sponge.function

API Name	Description	Supported Platforms
sponge.function.calc_angle_by_vectors	Compute angle between two vectors.	Ascend GPU
sponge.function.calc_angle_nopbc	Compute angle \(\angle{ABC}\) formed by the position coordinates of three positions	Ascend GPU
sponge.function.calc_angle_pbc	Compute angle \(\angle{ABC}\) formed by the position coordinates of three positions	Ascend GPU
sponge.function.calc_angle	Compute angle formed by three positions \(A\), \(B\) and \(C\) with or without periodic boundary condition.	Ascend GPU
sponge.function.calc_distance_nopbc	Compute distance between position A and B without perodic bundary condition.	Ascend GPU
sponge.function.calc_distance_pbc	Compute distance between position \(A\) and \(B\) at perodic bundary condition.	Ascend GPU
sponge.function.calc_distance	Compute distance between position \(A\) and \(B\).	Ascend GPU
sponge.function.calc_torsion_by_vectors	Compute torsion angle formed by two direction vectors \(\vec{v_1}\) and \(\vec{v_2}\)	Ascend GPU
sponge.function.calc_torsion_nopbc	Compute torsion angle A-B-C-D formed by four positions \(A\), \(B\), \(C\) and \(D\) without periodic boundary condition.	Ascend GPU
sponge.function.calc_torsion_pbc	Compute torsion angle A-B-C-D formed by four positions \(A\), \(B\), \(C\) and \(D\) at periodic boundary condition.	Ascend GPU
sponge.function.calc_torsion	Compute torsion angle \(A-B-C-D\) formed by four positions \(A\), \(B\), \(C\) and \(D\)	Ascend GPU
sponge.function.calc_vector_nopbc	Compute vector from initial point to terminal point without perodic bundary condition.	Ascend GPU
sponge.function.calc_vector_pbc	Compute vector from initial point to terminal point at perodic bundary condition.	Ascend GPU
sponge.function.calc_vector	Compute vector from initial point to terminal point.	Ascend GPU
sponge.function.energy_convert	convert energy according to difference units.	Ascend GPU CPU
sponge.function.Energy	Energy.	Ascend GPU CPU
sponge.function.gather_value	Gather value from the last axis (axis=-1) of the tensor according to index.	Ascend GPU
sponge.function.gather_vector	Gather vector from the penultimate axis (axis=-2) of the tensor according to index.	Ascend GPU
sponge.function.get_energy_ref	get energy reference.	Ascend GPU CPU
sponge.function.get_energy_unit_name	get the name of energy unit.	Ascend GPU CPU
sponge.function.get_energy_unit	get energy unit.	Ascend GPU CPU
sponge.function.get_integer	get integer type of the input value	Ascend GPU CPU
sponge.function.get_length_ref	get length reference.	Ascend GPU CPU
sponge.function.get_length_unit_name	get name of length unit.	Ascend GPU CPU
sponge.function.get_length_unit	get length unit.	Ascend GPU CPU
sponge.function.get_ndarray	get ndarray type of the input value	Ascend GPU CPU
sponge.function.GetDistance	The class to calculate distance with or without PBC box	To Be Developed
sponge.function.GetDistanceShift	Module for calculating B matrix whose dimensions are: C.	To Be Developed
sponge.function.GetShiftGrad	Module for calculating the differentiation of B matrix whose dimensions are: K*N*D.	To Be Developed
sponge.function.GetVector	The class to get vector with or without PBC box	To Be Developed
sponge.function.length_convert	convert length according to different units.	Ascend GPU CPU
sponge.function.Length	Length.	Ascend GPU CPU
sponge.function.pbc_box_reshape	Reshape the pbc_box as the same ndim.	Ascend GPU
sponge.function.pbc_image	calculate the periodic image of the PBC box	Ascend GPU
sponge.function.set_global_length_unit	set global length unit.	Ascend GPU CPU
sponge.function.set_global_energy_unit	set global energy unit.	Ascend GPU CPU
sponge.function.set_global_units	set global units.	Ascend GPU CPU
sponge.function.Units	Unit class to record and convert the length and energy units.	Ascend GPU CPU
sponge.function.vector_in_pbc	Make the value of vector \(\vec{v}\) at a single PBC box \(\vec{L}\).	Ascend GPU
sponge.function.VelocityGenerator	A class to generate velocities for atoms in system according to temperature	To Be Developed