Gromacs
2024.4
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#include <gromacs/restraint/restraintpotential.h>
Structure to hold the results of IRestraintPotential::evaluate().
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. | |
Initialize from an argument list.
f | Force vector. |
e | Energy 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.