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__init__(self,
relax)
Class used to create and process input and output for the program
Modelfree 4. |
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create(self,
run,
dir,
force,
diff_search,
sims,
sim_type,
trim,
steps,
constraints,
nucleus,
atom1,
atom2)
Function for creating the Modelfree4 input files. |
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create_mfdata(self,
i,
file)
Create the Modelfree4 input file 'mfmodel'. |
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create_mfin(self,
file)
Create the Modelfree4 input file 'mfin'. |
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create_mfmodel(self,
i,
file)
Create the Modelfree4 input file 'mfmodel'. |
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create_mfpar(self,
i,
file)
Create the Modelfree4 input file 'mfpar'. |
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create_run(self,
file)
Create the script 'run.sh' for the execution of Modelfree4. |
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extract(self,
run,
dir)
Function for extracting the Modelfree4 results out of the 'mfout'
file. |
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get_chi2(self,
sims,
mfout,
res)
Extract the chi-squared data from the mfout file. |
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get_mf_data(self,
data_type,
mfout,
res)
Extract the model-free data from the mfout file. |
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open_file(self,
file_name)
Function for opening a file to write to. |
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