def bond_angle(self, i, j, k):
"""bond_angle(i, j, k) --> bond angle defined by atoms i, j, k.
Angle is calculated using the shortest ji and jk lengths with
respect to periodic boundary conditions.
i, j, k -- atom indices starting at 1
Return a tuple of (angle, angle_error), both values are in degrees.
Raises: ValueError if selected atom(s) does not exist
pdffit.unassignedError when no structure has been loaded
"""
rv = pdffit2.bond_angle(self._handle, i, j, k)
return rv
def bond_angle(self, i, j, k):
"""bond_angle(i, j, k) --> bond angle defined by atoms i, j, k.
Angle is calculated using the shortest ji and jk lengths with
respect to periodic boundary conditions.
i, j, k -- atom indices starting at 1
Return a tuple of (angle, angle_error), both values are in degrees.
Raises: ValueError if selected atom(s) does not exist
pdffit.unassignedError when no structure has been loaded
"""
rv = pdffit2.bond_angle(self._handle, i, j, k)
return rv
def bang(self, i, j, k):
"""bang(i, j, k) --> Show bond angle defined by atoms i, j, k.
No return value. Use bond_angle() to get the result.
Raises: ValueError if selected atom(s) does not exist
pdffit.unassignedError when no structure has been loaded
"""
angle, stdev = pdffit2.bond_angle(self._handle, i, j, k)
# indices should be already checked here by bond_angle
atom_symbols = self.get_atoms()
leader = " %s (#%i) - %s (#%i) - %s (#%i) = " % \
(atom_symbols[i-1], i, atom_symbols[j-1], j,
atom_symbols[k-1], k)
s = leader + _format_value_std(angle, stdev) + " degrees"
print >> output.stdout, s
return
def bang(self, i, j, k):
"""bang(i, j, k) --> Show bond angle defined by atoms i, j, k.
No return value. Use bond_angle() to get the result.
Raises: ValueError if selected atom(s) does not exist
pdffit.unassignedError when no structure has been loaded
"""
angle, stdev = pdffit2.bond_angle(self._handle, i, j, k)
# indices should be already checked here by bond_angle
atom_symbols = self.get_atoms()
leader = " %s (#%i) - %s (#%i) - %s (#%i) = " % \
(atom_symbols[i-1], i, atom_symbols[j-1], j,
atom_symbols[k-1], k)
s = leader + _format_value_std(angle, stdev) + " degrees"
print(s, file=output.stdout)
return
