| 315 |
|
// Randomize a vector of ints: |
| 316 |
|
|
| 317 |
|
vector<int> ids; |
| 318 |
< |
for (int i = 0; i < sites.size(); i++) ids.push_back(i); |
| 318 |
> |
for (unsigned int i = 0; i < sites.size(); i++) ids.push_back(i); |
| 319 |
|
std::random_shuffle(ids.begin(), ids.end()); |
| 320 |
|
|
| 321 |
|
Molecule* mol; |
| 368 |
|
|
| 369 |
|
oldMdFile.getline(buffer, MAXLEN); |
| 370 |
|
|
| 371 |
< |
int i = 0; |
| 371 |
> |
unsigned int i = 0; |
| 372 |
|
while (!oldMdFile.eof()) { |
| 373 |
|
|
| 374 |
|
//correct molecule number |
| 375 |
|
if (strstr(buffer, "nMol") != NULL) { |
| 376 |
< |
if(i<nMol.size()){ |
| 376 |
> |
if (i<nMol.size()){ |
| 377 |
|
sprintf(buffer, "\tnMol = %i;", nMol.at(i)); |
| 378 |
|
newMdFile << buffer << std::endl; |
| 379 |
|
i++; |