newanalysis.unfold

Functions

bertholdHorn	Applies the Berthold-Horn-algorithm to a set of coordinates xyz, inplace.
findMinDist
minDist	Gives the shortest distance between xyz1 and xyz2 considering periodic boundary conditions.
minDistBox	translateBox(vec, com, xyz, boxlength, atoms_per_residue, residue_first_atom)
minDistCenterBox	translateBox(vec, com, xyz, boxlength, atoms_per_residue, residue_first_atom)
minVec	Gives the shortes vector pointing from xyz1 to xyz2 considering periodic boundary conditions.
unfoldBox	You have to hand over 3 coordinate sets and the boxlength as arguments: - the in-place-unfolding coordinates (from the previous timestep) - the trajectory coordinates from the previous timestep - the trajectory coordinates from the current timestep - boxlength
unfoldCharmmOcta	You have to hand over 3 coordinate sets and the dimensions array as arguments: - the in-place-unfolding coordinates (from the previous timestep) - the trajectory coordinates from the previous timestep - the trajectory coordinates from the current timestep - dimensions = matrix with entries for basis vectors
unfoldOcta	unfoldBox(xyz_unfold,xyz_prev,xyz_curr,boxlength)