OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::UFFAdapter Class Reference

Public Member Functions

 UFFAdapter (AtomType *AT)
void makeUFF (RealType r1, RealType theta0, RealType x1, RealType D1, RealType zeta, RealType Z1, RealType Vi, RealType Uj, RealType Xi, RealType Hard, RealType Radius)
bool isUFF ()
RealType getR1 ()
RealType getTheta0 ()
RealType getX1 ()
RealType getD1 ()
RealType getZeta ()
RealType getZ1 ()
RealType getVi ()
RealType getUj ()
RealType getXi ()
RealType getHard ()
RealType getRadius ()

Detailed Description

Definition at line 75 of file UFFAdapter.hpp.

Constructor & Destructor Documentation

◆ UFFAdapter()

OpenMD::UFFAdapter::UFFAdapter ( AtomType * AT)
inline

Definition at line 77 of file UFFAdapter.hpp.

Member Function Documentation

◆ getD1()

RealType OpenMD::UFFAdapter::getD1 ( )

Definition at line 111 of file UFFAdapter.cpp.

◆ getHard()

RealType OpenMD::UFFAdapter::getHard ( )

Definition at line 141 of file UFFAdapter.cpp.

◆ getR1()

RealType OpenMD::UFFAdapter::getR1 ( )

Definition at line 96 of file UFFAdapter.cpp.

◆ getRadius()

RealType OpenMD::UFFAdapter::getRadius ( )

Definition at line 146 of file UFFAdapter.cpp.

◆ getTheta0()

RealType OpenMD::UFFAdapter::getTheta0 ( )

Definition at line 101 of file UFFAdapter.cpp.

◆ getUj()

RealType OpenMD::UFFAdapter::getUj ( )

Definition at line 131 of file UFFAdapter.cpp.

◆ getVi()

RealType OpenMD::UFFAdapter::getVi ( )

Definition at line 126 of file UFFAdapter.cpp.

◆ getX1()

RealType OpenMD::UFFAdapter::getX1 ( )

Definition at line 106 of file UFFAdapter.cpp.

◆ getXi()

RealType OpenMD::UFFAdapter::getXi ( )

Definition at line 136 of file UFFAdapter.cpp.

◆ getZ1()

RealType OpenMD::UFFAdapter::getZ1 ( )

Definition at line 121 of file UFFAdapter.cpp.

◆ getZeta()

RealType OpenMD::UFFAdapter::getZeta ( )

Definition at line 116 of file UFFAdapter.cpp.

◆ isUFF()

bool OpenMD::UFFAdapter::isUFF ( )

Definition at line 57 of file UFFAdapter.cpp.

◆ makeUFF()

void OpenMD::UFFAdapter::makeUFF ( RealType r1,
RealType theta0,
RealType x1,
RealType D1,
RealType zeta,
RealType Z1,
RealType Vi,
RealType Uj,
RealType Xi,
RealType Hard,
RealType Radius )

Definition at line 151 of file UFFAdapter.cpp.

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