diff --git a/espaloma/mm/energy.py b/espaloma/mm/energy.py index 17ee1fa5..0a9e687f 100644 --- a/espaloma/mm/energy.py +++ b/espaloma/mm/energy.py @@ -162,11 +162,16 @@ def apply_improper_torsion(nodes, suffix=""): } else: + n_multi = nodes.data["k%s" % suffix].shape[-1] + periodicity=list(range(1, n_multi+1)) + phases=[0.0 for _ in range(n_multi)] return { "u%s" % suffix: esp.mm.torsion.periodic_torsion( x=nodes.data["x"], k=nodes.data["k%s" % suffix], + phases=phases, + periodicity=periodicity, ) } diff --git a/espaloma/nn/readout/janossy.py b/espaloma/nn/readout/janossy.py index 03f8c184..8abb38c5 100644 --- a/espaloma/nn/readout/janossy.py +++ b/espaloma/nn/readout/janossy.py @@ -185,7 +185,7 @@ def __init__( config, in_features, out_features={ - "k": 6, + "k": 2, }, out_features_dimensions=-1, ): @@ -303,7 +303,7 @@ def __init__( config, in_features, out_features={ - "k": 6, + "k": 2, }, out_features_dimensions=-1, ): diff --git a/espaloma/nn/sequential.py b/espaloma/nn/sequential.py index f9cb56ee..4f1ef620 100644 --- a/espaloma/nn/sequential.py +++ b/espaloma/nn/sequential.py @@ -81,7 +81,7 @@ class Sequential(torch.nn.Module): A sequence of numbers (for units) and strings (for activation functions) denoting the configuration of the sequential model. - feature_units : int(default=117) + feature_units : int(default=114) The number of input channels. Methods