| 68 |
|
|
| 69 |
|
ElementsTable::~ElementsTable() { |
| 70 |
|
std::vector<Element*>::iterator i; |
| 71 |
< |
for (i = elements_.begin(); i != elements_.end(); i++) |
| 71 |
> |
for (i = elements_.begin(); i != elements_.end(); ++i) |
| 72 |
|
delete *i; |
| 73 |
|
} |
| 74 |
|
|
| 75 |
|
void ElementsTable::ParseLine(const char *line) { |
| 76 |
|
int num, maxbonds; |
| 77 |
< |
char symbol[5]; |
| 77 |
> |
char symbol[6]; |
| 78 |
|
char name[256]; |
| 79 |
|
RealType Rcov,Rvdw,mass, elNeg, ionize, elAffin; |
| 80 |
|
RealType red, green, blue; |
| 269 |
|
Init(); |
| 270 |
|
|
| 271 |
|
std::vector<Element*>::iterator i; |
| 272 |
< |
for (i = elements_.begin();i != elements_.end();i++) |
| 272 |
> |
for (i = elements_.begin();i != elements_.end(); ++i) |
| 273 |
|
if (!strncasecmp(sym,(*i)->GetSymbol(),2)) |
| 274 |
|
return((*i)->GetAtomicNum()); |
| 275 |
|
|
| 326 |
|
simError(); |
| 327 |
|
} |
| 328 |
|
|
| 329 |
< |
char charBuffer[BUFF_SIZE]; |
| 329 |
> |
|
| 330 |
|
if ((*ifsP)) { |
| 331 |
+ |
char charBuffer[BUFF_SIZE]; |
| 332 |
|
while(ifsP->getline(charBuffer,BUFF_SIZE)) |
| 333 |
|
ParseLine(charBuffer); |
| 334 |
< |
|
| 334 |
> |
|
| 335 |
|
if (ifs1) |
| 336 |
|
ifs1.close(); |
| 337 |
|
if (ifs2) |
