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

#include <MoLocator.hpp>

Public Member Functions

 MoLocator (MoleculeStamp *theStamp, ForceField *theFF)
void placeMol (const Vector3d &offset, const Vector3d &ort, Molecule *mol)

Static Public Member Functions

static RealType getMolMass (MoleculeStamp *molStamp, ForceField *myFF)

Private Member Functions

void calcRef (void)
RotMat3x3d latVec2RotMat (const Vector3d &lv)
 convert lattice vector to rotation matrix More...

Static Private Member Functions

static RealType getAtomMass (const std::string &at, ForceField *myFF)

Private Attributes

std::vector< Vector3drefCoords
unsigned int nIntegrableObjects

Detailed Description

Definition at line 58 of file MoLocator.hpp.

Constructor & Destructor Documentation

◆ MoLocator()

OpenMD::MoLocator::MoLocator ( MoleculeStamp theStamp,
ForceField theFF 

Member Function Documentation

◆ calcRef()

◆ getAtomMass()

RealType OpenMD::MoLocator::getAtomMass ( const std::string &  at,
ForceField myFF 

Definition at line 186 of file MoLocator.cpp.

References OpenMD::ForceField::getAtomType(), and OpenMD::AtomType::getMass().

Referenced by calcRef(), and getMolMass().

◆ getMolMass()

RealType OpenMD::MoLocator::getMolMass ( MoleculeStamp molStamp,
ForceField myFF 

◆ latVec2RotMat()

RotMat3x3d OpenMD::MoLocator::latVec2RotMat ( const Vector3d lv)

convert lattice vector to rotation matrix

Definition at line 210 of file MoLocator.cpp.

Referenced by placeMol().

◆ placeMol()

Member Data Documentation

◆ myFF

ForceField* OpenMD::MoLocator::myFF

Definition at line 71 of file MoLocator.hpp.

Referenced by calcRef(), getMolMass(), and MoLocator().

◆ myStamp

MoleculeStamp* OpenMD::MoLocator::myStamp

Definition at line 69 of file MoLocator.hpp.

Referenced by calcRef(), and MoLocator().

◆ nIntegrableObjects

unsigned int OpenMD::MoLocator::nIntegrableObjects

Definition at line 73 of file MoLocator.hpp.

Referenced by calcRef(), MoLocator(), and placeMol().

◆ refCoords

std::vector<Vector3d> OpenMD::MoLocator::refCoords

Definition at line 72 of file MoLocator.hpp.

Referenced by calcRef(), and placeMol().

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