Python AbstractDihedralTypeの例

コード例 #1

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              xi=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole * units.radians **(-2),
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.xi = xi
     self.k = k

コード例 #2

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              theta=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.theta = theta
     self.k = k

コード例 #3

ファイル: trig_dihedral_type.py プロジェクト: ctk3b/InterMol

 def __init__(
     self,
     bondingtype1,
     bondingtype2,
     bondingtype3,
     bondingtype4,
     phi=0.0 * units.degrees,
     fc0=0.0 * units.kilojoules_per_mole,
     fc1=0.0 * units.kilojoules_per_mole,
     fc2=0.0 * units.kilojoules_per_mole,
     fc3=0.0 * units.kilojoules_per_mole,
     fc4=0.0 * units.kilojoules_per_mole,
     fc5=0.0 * units.kilojoules_per_mole,
     fc6=0.0 * units.kilojoules_per_mole,
     improper=False,
 ):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.phi = phi
     self.fc0 = fc0
     self.fc1 = fc1
     self.fc2 = fc2
     self.fc3 = fc3
     self.fc4 = fc4
     self.fc5 = fc5
     self.fc6 = fc6

コード例 #4

ファイル: proper_periodic_dihedral_type.py プロジェクト: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              phi=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole,
              multiplicity=0.0 * units.dimensionless,
              weight=0.0 * units.dimensionless,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.phi = phi
     self.k = k
     self.multiplicity = multiplicity
     self.weight = weight

コード例 #5

ファイル: bending_torsion_dihedral_type.py プロジェクト: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              a0=0.0 * units.kilojoules_per_mole,
              a1=0.0 * units.kilojoules_per_mole,
              a2=0.0 * units.kilojoules_per_mole,
              a3=0.0 * units.kilojoules_per_mole,
              a4=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.a0 = a0
     self.a1 = a1
     self.a2 = a2
     self.a3 = a3
     self.a4 = a4

コード例 #6

ファイル: fourier_dihedral_type.py プロジェクト: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              c1=0.0 * units.kilojoules_per_mole,
              c2=0.0 * units.kilojoules_per_mole,
              c3=0.0 * units.kilojoules_per_mole,
              c4=0.0 * units.kilojoules_per_mole,
              c5=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.c1 = c1
     self.c2 = c2
     self.c3 = c3
     self.c4 = c4
     self.c5 = c5

コード例 #7

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              bondingtype4,
              phi=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole,
              multiplicity=0.0 * units.dimensionless,
              weight=0.0 * units.dimensionless,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2,
                                   bondingtype3, bondingtype4, improper)
     self.phi = phi
     self.k = k
     self.multiplicity = multiplicity
     self.weight = weight

コード例 #8

ファイル: rb_dihedral_type.py プロジェクト: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
              C0=0.0 * units.kilojoules_per_mole,
              C1=0.0 * units.kilojoules_per_mole,
              C2=0.0 * units.kilojoules_per_mole,
              C3=0.0 * units.kilojoules_per_mole,
              C4=0.0 * units.kilojoules_per_mole,
              C5=0.0 * units.kilojoules_per_mole,
              C6=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
     self.C0 = C0
     self.C1 = C1
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4
     self.C5 = C5
     self.C6 = C6

コード例 #9

ファイル: bending_torsion_dihedral_type.py プロジェクト: maaren/InterMol

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              bondingtype4,
              a0=0.0 * units.kilojoules_per_mole,
              a1=0.0 * units.kilojoules_per_mole,
              a2=0.0 * units.kilojoules_per_mole,
              a3=0.0 * units.kilojoules_per_mole,
              a4=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2,
                                   bondingtype3, bondingtype4, improper)
     self.a0 = a0
     self.a1 = a1
     self.a2 = a2
     self.a3 = a3
     self.a4 = a4

コード例 #10

ファイル: fourier_dihedral_type.py プロジェクト: zhul9311/InterMol

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              bondingtype4,
              c1=0.0 * units.kilojoules_per_mole,
              c2=0.0 * units.kilojoules_per_mole,
              c3=0.0 * units.kilojoules_per_mole,
              c4=0.0 * units.kilojoules_per_mole,
              c5=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2,
                                   bondingtype3, bondingtype4, improper)
     self.c1 = c1
     self.c2 = c2
     self.c3 = c3
     self.c4 = c4
     self.c5 = c5

コード例 #11

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              bondingtype4,
              C0=0.0 * units.kilojoules_per_mole,
              C1=0.0 * units.kilojoules_per_mole,
              C2=0.0 * units.kilojoules_per_mole,
              C3=0.0 * units.kilojoules_per_mole,
              C4=0.0 * units.kilojoules_per_mole,
              C5=0.0 * units.kilojoules_per_mole,
              C6=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2,
                                   bondingtype3, bondingtype4, improper)
     self.C0 = C0
     self.C1 = C1
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4
     self.C5 = C5
     self.C6 = C6

コード例 #12

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              bondingtype4,
              phi=0.0 * units.degrees,
              fc0=0.0 * units.kilojoules_per_mole,
              fc1=0.0 * units.kilojoules_per_mole,
              fc2=0.0 * units.kilojoules_per_mole,
              fc3=0.0 * units.kilojoules_per_mole,
              fc4=0.0 * units.kilojoules_per_mole,
              fc5=0.0 * units.kilojoules_per_mole,
              fc6=0.0 * units.kilojoules_per_mole,
              improper=False):
     AbstractDihedralType.__init__(self, bondingtype1, bondingtype2,
                                   bondingtype3, bondingtype4, improper)
     self.phi = phi
     self.fc0 = fc0
     self.fc1 = fc1
     self.fc2 = fc2
     self.fc3 = fc3
     self.fc4 = fc4
     self.fc5 = fc5
     self.fc6 = fc6