lammpstrj文件中,一共有五列数据,第一列是原子序号,第二列是原子类别,后三列是原子坐标,请调整上述C语言代码
时间: 2024-04-24 09:25:36 浏览: 13
如果你的.lammpstrj文件中的每一行有五列数据(原子序号、原子类别、x坐标、y坐标、z坐标),你可以使用以下修改后的C语言代码来计算每个分子的均方回转半径:
```c
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
typedef struct {
double x, y, z;
} Atom;
double calculate_distance(Atom atom1, Atom atom2) {
double dx = atom2.x - atom1.x;
double dy = atom2.y - atom1.y;
double dz = atom2.z - atom1.z;
return sqrt(dx*dx + dy*dy + dz*dz);
}
double calculate_radius_of_gyration(Atom* atoms, int num_atoms) {
double sum_distance_squared = 0.0;
Atom center_of_mass = {0.0, 0.0, 0.0};
// 计算质心
for (int i = 0; i < num_atoms; i++) {
center_of_mass.x += atoms[i].x;
center_of_mass.y += atoms[i].y;
center_of_mass.z += atoms[i].z;
}
center_of_mass.x /= num_atoms;
center_of_mass.y /= num_atoms;
center_of_mass.z /= num_atoms;
// 计算平方距离和
for (int i = 0; i < num_atoms; i++) {
double dx = atoms[i].x - center_of_mass.x;
double dy = atoms[i].y - center_of_mass.y;
double dz = atoms[i].z - center_of_mass.z;
sum_distance_squared += dx*dx + dy*dy + dz*dz;
}
// 计算均方回转半径
double radius_of_gyration = sqrt(sum_distance_squared / num_atoms);
return radius_of_gyration;
}
int main() {
FILE* file = fopen("path/to/your/file.lammpstrj", "r");
if (file == NULL) {
printf("无法打开文件\n");
return 1;
}
int num_atoms;
fscanf(file, "%*s %*s %d", &num_atoms);
fscanf(file, "%*s"); // 忽略掉第三行
Atom* atoms = (Atom*)malloc(num_atoms * sizeof(Atom));
// 读取原子坐标
for (int i = 0; i < num_atoms; i++) {
int atom_id, atom_type;
fscanf(file, "%d %d %lf %lf %lf", &atom_id, &atom_type, &atoms[i].x, &atoms[i].y, &atoms[i].z);
}
fclose(file);
// 计算均方回转半径
double radius_of_gyration = calculate_radius_of_gyration(atoms, num_atoms);
printf("均方回转半径: %lf\n", radius_of_gyration);
free(atoms);
return 0;
}
```
请将代码中的`"path/to/your/file.lammpstrj"`替换为你的.lammpstrj文件的实际路径。这段代码将读取.lammpstrj文件,并计算每个分子的均方回转半径。输出结果为系统的均方回转半径。