4 |
|
} |
5 |
|
|
6 |
|
PDBReader::~PDBReader(void) { |
7 |
< |
gzclose(PDBfile); |
7 |
> |
fclose(PDBfile); |
8 |
|
} |
9 |
|
|
10 |
|
|
11 |
< |
void PDBReader::setPDBfile(const char *fname) { |
12 |
< |
PDBfile = gzopen(fname, "r"); |
13 |
< |
if (PDBfile == Z_NULL) { |
11 |
> |
void PDBReader::setPDBfileName(const char *fname) { |
12 |
> |
PDBfile = fopen(fname, "r"); |
13 |
> |
if (PDBfile == NULL) { |
14 |
|
printf("Could not open PDB file %s\n", fname); |
15 |
|
exit(-1); |
16 |
< |
} |
16 |
> |
} else |
17 |
> |
setPDBfile(PDBfile); |
18 |
|
} |
19 |
|
|
20 |
+ |
void PDBReader::setPDBfile(FILE* myFile) { |
21 |
+ |
PDBfile = myFile; |
22 |
+ |
} |
23 |
+ |
|
24 |
|
vector<VDWAtom*> PDBReader::getAtomList() { |
25 |
|
|
26 |
|
char numstr[9]; |
36 |
|
ta = getTotAtoms(); |
37 |
|
theAtoms.reserve(ta); |
38 |
|
|
39 |
< |
gzrewind(PDBfile); |
39 |
> |
rewind(PDBfile); |
40 |
|
|
41 |
< |
while (!gzeof(PDBfile)) { |
42 |
< |
gzgets(PDBfile, buf, 150); |
41 |
> |
while (!feof(PDBfile)) { |
42 |
> |
fgets( buf, 150, PDBfile); |
43 |
|
if (!strcmp(buf, "END") || |
44 |
|
!strncmp(buf, "END ", 4) || |
45 |
|
!strncmp(buf, "TER ", 4) || |
89 |
|
unsigned int PDBReader::getTotAtoms(void) { |
90 |
|
char buf[150]; |
91 |
|
unsigned int ta = 0; |
92 |
< |
gzrewind(PDBfile); |
93 |
< |
while (!gzeof(PDBfile)) { |
94 |
< |
gzgets(PDBfile,buf,150); |
92 |
> |
rewind(PDBfile); |
93 |
> |
while (!feof(PDBfile)) { |
94 |
> |
fgets(buf,150,PDBfile); |
95 |
|
if (!strcmp(buf, "END") || |
96 |
|
!strncmp(buf, "END ", 4) || |
97 |
|
!strncmp(buf, "TER ", 4) || |