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)
