def calc_fit_R(weights,atomsvec1,atomsvec2,natoms=None,dimensions=3,mtx=None): if mNumPy: if natoms==None: if not len(weights)==len(atomsvec1)==len(atomsvec2): raise TypeError("Array dimension don't match") natoms=len(weights) if mtx==None: mtx = N.empty((3,3),N_real) else: if mtx==None: mtx = matrix() libgmx.calc_fit_R(dimensions,natoms,weights,atomsvec1,atomsvec2,mtx) return mtx
def calc_fit_R(weights, atomsvec1, atomsvec2, natoms=None, dimensions=3, mtx=None): if mNumPy: if natoms == None: if not len(weights) == len(atomsvec1) == len(atomsvec2): raise TypeError("Array dimension don't match") natoms = len(weights) if mtx == None: mtx = N.empty((3, 3), N_real) else: if mtx == None: mtx = matrix() libgmx.calc_fit_R(dimensions, natoms, weights, atomsvec1, atomsvec2, mtx) return mtx
def calc_fit_R(natoms,weights,atomsvec1,atomsvec2,dimensions=3): mtx = matrix() libgmx.calc_fit_R(dimensions,natoms,weights,atomsvec1,atomsvec2,mtx) return mtx
def calc_fit_R(natoms, weights, atomsvec1, atomsvec2, dimensions=3): mtx = matrix() libgmx.calc_fit_R(dimensions, natoms, weights, atomsvec1, atomsvec2, mtx) return mtx