This adds default dp and dprot to the atomic translation move. This is done by letting the corresponding atomic values be optional (double -> std::optional<double>). Previously, all atomic displacements were by default zero. With this change they are instead not defined. If the move encounters a particle with undefined dp/dprot it will use user-defined default values, which by default are set to zero. Therefore the default behavior is the same as before, but the user can now define default values without having to update numerous particle definitions.
This adds default
dp
anddprot
to the atomic translation move. This is done by letting the corresponding atomic values be optional (double
->std::optional<double>
). Previously, all atomic displacements were by default zero. With this change they are instead not defined. If the move encounters a particle with undefineddp
/dprot
it will use user-defined default values, which by default are set to zero. Therefore the default behavior is the same as before, but the user can now define default values without having to update numerous particle definitions.