AlexandriaChemistry / AlexandriaChemistry/ACT
Exclusion number in VANDERWAALS is ignored
- 主要語言
- C++
- 星號
- 18
- 分支
- 3
- 平均合併
- 42 分鐘
- 30 天內合併 PR
- 12
描述
The code to generate exclusions uses the nexcl value in the ELECTROSTATICS for both that and VANDERWAALS
```
auto myItype = InteractionType::ELECTROSTATICS;
if (!ffOption(*pd, myItype, "nexcl", &nexcl))
{
msghandler->fatal(gmx::formatString("The number of exclusions is not specified for %s in %s", interactionTypeToString(myItype).c_str(), pd->filename().c_str()));
}
auto exclusions = generateExclusions(msghandler, nexcl);
makePairs(msghandler, pd, InteractionType::VDW, exclusions);
makePairs(msghandler, pd, InteractionType::ELECTROSTATICS, exclusions);
```
so if the nexcl are different, the result would be incorrect.
貢獻指南
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研究方向
Locate the exclusion-generation code containing the shown nexcl lookup and read how interaction types are handled around generateExclusions and makePairs. Compare the VANDERWAALS and ELECTROSTATICS configuration paths, then verify that differing nexcl values produce the intended exclusions for each interaction type.
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評估
- 技術堆疊
- cpp
- 領域
- tooling
- Issue 類型
- 缺陷
- 難度
- 2/5
- 預估耗時
- 1-3 小時
- 活躍度
- 冷清
- 描述清晰度
- 基本清楚
- 新手友好度
- 68/100