Rotator
-
class Rotator
Public Functions
-
void gen_orientations(const int num_orientations_per_pi, const Configuration &config, std::vector<std::vector<double>> bounds = std::vector<std::vector<double>>())
- param bounds:
optional custom bounds. If empty, use full bounds.
Arguments
unique_tolerance: tolerance to determine uniqueness based on positions (default: 1e-5);
contact_tolerance: contact distance tolerance (default: 1e-4).
num_proc: number of processors (default: 1).
proc: index of processor (default: 0).
hard_limit_u: potential energy that is considered contact. A user may set to positive values. By default, it is set to 1e10, which uses an objective function specificly for the HardSphere Potential.
-
void gen_orientations(const int num_orientations_per_pi, const Configuration &config, std::vector<std::vector<double>> bounds = std::vector<std::vector<double>>())