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issue

It's a little complicated...

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Problem type
Specifications and Common Mistakes

- Specifications and Common Mistakes:

- Misspellings or punctuation mistakes,incorrect formulas, abnormal display.

- Incorrect links, empty cells, or wrong formats.

- Chinese characters in English context.

- Minor inconsistencies between the UI and descriptions.

- Low writing fluency that does not affect understanding.

- Incorrect version numbers, including software package names and version numbers on the UI.

Usability

- Usability:

- Incorrect or missing key steps.

- Missing main function descriptions, keyword explanation, necessary prerequisites, or precautions.

- Ambiguous descriptions, unclear reference, or contradictory context.

- Unclear logic, such as missing classifications, items, and steps.

Correctness

- Correctness:

- Technical principles, function descriptions, supported platforms, parameter types, or exceptions inconsistent with that of software implementation.

- Incorrect schematic or architecture diagrams.

- Incorrect commands or command parameters.

- Incorrect code.

- Commands inconsistent with the functions.

- Wrong screenshots.

- Sample code running error, or running results inconsistent with the expectation.

Risk Warnings

- Risk Warnings:

- Lack of risk warnings for operations that may damage the system or important data.

Content Compliance

- Content Compliance:

- Contents that may violate applicable laws and regulations or geo-cultural context-sensitive words and expressions.

- Copyright infringement.

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Problem description

Describe the bug so that we can quickly locate the problem.

sponge.colvar

API Name

Description

Supported Platforms

sponge.colvar.AllAtoms

All atoms of the simulation system.

Ascend GPU

sponge.colvar.AtomsBase

Base class for specific atoms group, used as the "atoms group module" in MindSPONGE.

Ascend GPU

sponge.colvar.Atoms

Specific atoms group initialized using an array of atomic indices.

Ascend GPU

sponge.colvar.BatchedAtoms

A batched version of Atoms Cell.

Ascend GPU

sponge.colvar.Center

Center of specific atoms

Ascend GPU

sponge.colvar.Group

Group of atoms.

Ascend GPU

sponge.colvar.Position

Virtual atom(s) in fixed position(s).

Ascend GPU

sponge.colvar.BatchedPosition

Virtual atom(s) in fixed position(s) with batched coordinate

Ascend GPU

sponge.colvar.Vector

Vector between specific atoms or virtual atoms.

Ascend GPU

sponge.colvar.Angle

Colvar for angle.

Ascend GPU

sponge.colvar.ConstantValue

Constant value.

Ascend GPU CPU

sponge.colvar.Distance

Colvar for distance.

Ascend GPU

sponge.colvar.Torsion

Colvar for torsional (dihedral) angle.

Ascend GPU

sponge.colvar.Volume

Volume of simulation system.

Ascend GPU

sponge.colvar.CombineCV

Polynomial combination of a set of Colvar si with shape (S_1, S_2, ..., S_n).

Ascend GPU

sponge.colvar.ColvarCombine

See CombineCV.

Ascend GPU

sponge.colvar.CosCV

Cosine of collective variables (CVs) s(R).

Ascend GPU

sponge.colvar.FunctionCV

A composite Colvar that combines a set of collective variables (CVs) si(R) using a custom function f(s1(R),s2(R),...,si(R)).

Ascend GPU

sponge.colvar.SinCV

Sine of collective variables (CVs) s(R).

Ascend GPU

sponge.colvar.TransformCV

Transformation of the values of the a collective variable s(R) using a specific functions f(x).

Ascend GPU

sponge.colvar.Colvar

Base class for generalized collective variables (CVs) s(R).

Ascend GPU

sponge.colvar.ColvarGroup

Concatenate a group of Colvar classes into one Colvar class

Ascend GPU

sponge.colvar.get_colvar

get group of collective variables.

To Be Developed

sponge.colvar.get_atoms

get atom(s) or group.

To Be Developed