gro_exp.ddb.read_exp

gro_exp.ddb.read_exp(filename, prop, temp, press=None, tol_temp=0, tol_p=0, p_nan=False, is_plot=False, is_print=False, area=[])

This function can read a DBB Excel file and returns the desired mean property at the specified temperature.

Parameters

filenamestring

Link to gromacs analyse output file

propstring

property which you would like consider

tempfloat

desired temperature

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_printbool, optional

print mean value, standard deviation and amount of data

arealist, optional

consider only the data in the specified area [a,b]

Returns

meanlist

mean value of the considered property by the

stdlist

standard deviation of the considered property

unitstring

string with the unit of the property

data_amountinteger

number of data points of the considered property

prop_veclist

list of all data points

ref_veclist

reference of the data points

tableobj

Pandas DataFrame with the selected data points