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Analysis.Analysis --+ | RigidBodyTrajectory
Sets up a Rigid Body Trajectory analysis. A Subclass of nMOLDYN.Analysis.Analysis. Constructor: RigidBodyTrajectory(|parameters| = None) Arguments: - |parameters| -- a dictionnary of the input parameters, or 'None' to set up the analysis without parameters. * trajectory -- a trajectory file name or an instance of MMTK.Trajectory.Trajectory class. * timeinfo -- a string of the form 'first:last:step' where 'first' is an integer specifying the first frame number to consider, 'last' is an integer specifying the last frame number to consider and 'step' is an integer specifying the step number between two frames. * referenceframe -- an integer in [1,len(trajectory)] specifying which frame should be the reference. * stepwiserbt -- a string being one of 'Yes' or 'No' specifying whether the reference frame for frame i should be the frame i - 1 ('Yes') or should be a fixed frame defined with |referenceframe| ('No'). * group -- a selection string specifying the groups of atoms on which the rigid body trajectory will be defined. (each group being a rigid body). * rbt -- the output NetCDF file name. * pyroserver -- a string specifying if Pyro will be used and how to run the analysis. Running modes: - To run the analysis do: a.runAnalysis() where a is the analysis object. - To estimate the analysis do: a.estimateAnalysis() where a is the analysis object. - To save the analysis to 'file' file name do: a.saveAnalysis(file) where a is the analysis object.
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Inherited from |
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inputParametersNames = 'trajectory', 'timeinfo', 'referencefra
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shortName = 'RBT'
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canBeEstimated = True
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The constructor. Insures that the class can not be instanciated directly from here.
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Initializes the analysis (e.g. parses and checks input parameters, set some variables ...). |
Calculates the contribution for one group.
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Finalizes the calculations (e.g. averaging the total term, output files creations ...). |
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inputParametersNames
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