Indexing Program for Crystalline Polymer Fiber Patterns Based on Dichotomy Method

Wen-xian Hu; Tian-yi Ma; Guo-ming Liu

doi:10.11777/j.issn1000-3304.2025.25264

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Indexing Program for Crystalline Polymer Fiber Patterns Based on Dichotomy Method

Research Article (Emerging Young Scientists) | 更新时间：2026-03-23

- Indexing Program for Crystalline Polymer Fiber Patterns Based on Dichotomy Method
- Acta Polymerica Sinica Vol. 57, Issue 3, Pages: 609-620(2026)
- 作者机构：
  
  1.中国科学院化学研究所中国科学院工程塑料院重点实验室北京 100190
  2.中国科学院大学北京 100049
- 作者简介：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2025.25264
  CLC：
- CSTR：32057.14.GFZXB.2025.7515
- Received：18 October 2025，
  
  Accepted：10 November 2025，
  
  Online First：14 January 2026，
  
  Published：20 March 2026
- 稿件说明：
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胡文贤, 马天怡, 刘国明. 基于区域二分法的结晶高分子纤维衍射指标化程序. 高分子学报, 2026, 57(3), 609-620.

Hu, W. X.; Ma, T. Y.; Liu, G. M. Indexing program for crystalline polymer fiber patterns based on dichotomy method. Acta Polymerica Sinica (in Chinese), 2026, 57(3), 609-620.
胡文贤, 马天怡, 刘国明. 基于区域二分法的结晶高分子纤维衍射指标化程序. 高分子学报, 2026, 57(3), 609-620. DOI： 10.11777/j.issn1000-3304.2025.25264. CSTR： 32057.14.GFZXB.2025.7515.

Hu, W. X.; Ma, T. Y.; Liu, G. M. Indexing program for crystalline polymer fiber patterns based on dichotomy method. Acta Polymerica Sinica (in Chinese), 2026, 57(3), 609-620. DOI： 10.11777/j.issn1000-3304.2025.25264. CSTR： 32057.14.GFZXB.2025.7515.

摘要

指标化是分析未知物衍射图案得出晶体晶胞参数和衍射峰对应Miller指数的步骤，是晶体结构解析重要的组成部分. 高分子因其结晶的特殊性，使晶体结构解析工作很难通过软件自动化完成，其中也包括指标化. 为解决该问题，本工作以二分递进法作为核心算法，基于Python语言编写了可用于聚合物纤维衍射自动化指标化程序. 该程序可通过简单的参数输入，实现高分子正交晶系与单斜晶系的快速指标化. 为验证程序可靠性和效率，使用已知晶胞参数的3种聚合物对其进行了验证. 结果表明，程序准确性高，运算速度较快，达到了应用水平.

Abstract

Indexing

the process of deriving unit cell parameters from unknown diffraction patterns

is a crucial step in crystal structure determination. However

the crystallization behavior of polymers makes it difficult to accomplish crystal structure analysis

including indexing

using fully automated software. To address this issue

we developed an automated Python-based program for indexing polymer fiber diffraction patterns using the dichotomy method as the core algorithm. With simple parameter inputs

the program enables the rapid indexing of orthorhombic and monoclinic polymer systems. To validate its reliability and efficiency

the program was tested on several polymers with known unit-cell parameters. The results demonstrate excellent accuracy and rapid computational performance

indicating their suitability for practical applications.

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Keywords

references

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