| 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) || |
