OpenMD::RMSD Class Reference

Public Member Functions
	RMSD (std::vector< Vector3d > ref)
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< Vector3d >	ref_
Vector3d	ref_com

Detailed Description

Definition at line 44 of file RMSD.hpp.

Constructor & Destructor Documentation

RMSD()

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

inline

Definition at line 47 of file RMSD.hpp.

~RMSD()

virtual OpenMD::RMSD::~RMSD ( )

inlinevirtual

Definition at line 48 of file RMSD.hpp.

Member Function Documentation

calculate_rmsd()

RealType RMSD::calculate_rmsd	(	std::vector< Vector3d >	mov,
		Vector3d	mov_com,
		Vector3d	mov_to_ref )

Definition at line 8 of file RMSD.cpp.

optimal_superposition()

RotMat3x3d RMSD::optimal_superposition	(	std::vector< Vector3d >	mov,
		Vector3d	mov_com,
		Vector3d	mov_to_ref )

Definition at line 81 of file RMSD.cpp.

set_reference_structure()

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

inline

Definition at line 50 of file RMSD.hpp.

Member Data Documentation

ref_

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

protected

Definition at line 83 of file RMSD.hpp.

ref_com

Vector3d OpenMD::RMSD::ref_com

protected

Definition at line 84 of file RMSD.hpp.

---

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

• math/RMSD.hpp
• math/RMSD.cpp