diff --git a/MDRefine/data_loading.py b/MDRefine/data_loading.py index b4ca275..62c49a4 100644 --- a/MDRefine/data_loading.py +++ b/MDRefine/data_loading.py @@ -173,7 +173,7 @@ class data_global_class: String with the path of the directory with input files. -------- - Returns: + Returns -------- system_names : list List of names of the investigated molecular systems. @@ -235,7 +235,10 @@ class data_class: Name of the molecular system taken into account. -------- - Returns: + + Output + + Parameters -------- temperature : float Value for the temperature at which the trajectory is simulated. @@ -435,7 +438,7 @@ class data_cycle_class: Dictionary for the information about the temperature of `cycle_name` thermodynamic cycle. -------- - Returns: + Returns -------- gexp_DDG : list List of two elements: the experimental value and uncertainty of the Delta Delta G. diff --git a/MDRefine/hyperminimizer.py b/MDRefine/hyperminimizer.py index 59a7bf1..a46aaef 100644 --- a/MDRefine/hyperminimizer.py +++ b/MDRefine/hyperminimizer.py @@ -556,7 +556,10 @@ def hyper_function( Number of parallel jobs. -------- - Returns: + + Output + + Parameters -------- tot_chi2: float diff --git a/MDRefine/loss_and_minimizer.py b/MDRefine/loss_and_minimizer.py index 1b85ce5..b9828cc 100644 --- a/MDRefine/loss_and_minimizer.py +++ b/MDRefine/loss_and_minimizer.py @@ -125,7 +125,9 @@ def normalize_observables(gexp, g, weights=None): Numpy 1-dimensional array, by default `None` (namely, equal weight for each frame). -------- - Returns: + Output + + Parameters: -------- norm_g, norm_gexp : dict Dictionaries for normalized g and gexp. @@ -258,7 +260,9 @@ def compute_chi2(ref, weights, g, gexp, if_separate=False): `name_type + ' UPPER'`), needed for minimizations with double bounds. -------- - Returns: + Output + + Parameters: -------- This tool returns 4 variables: 3 dictionaries (with keys running over different kinds of observables) and 1 float: @@ -350,7 +354,10 @@ def compute_DeltaDeltaG_terms(data, logZ_P): logZ_P : dict Dictionary for logarithm of the partition function Z_P, namely, average value of e^{-V_\phi(x)/temperature} over the original ensemble. -------- - Returns: + + Output + + Parameters: -------- new_av_DG : dict Dictionary of reweighted averages of Delta G. @@ -1312,7 +1319,10 @@ def select_traintest( with shape `(n_frames, n_replicas)` containing numbers from 0 to `n_replicas - 1` which indicate corresponding temperatures (for each replica index in `axis=1`). -------- - Returns: + + Output + + Parameters: -------- data_train, data_test : class instances Class instances for training and test data; `data_test` includes: