OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | List of all members
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 72 of file UFFAdapter.hpp.

Constructor & Destructor Documentation

◆ UFFAdapter()

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

Definition at line 74 of file UFFAdapter.hpp.

Member Function Documentation

◆ getD1()

RealType OpenMD::UFFAdapter::getD1 ( )

Definition at line 108 of file UFFAdapter.cpp.

◆ getHard()

RealType OpenMD::UFFAdapter::getHard ( )

Definition at line 138 of file UFFAdapter.cpp.

◆ getR1()

RealType OpenMD::UFFAdapter::getR1 ( )

Definition at line 93 of file UFFAdapter.cpp.

◆ getRadius()

RealType OpenMD::UFFAdapter::getRadius ( )

Definition at line 143 of file UFFAdapter.cpp.

◆ getTheta0()

RealType OpenMD::UFFAdapter::getTheta0 ( )

Definition at line 98 of file UFFAdapter.cpp.

◆ getUj()

RealType OpenMD::UFFAdapter::getUj ( )

Definition at line 128 of file UFFAdapter.cpp.

◆ getVi()

RealType OpenMD::UFFAdapter::getVi ( )

Definition at line 123 of file UFFAdapter.cpp.

◆ getX1()

RealType OpenMD::UFFAdapter::getX1 ( )

Definition at line 103 of file UFFAdapter.cpp.

◆ getXi()

RealType OpenMD::UFFAdapter::getXi ( )

Definition at line 133 of file UFFAdapter.cpp.

◆ getZ1()

RealType OpenMD::UFFAdapter::getZ1 ( )

Definition at line 118 of file UFFAdapter.cpp.

◆ getZeta()

RealType OpenMD::UFFAdapter::getZeta ( )

Definition at line 113 of file UFFAdapter.cpp.

◆ isUFF()

bool OpenMD::UFFAdapter::isUFF ( )

Definition at line 54 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 148 of file UFFAdapter.cpp.

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