seminar:atom_object
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両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン | ||
seminar:atom_object [2020/08/18 14:00] – [Data descriptors defined here:] kimi | seminar:atom_object [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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行 17: | 行 17: | ||
Atom | Atom | ||
- | < | + | ===== class Atom(__builtin__.object) |
- | class Atom(__builtin__.object) | + | |
Class for representing a single atom. | Class for representing a single atom. | ||
- | Parameters: | + | ==== Parameters: |
+ | |||
+ | ^Name^Type^Description^ | ||
+ | |'' | ||
+ | |'' | ||
+ | |'' | ||
+ | |'' | ||
+ | |'' | ||
+ | |'' | ||
+ | |'' | ||
- | symbol: | + | ==== Methods defined here: ==== |
- | Can be a chemical symbol (str) or an atomic number (int). | + | |
- | position: | + | < |
- | Atomi position. | + | |
- | tag: int | + | |
- | Special purpose tag. | + | |
- | momentum: | + | |
- | Momentum for atom. | + | |
- | mass: | + | |
- | Atomic mass in atomic units. | + | |
- | magmom: | + | |
- | Magnetic moment. | + | |
- | charge: | + | |
- | Atomic charge. | + | |
- | + | ||
- | + | ||
- | Methods defined here: | + | |
__init__(self, | __init__(self, | ||
__repr__(self) | __repr__(self) | ||
行 69: | 行 64: | ||
set_symbol(self, | set_symbol(self, | ||
set_tag(self, | set_tag(self, | ||
- | </ | + | </ |
==== Data descriptors defined here: ==== | ==== Data descriptors defined here: ==== | ||
- | ; atoms ; | + | ; atoms : |
- | ; charge : | + | ; charge : Atomic charge |
- | ; data | + | ; data : |
- | ; index | + | ; index : |
- | magmom | + | ; '' |
- | Initial magnetic moment | + | ; '' |
- | mass | + | ; '' |
- | Atomic mass | + | ; '' |
- | momentum | + | ; '' |
- | XYZ-momentum | + | ; '' |
- | number | + | ; '' |
- | Atomic number | + | ; '' |
- | position | + | ; '' |
- | XYZ-coordinates | + | ; '' |
- | symbol | + | |
- | Chemical symbol | + | |
- | tag | + | |
- | Integer tag | + | |
- | x | + | |
- | X-coordinate | + | |
- | ;y | + | |
- | : | + | |
- | ;z | + | |
- | : | + | |
===== Functions ===== | ===== Functions ===== | ||
- | | + | |
- | | + | |
===== Data ===== | ===== Data ===== |
seminar/atom_object.1597726811.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)