Package schrodinger :: Package trajectory :: Module desmondsimulation :: Class DesmondSimulation
[hide private]
[frames] | no frames]

Class DesmondSimulation

Known Subclasses:

Instance Methods [hide private]
 
__init__(self, cmsfile, trjfile)
 
getFrame(self, n)
 
getFrameTime(self, n)
return chemical time of frame n.
 
getTimes(self)
return all chemical times that associate with this trajectory.
 
writeCms(self, cmsfilename, n)
Write a cms file with coordinate and velocity from the specified frame.
 
getFrameStructure(self, n)
Return a schrodinger.structure.Structure object with coordinate, velocity and box properties for frame n.
 
analyze(self, analysis_tools)
Properties [hide private]
  total_frame
Total number of frames.
  charge
Charges of individual atoms in the structure.
  mass
Mass of individual atoms in the structure.
  total_mass
Total mass of all atoms in the structure.
  frame_iter
Property Details [hide private]

total_frame

Total number of frames.

Get Method:
unreachable.total_frame(self) - Total number of frames.

charge

Charges of individual atoms in the structure.

Get Method:
unreachable.charge(self) - Charges of individual atoms in the structure.

mass

Mass of individual atoms in the structure.

Get Method:
unreachable.mass(self) - Mass of individual atoms in the structure.

total_mass

Total mass of all atoms in the structure.

Get Method:
unreachable.total_mass(self) - Total mass of all atoms in the structure.

frame_iter

Get Method:
unreachable.frame_iter(self)