gro_exp.ddb.read_exp_temp_vec¶
- gro_exp.ddb.read_exp_temp_vec(filename, temp_vec, prop, press, tol_temp=0.2, tol_p=10000, p_nan=True, is_plot=True, is_display=False)¶
This function can read a DBB Excel file and returns the mean property of the specified temperatures.
- Parameters
- filenamestring
Link to gromacs analyse output file
- tempfloat
desired temperature
- propstring
property which you would like consider
- pressfloat
desired pressure
- tol_tempfloat, optional
tolerance for the target temperature
- tol_pfloat, optional
tolerance for target pressure
- p_nanbool, optional
consider all data points which has no specified pressure
- is_plotbool, optional
plot the values
- is_display: bool, optional
show pandas DataFrame
- Returns
- datadictonary
dictonary with the mean property, standard deviation and number of data points for the specified temperatures
- prop_dictdictonary
dictonary with all data points for the specified temperatures