摘要
利用坐标变换及相应的矩阵乘法，设计了晶体结构测定数据中的原子分数坐标转化为自然坐标的方法及实现这种转移的ＦＯＲＴＲＡＮ程序。提示：由原子分数坐标及晶胞参数运行此程序得原子间的键长、键角及二面角值。
The conversion of atomic coordinates in crystal structure into internal coordinates was discussed by means of coordinate transformation and matrix multiplication.The corresponding FORTARN program was designed.Bond lengths,bond angles and dihedral angles were obtained from atomic coordinates and parameters in crystal cell.
出处
《河南医科大学学报》
1997年第4期39-42,共4页
Journal of Henan Medical University
