OpenMD 3.2
Molecular Dynamics in the Open
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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: