d ref)
inline

Definition at line 46 of file RMSD.hpp.

References set_reference_structure().

◆ ~RMSD()

virtual OpenMD::RMSD::~RMSD ( )
inlinevirtual

Definition at line 49 of file RMSD.hpp.

Member Function Documentation

◆ calculate_rmsd()

◆ optimal_superposition()

◆ set_reference_structure()

void OpenMD::RMSD::set_reference_structure ( std::vector< Vector3d ref)
inline

Definition at line 51 of file RMSD.hpp.

References calculate_rmsd(), optimal_superposition(), ref_, ref_com, and OpenMD::V3Zero.

Referenced by RMSD().

Member Data Documentation

◆ ref_

std::vector<Vector3d> OpenMD::RMSD::ref_
protected

Definition at line 87 of file RMSD.hpp.

Referenced by set_reference_structure().

◆ ref_com

Vector3d OpenMD::RMSD::ref_com
protected

Definition at line 88 of file RMSD.hpp.

Referenced by set_reference_structure().


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