-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathop_serial.c
218 lines (206 loc) · 6.16 KB
/
op_serial.c
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#define NUMATOMS 13500 // 单原子数 Ni Ti
#define CUTOFF 4.5 // 截断距离
#define STEP 100000 // 步长
#define FINALSTEP 500000
void quicksort(float c[], int low, int high)
{
int i = low;
int j = high;
float temp = c[i];
if(low < high)
{
while(i < j)
{
while((c[j] >= temp) && (i < j))
{
j--;
}
c[i] = c[j];
while((c[i] <= temp) && (i < j))
{
i++;
}
c[j] = c[i];
}
c[i] = temp;
quicksort(c, low, i-1);
quicksort(c, j+1, high);
}
}
int main(int argc, char* argv[])
{
int step;
for(step = 100000; step <= FINALSTEP; step = step + STEP)
{
int a, b, d;
int e[6] = {0,0,0,0,0,0}; // 用于统计严重偏离平衡位置的原子
float esum;
float f0, f1, f2;
float x, y, z;
float rx, ry, rz;
float x_cut, y_cut, z_cut;
float c[200];
float xx, yy, zz, xy, yz, xz;
char buf1[256], buf2[256];
float Ni[NUMATOMS*3];
float Ti[NUMATOMS*3];
FILE *fin;
FILE *pin;
sprintf(buf1, "%d.cfg", step);
if((fin=fopen(buf1, "r"))==NULL) exit(0);
fscanf(fin, "%*[^\n]%*c");
fscanf(fin, "%*[^\n]%*c");
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &xx);
fscanf(fin, "%*[^\n]%*c");
fscanf(fin, "%*[^\n]%*c");
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &xy);
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &yy);
fscanf(fin, "%*[^\n]%*c");
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &xz);
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &yz);
fscanf(fin, "%*7c\n%*c%f%*[^\n]%*c", &zz);
for(a = 0; a < 4; a++) fscanf(fin, "%*[^\n]%*c");
for(a = 0; a < NUMATOMS; a++)
{
fscanf(fin, "%f\n%f\n%f%*[^\n]%*c",&Ni[a*3], &Ni[a*3+1], &Ni[a*3+2]);
}
for(a = 0; a < 2; a++) fscanf(fin,"%*c%*[^\n]%*c");
for(a = 0; a < NUMATOMS; a++)
{
fscanf(fin, "%f\n%f\n%f%*[^\n]%*c", &Ti[a*3], &Ti[a*3+1], &Ti[a*3+2]);
}
fclose(fin);
x_cut = xx - CUTOFF;
y_cut = yy - CUTOFF;
z_cut = zz - CUTOFF;
sprintf(buf2, "op_%d.txt", step);
if((pin = fopen(buf2, "w")) == NULL) exit(0);
for(a = 0; a < NUMATOMS; a++)
{
d = 0;
for(b=0; b < NUMATOMS; b++)
{
rx = (Ti[b*3] - Ni[a*3]);
ry = (Ti[b*3+1] - Ni[a*3+1]);
rz = (Ti[b*3+2] - Ni[a*3+2]);
x = fabs(rx * xx + ry * xy + rz * xz);
if(x >= x_cut) x = xx - x;
else if ( x <= CUTOFF) x = x;
else continue;
y = fabs(ry * yy + rz * yz);
if(y >= y_cut)y = yy - y;
else if ( y <= CUTOFF) y = y;
else continue;
z = fabs(rz*zz);
if(z >= z_cut) z = zz - z;
else if ( z <= CUTOFF) z = z;
else continue;
c[d] = sqrt(x*x + y*y + z*z);
d++;
}
quicksort(c, 0, d-1);
f0 = (c[0] + c[1] + c[6] + c[7]) / 2.0;
f1 = (c[2] + c[5] + c[3] + c[4]) / 2.0;
f2 = (f1 * (5.22 + 5.37) - f0 * (5.22 + 5.02)) / (5.22 * (5.02 - 5.37));
//阶梯函数。。
if(f2 <- 1.5)
{
f2 = -2.0;
e[0]++;
}
else if(f2 >= -1.5 && f2 <- 0.2)
{
f2 = -1.0;
e[1]++;
}
else if(f2 >= -0.2 && f2 < 0.1)
{
f2 = 0.2;
e[2]++;
}
else if(f2 >= 0.1 && f2 < 1.8115)
{
f2 = 1.0;
e[3]++;
}
else if(f2 >= 1.8115 && f2 < 2.9)
{
f2 = 2.6133;
e[4]++;
}
else
{
f2 = 3.5;
e[5]++;
}
fprintf(pin, "%.2f %.2f %.2f %.2f %.2f %.2f %.2f %.2f %.4f\n", c[0], c[1], c[2], c[3], c[4], c[5], c[6], c[7], f2);
}
fprintf(pin, "\n");
fprintf(pin, "\n");
for(a = 0; a < NUMATOMS; a++)
{
d = 0;
for(b = 0; b < NUMATOMS; b++)
{
rx = (Ni[b*3] - Ti[a*3]);
ry = (Ni[b*3+1] - Ti[a*3+1]);
rz = (Ni[b*3+2] - Ti[a*3+2]);
if(x >= x_cut) x = xx - x;
else if ( x <= CUTOFF) x = x;
else continue;
y = fabs(ry * yy + rz * yz);
if(y >= y_cut)y = yy - y;
else if ( y <= CUTOFF) y = y;
else continue;
z = fabs(rz*zz);
if(z >= z_cut) z = zz - z;
else if ( z <= CUTOFF) z = z;
else continue;
c[d] = sqrt(x*x + y*y + z*z);
d++;
}
quicksort(c, 0, d-1);
f0 = (c[0] + c[7] + c[1] + c[6])/2.0;
f1 = (c[2] + c[5] + c[3] + c[4])/2.0;
f2 = (f1 * (5.22 + 5.37) - f0 * (5.22 + 5.02)) / (5.22* (5.02 - 5.37));
if(f2 <- 1.5)
{
f2 = -2.0;
e[0]++;
}
else if(f2 >= -1.5 && f2 <- 0.2)
{
f2 = -1.0;
e[1]++;
}
else if(f2 >= -0.2 && f2 < 0.1)
{
f2 = 0.2;
e[2]++;
}
else if(f2 >= 0.1 && f2 < 1.8115)
{
f2 = 1.0;
e[3]++;
}
else if(f2 >= 1.8115 && f2 < 2.9)
{
f2 = 2.6133;
e[4]++;
}
else
{
f2 = 3.5;
e[5]++;
}
fprintf(pin,"%.2f %.2f %.2f %.2f %.2f %.2f %.2f %.2f %.4f\n",c[0],c[1],c[2],c[3],c[4],c[5],c[6],c[7],f2);
}
esum = (e[0] + e[1] + e[2] + e[3] + e[4] + e[5])*1.0;
fprintf(pin,"B2: %.4f B19: %.4f B19': %.4f BCO: %.4f defect: %.4f\n",e[1]/esum, e[2]/esum, e[3]/esum, e[4]/esum, (e[0]+e[5])/esum);
fclose(pin);
}
return 0;
}