Beispiel #1
0
 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
Beispiel #2
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 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
Beispiel #3
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 def _guessMass( element ):
     from htmd.molecule.vdw import VDW
     return VDW.massByElement(element)
Beispiel #4
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 def _guessMass(element):
     from htmd.molecule.vdw import VDW
     return VDW.massByElement(element)