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__init__(self,
basename,
data0,
results0,
data1,
results1,
data2,
results2,
fep_type='lambda_hopping',
n_win=12,
charge_correction=None)
x.__init__(...) initializes x; see help(type(x)) for signature |
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| setup_alchem_properties(self) |
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| _determine_perturbation_type(self,
ref_ctid) |
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tuple(ref, mut), perturbation_type
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get_ark_results(self)
Function organizes and returns ARK abject |
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export(self,
filename=None)
Writes a file with SID results in them, so they can be read into SID
gui |
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ark_str(self,
str_in)
Sanitize ARK string, by removing the doubleqoutes |
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launch_SID(self,
traj_fn,
st2_fn,
eaf_fn)
This method launches analyze_trajectories, a backend for SID analysis |
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get_analysis(self,
fep_lambda)
This method generates an analysis input file, submits the analysis,
and returns an ARK object with results. |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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