Crystal space structure transformation method and system

Abstract

The invention discloses a crystal space structure transformation method and system. The method comprises the following steps: reading a crystal file, converting cell parameters, intramolecular atomiccoordinates and space group information in the file into an object-oriented data structure for storage, and converting the object-oriented data structure into a new object data structure, copying cellattributes and space group attributes in a crystal structure in the object-oriented data structure to corresponding attributes in a new crystal structure, reading position information of all atoms ina molecule in the molecular structure, and determining an atomic chain of each atom according to the position information of the atoms; calculating crystal lattice energy, and adjusting cell attribute parameters and flexible bond values according to a set step length; and converting the new object data structure into an object-oriented data structure, and storing the object-oriented data structure. According to the method and the system, the parameter space of the crystal is converted from describing the fractional coordinate of each atom in the crystal cell into describing the relative position between two adjacent atoms in the crystal through conversion, so that the whole parameter space is continuously changed in the crystal evolution process.

Description

technical field [0001] The present invention relates to crystal display, and in particular, to a method and system for transforming crystal spatial structure. Background technique [0002] The current way to describe the 3D microscopic spatial structure of a crystal is mainly to describe the unit cell parameters, the relative coordinates of each atom of the molecule in the asymmetric unit in the crystal in the unit cell, and the space group. The specific method is described as follows: [0003] Cell parameters [0004] The most basic geometric unit that constitutes a crystal is called a unit cell, which has the same shape and size as the parallelepiped unit of the space lattice, and retains all the characteristics of the entire lattice. [0005] The unit cell is a parallelepiped unit that completely reflects the chemical-structural characteristics of the three-dimensional distribution of atoms or ions in the crystal. Among them, the one that can maintain the symmetry of t...

AI Technical Summary

Problems solved by technology

Then, it is difficult to directly calculate the crystal structure after rotation by the above description method

If in the global optimization algorithm of crystal search, it is impossible to scan the specified flexible bond for the crystal structure

This makes the entire process of crystal search and optimization a discontinuous process that can only be done by trial and error

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