如何存储在内存中的分子？ [英] How to store molecules in memory?

问题描述

我要存储分子在内存中。这些可以是简单的分子：

I want to store molecules in memory. These can be simple molecules:

Methane (CH4)
C-H bond-length: 108.7 pm
H-H angle: 109 degrees

但也更复杂的分子，如对乙酰氨基酚（C8H9NO2）：结果

But also more complex molecules, like paracetamol (C8H9NO2):

如何能存储分子在内存中，包括所有债券长度和角度？

How can I store molecules in memory, including all bond-lengths and angles?

一个好主意，存储原子结构数组中的？还是有更好的办法？

A good idea to store atom-structs in an array? Or is there a better way?

推荐答案

它看起来像某种图形数据结构：

It looks like some kind of graph data structure:

• 的分子有一组原子


• 原子被键连接：
  
  
  
  • 的债券可以是双人，单人或特里普尔
  
  
  • 债券的长度
  
  
  • 债券有一个角度
  
  

  通常你会存储图作为节点（原子）的阵列和边缘（债券）的数组。节点和边都希望能有指针结构。

  Typically you'd store a graph as an array of nodes (atoms) and an array of edges (bonds). Nodes and edges would both be pointers to structs.

  一个节点（原子）将存储的元素。

  A node (atom) would store the element.

  的边缘（键）将存储以下字段：

  An edge (bond) would store the following fields:

  
  
  • 一对指针到节点
  
  
  • 该类型的债券（双/单）
  
  
  • 键长和角度
  
  

  因为它不是一个有向图，你的数据结构会考虑A和B之间的边缘等同于B和A也就是说，对于一个给定的原子对之间的边缘，你会期望你的优势阵列包含从A边缘到B，从来没有从B到A

  Since it's not a directed graph, your data structure would consider an edge between A and B to be equivalent to an edge between B and A. That is, for a given pair of atoms, you'd expect your edge array to contain an edge from A to B and never from B to A.

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