opt_geo_target.py File Reference

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Classes
class	src.opt_geo_target.OptGeoTarget
	Subclass of Target for fitting MM optimized geometries to QM optimized geometries. More...

Namespaces
	src.opt_geo_target
	forcebalance.opt_geo_target
	Optimized Geometry fitting module.

Functions
def	src.opt_geo_target.periodic_diff (a, b, v_periodic)
	convenient function for computing the minimum difference in periodic coordinates Parameters a: np.ndarray or float Reference values in a numpy array b: np.ndarray or float Target values in a numpy arrary v_periodic: float > 0 Value of the periodic boundary More...
def	src.opt_geo_target.compute_rmsd (ref, tar, v_periodic=None)
	Compute the RMSD between two arrays, supporting periodic difference. More...

Variables
	src.opt_geo_target.logger = getLogger(__name__)
int	src.opt_geo_target.RADIAN_2_DEGREE = 180 / np.pi