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
|
#include <ncoils.h>
struct hept_pref *read_matrix(FILE *IN) {
int i,j;
int pt,aa_len;
int win;
float m_g,sd_g,m_cc,sd_cc,sc;
float hept[7];
char buff[1000],junk[1000];
struct hept_pref *h;
aa_len = strlen(AAs);
h = (struct hept_pref*)malloc(sizeof(struct hept_pref));
h->m = (float**)malloc(aa_len*sizeof(float*));
for(i=0; i<aa_len; ++i) {
h->m[i]=(float*)malloc(7*sizeof(float));
for(j=0; j<7; ++j) {
h->m[i][j]=-1;
}
}
h->f = (struct fit_dat*)malloc(sizeof(struct fit_dat));
h->n = 0;
h->smallest=1.0;
while(fgets(buff,999,IN)!=NULL) {
if(buff[0]!='%') {
if((strncmp(buff,"uw ",3)==0) || (strncmp(buff,"w ",2)==0)) {
i = h->n;
if(strncmp(buff,"uw ",3)==0) { h->f[i].w=0; }
else { h->f[i].w=1; }
sscanf(buff,"%s %d %f %f %f %f %f",
&junk[0],&win,&m_cc,&sd_cc,&m_g,&sd_g,&sc);
h->f[i].win = win;
h->f[i].m_cc = (float)m_cc;
h->f[i].sd_cc = (float)sd_cc;
h->f[i].m_g = (float)m_g;
h->f[i].sd_g = (float)sd_g;
h->f[i].sc = (float)sc;
h->n++;
h->f = (struct fit_dat*)realloc(h->f,((h->n)+1)*sizeof(struct fit_dat));
if((h->n)>=9) {
fprintf(stderr,"Error: too many window parms in matrix file\n");
exit(-1);
}
} else if(buff[0]>='A' && buff[0]<='Z') { /* AA data */
pt = (int)(buff[0]-'A');
if(h->m[pt][0]==-1) {
sscanf(buff,"%s%f%f%f%f%f%f%f",
&junk[0],
&hept[0],&hept[1],&hept[2],&hept[3],&hept[4],
&hept[5],&hept[6]);
for(i=0; i<7; ++i) {
h->m[pt][i] = (float)hept[i];
if(h->m[pt][i]>0) {
if(h->m[pt][i]<h->smallest) { h->smallest = h->m[pt][i]; }
} else {
h->m[pt][i]=-1; /* Don't permit zero values */
}
}
/* printf("AA %c %4.2f %4.2f %4.2f %4.2f %4.2f %4.2f %4.2f\n",buff[0],
h->m[pt][0],h->m[pt][1],h->m[pt][2],h->m[pt][3],h->m[pt][4],
h->m[pt][5],h->m[pt][6]);
*/
} else {
fprintf(stderr,"Warning: multiple entries for AA %c in matrix file\n",buff[0]);
}
} else {
fprintf(stderr,"Warning: strange characters in matrix file\n");
fprintf(stderr,"Ignoring line: %s",buff);
}
}
}
return h;
}
|
