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gmx::PotentialPointData Class Reference

#include <gromacs/restraint/restraintpotential.h>

+ Collaboration diagram for gmx::PotentialPointData:


Structure to hold the results of IRestraintPotential::evaluate().

Public Member Functions

 PotentialPointData ()
 Initialize a new data structure.
 PotentialPointData (const Vector &f, real e)
 Initialize from an argument list. More...

Public Attributes

Vector force
 Force vector calculated for first position.
real energy
 Potential energy calculated for this interaction.

Constructor & Destructor Documentation

gmx::PotentialPointData::PotentialPointData ( const Vector f,
real  e 

Initialize from an argument list.

fForce vector.
eEnergy value.

Note that if force was calculated as a scalar, it needs to be multiplied by a unit vector in the direction to which it should be applied. If this calculation is in a subclass of gmx::RestraintPotential, you should be able to use the make_force_vec() helper function (not yet implemented).

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