Esempi in Python per AbstractPairType

Esempio n. 1

File: lj_sigeps_pair_type.py Progetto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              sigma=0.0 * units.nanometers,
              epsilon=0.0 * units.kilojoules_per_mole,
              scaleLJ=None, scaleQQ=None, long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)
     self.sigma = sigma
     self.epsilon = epsilon

Esempio n. 2

File: lj_c_pair_type.py Progetto: zhul9311/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
              C12=0.0 * units.kilojoules_per_mole * units.nanometers ** (12),
              scaleLJ=None, scaleQQ=None, long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)
     self.C6 = C6
     self.C12 = C12

Esempio n. 3

 def __init__(self,
              bondingtype1,
              bondingtype2,
              scaleLJ=None,
              scaleQQ=None,
              long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ,
                               scaleQQ, long)

Esempio n. 4

File: ljq_c_pair_type.py Progetto: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              qi=0.0 * units.elementary_charge,
              qj=0.0 * units.elementary_charge,
              C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
              C12=0.0 * units.kilojoules_per_mole * units.nanometers ** (12),
              scaleLJ=None, scaleQQ=None, long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)
     self.qi = qi
     self.qj = qj
     self.C6 = C6
     self.C12 = C12

Esempio n. 5

File: ljq_sigeps_pair_type.py Progetto: zhul9311/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              qi=0.0 * units.elementary_charge,
              qj=0.0 * units.elementary_charge,
              sigma=0.0 * units.nanometers,
              epsilon=0.0 * units.kilojoules_per_mole,
              scaleLJ=None, scaleQQ=None, long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)
     self.qi = qi
     self.qj = qj
     self.sigma = sigma
     self.epsilon = epsilon

Esempio n. 6

File: ljq_c_pair_type.py Progetto: zhul9311/InterMol

 def __init__(self,
              bondingtype1,
              bondingtype2,
              qi=0.0 * units.elementary_charge,
              qj=0.0 * units.elementary_charge,
              C6=0.0 * units.kilojoules_per_mole * units.nanometers**(6),
              C12=0.0 * units.kilojoules_per_mole * units.nanometers**(12),
              scaleLJ=None,
              scaleQQ=None,
              long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ,
                               scaleQQ, long)
     self.qi = qi
     self.qj = qj
     self.C6 = C6
     self.C12 = C12

Esempio n. 7

File: lj_default_pair_type.py Progetto: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, scaleLJ=None, scaleQQ=None, long=False):
     AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)