def _vdw_radii(self, elements): radii = np.zeros((elements.shape[0]), dtype=np.float32) i = 0 for e in elements: radii[i] = VDW.radiusByElement(e) i += 1 return radii
def _vdw_radii(self, elements): radii = np.zeros((elements.shape[0]), dtype=np.float32) i = 0 for e in elements: radii[i] = VDW.radiusByElement(e) i = i + 1 return radii
def _guessMass( element ): from htmd.molecule.vdw import VDW return VDW.massByElement(element)
def _guessMass(element): from htmd.molecule.vdw import VDW return VDW.massByElement(element)