pyNNsMD.scaler package

Submodules

pyNNsMD.scaler.base module

class pyNNsMD.scaler.base.ScalerBase(**kwargs)[source]

Bases: object

fit(**kwargs)[source]
fit_transform(**kwargs)[source]
classmethod from_config(config)[source]
get_config()[source]
inverse_transform(**kwargs)[source]
load(file_path)[source]
save(file_path)[source]
transform(**kwargs)[source]

pyNNsMD.scaler.energy module

class pyNNsMD.scaler.energy.EnergyGradientStandardScaler(scaler_module='energy', use_energy_mean=True, use_energy_std=True, use_x_std=False, use_x_mean=False)[source]

Bases: pyNNsMD.scaler.base.ScalerBase

fit(x=None, y=None)[source]
fit_transform(x=None, y=None)[source]
get_config()[source]
inverse_transform(x=None, y=None)[source]
load_weights(file_path)[source]
print_params_info()[source]
save_weights(file_path)[source]
transform(x=None, y=None)[source]
class pyNNsMD.scaler.energy.EnergyStandardScaler(scaler_module='energy', use_energy_mean=True, use_energy_std=True, use_x_std=False, use_x_mean=False)[source]

Bases: pyNNsMD.scaler.base.ScalerBase

fit(x=None, y=None)[source]
fit_transform(x=None, y=None)[source]
get_config()[source]
inverse_transform(x=None, y=None)[source]
load_weights(file_path)[source]
print_params_info()[source]
save_weights(file_path)[source]
transform(x=None, y=None)[source]
class pyNNsMD.scaler.energy.GradientStandardScaler(scaler_module='energy', use_x_std=False, use_x_mean=False, use_gradient_std=True, use_gradient_mean=True)[source]

Bases: pyNNsMD.scaler.base.ScalerBase

fit(x, y)[source]
fit_transform(x=None, y=None)[source]
get_config()[source]
inverse_transform(x=None, y=None)[source]
load_weights(file_path)[source]
print_params_info()[source]
save_weights(file_path)[source]
transform(x=None, y=None)[source]

pyNNsMD.scaler.nac module

class pyNNsMD.scaler.nac.NACStandardScaler(use_x_std=False, use_x_mean=False, use_nac_std=True, use_nac_mean=True, scaler_module='nac')[source]

Bases: pyNNsMD.scaler.base.ScalerBase

fit(x, y)[source]
fit_transform(x=None, y=None)[source]
get_config()[source]
inverse_transform(x=None, y=None)[source]
load_weights(file_path)[source]
print_params_info()[source]
save_weights(file_path)[source]
transform(x=None, y=None)[source]

Module contents