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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().

ABI depends on compile-time value of GMX_DOUBLE, which is usually provided through the build system by target_link_libraries(... Gromacs::libgromacs) in the client's CMakeLists.txt.

Public Member Functions

 PotentialPointData ()
 Initialize a new data structure.
 PotentialPointData (const Vector &f, const 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,
const 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.

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