diff --git a/deepmd/descriptor/loc_frame.py b/deepmd/descriptor/loc_frame.py index 6240349c2f..4aedf8b247 100644 --- a/deepmd/descriptor/loc_frame.py +++ b/deepmd/descriptor/loc_frame.py @@ -33,9 +33,9 @@ class DescrptLocFrame (Descriptor) : - axis_rule[i*6+0]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+1]: type of the atom defining the first axis of type-i atom.\n\n\ - axis_rule[i*6+2]: index of the axis atom defining the first axis. Note that the neighbors with the same class and type are sorted according to their relative distance.\n\n\ - - axis_rule[i*6+3]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ + - axis_rule[i*6+3]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+4]: type of the atom defining the second axis of type-i atom.\n\n\ - - axis_rule[i*6+5]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance. + - axis_rule[i*6+5]: index of the axis atom defining the second axis. Note that the neighbors with the same class and type are sorted according to their relative distance. """ def __init__(self, rcut: float, diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index 49cf21de5b..daf4d644a8 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -107,9 +107,9 @@ def descrpt_local_frame_args (): - axis_rule[i*6+0]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+1]: type of the atom defining the first axis of type-i atom.\n\n\ - axis_rule[i*6+2]: index of the axis atom defining the first axis. Note that the neighbors with the same class and type are sorted according to their relative distance.\n\n\ -- axis_rule[i*6+3]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ +- axis_rule[i*6+3]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+4]: type of the atom defining the second axis of type-i atom.\n\n\ -- axis_rule[i*6+5]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.' +- axis_rule[i*6+5]: index of the axis atom defining the second axis. Note that the neighbors with the same class and type are sorted according to their relative distance.' return [ Argument("sel_a", list, optional = False, doc = doc_sel_a),