dcg-sci-tool 0.1.0__tar.gz

dcg_sci_tool-0.1.0/PKG-INFO

@@ -0,0 +1,18 @@
+Metadata-Version: 2.4
+Name: dcg-sci-tool
+Version: 0.1.0
+Summary: Scientific computing tools for data analysis.
+Project-URL: Homepage, https://github.com/yourusername/dcg-sci-tool
+Project-URL: Bug Tracker, https://github.com/yourusername/dcg-sci-tool/issues
+Author-email: colindong <dcg899@163.com>
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Requires-Python: >=3.7
+Description-Content-Type: text/markdown
+
+# Summation Tool
+
+A lightweight Python library to compute the sum of integers from 1 to n efficiently using Gauss's formula.
+
+## Installation 

dcg_sci_tool-0.1.0/README.md

@@ -0,0 +1,5 @@
+# Summation Tool
+
+A lightweight Python library to compute the sum of integers from 1 to n efficiently using Gauss's formula.
+
+## Installation 

dcg_sci_tool-0.1.0/pyproject.toml

@@ -0,0 +1,26 @@
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[project]
+name = "dcg-sci-tool"  # ⚠️ 关键：你必须改一个全球唯一的名字！例如加你的用户名后缀：summation-tool-alice
+version = "0.1.0"
+authors = [
+  { name="colindong", email="dcg899@163.com" },
+]
+description = "Scientific computing tools for data analysis."
+readme = "README.md"
+requires-python = ">=3.7"
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+dependencies = []  # 本项目没有依赖
+
+[project.urls]
+"Homepage" = "https://github.com/yourusername/dcg-sci-tool"
+"Bug Tracker" = "https://github.com/yourusername/dcg-sci-tool/issues"
+
+[tool.hatch.build.targets.wheel]
+packages = ["src/dcg-sci-tool"]

dcg_sci_tool-0.1.0/src/dcg-sci-tool/__init__.py

@@ -0,0 +1,9 @@
+"""
+dcg-sci-tool is a Python package that provides utility functions for scientific computing. It includes functions for summing numbers to a target value and extracting atom types from molecular data. This package is designed to be easy to use and integrate into various scientific workflows.
+"""
+
+from .sum_to_n import sum_to_n
+from .extract_atom_types import extract_atom_types
+
+__version__ = "0.1.0"
+__all__ = ["sum_to_n", "extract_atom_types"]

dcg_sci_tool-0.1.0/src/dcg-sci-tool/extract_atom_types.py

@@ -0,0 +1,34 @@
+"""
+提取正确的原子类型列表，保持原始顺序
+"""
+
+from typing import List, Set, Tuple, Dict
+def extract_atom_types(trajectory_file: str) -> List[str]:
+    """
+    简单直观的实现，保持原始顺序
+    
+    参数:
+        trajectory_file: xyz轨迹文件的路径
+    
+    返回:
+        包含第一个构型中所有原子类型的列表（不重复，保持原始顺序）
+    """
+    with open(trajectory_file, 'r', encoding='utf-8') as f:
+        n_atoms = int(f.readline().strip())
+        f.readline()  # 跳过注释行
+        
+        types = []
+        for _ in range(n_atoms):
+            atom_type = f.readline().split()[1] # gases_analysis_5.py中原子类型在第二列（索引1）
+            if not atom_type.isdigit():  # 过滤数字
+                types.append(atom_type)
+    
+    # 去重但保持顺序
+    result = []
+    seen = set()
+    for atom in types:
+        if atom not in seen:
+            seen.add(atom)
+            result.append(atom)
+    
+    return result

dcg_sci_tool-0.1.0/src/dcg-sci-tool/sum_to_n.py

@@ -0,0 +1,28 @@
+"""
+Core summation module.
+"""
+
+    
+
+def sum_to_n(n: int) -> int:
+    """
+    Calculate the sum of all integers from 1 to n inclusive.
+
+    Args:
+        n (int): The upper limit (must be a positive integer).
+
+    Returns:
+        int: The sum 1 + 2 + ... + n.
+
+    Raises:
+        ValueError: If n is not a positive integer.
+
+    Examples:
+        >>> sum_to_n(5)
+        15
+        >>> sum_to_n(100)
+        5050
+    """
+    if not isinstance(n, int) or n <= 0:
+        raise ValueError("n must be a positive integer.")
+    return n * (n + 1) // 2  # 使用高斯求和公式，效率O(1)