Class to find and contain the information in a Desmond .ene file.
Also does comparisons based on:
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filename=None,
tol=10.0) |
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filename(self,
filename=None)
Gets and sets the filename. |
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load_system(self,
filename)
Loads the information from file filename into the EneFile object. |
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quantity_average(self,
quantity)
Finds the average of a quantity. |
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compare_files(self,
other)
Compares two EneFile objects based on units, initial and final
energy, number of time points and the total duration of the
simulation, and also the temperature profile of the simulation. |
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compare_units(self,
other)
Compares two EneFile objects based on whether the quantities are
measured in the same units in both files. |
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compare_quantity(self,
other,
quantity="E")
Compares two EneFile objects based on the initial and final and
average value of a named quantity. |
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compare_times(self,
other)
Compares two EneFile objects based on the number of points in each
simulation as well as the final time point. |
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compare_temperature_profile(self,
other)
Compares two EneFile objects based on the temperatures at each
timepoint. |
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