Package schrodinger :: Package trajectory :: Module BondRotator :: Class BondRotator

Class BondRotator

object --+
         |
        BondRotator

perform RB scan

Instance Methods

[hide private]

__init__(self, st, rb_atoms, angle_diff=10, ff=16, debug=False, canonicalize=True)
x.__init__(...) initializes x; see help(type(x)) for signature

potential(self, conf=None, degree=True)
get potential energy corresponding to 'conf'

_scan(self, canonicalize=True)

getRotEnergy(self, offset=False)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, st, rb_atoms, angle_diff=10, ff=16, debug=False, canonicalize=True)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__

potential(self, conf=None, degree=True)

get potential energy corresponding to 'conf'

Parameters:

conf (float
@rtype float
) - conformation in degrees to get corresponding potential

Class BondRotator

__init__(self, st, rb_atoms, angle_diff=10, ff=16, debug=False, canonicalize=True) (Constructor)

potential(self, conf=None, degree=True)

init(self, st, rb_atoms, angle_diff=10, ff=16, debug=False, canonicalize=True)
(Constructor)