| 62 |
|
createRestFile_ = false; |
| 63 |
|
|
| 64 |
|
#ifdef IS_MPI |
| 65 |
< |
MPI_Status* istatus; |
| 65 |
> |
MPI_Status* istatus = NULL; |
| 66 |
|
#endif |
| 67 |
|
|
| 68 |
|
int printAny = 0; |
| 195 |
|
void RestWriter::writeRest(std::vector<std::map<int, Restraint::RealPair> > restInfo) { |
| 196 |
|
|
| 197 |
|
#ifdef IS_MPI |
| 198 |
< |
MPI_Status* istatus; |
| 198 |
> |
MPI_Status* istatus = NULL; |
| 199 |
|
#endif |
| 200 |
|
|
| 201 |
|
#ifndef IS_MPI |
| 202 |
< |
if (createRestFile_) (*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime(); |
| 202 |
> |
if (createRestFile_) (*output_) << info_->getSnapshotManager()->getCurrentSnapshot()->getTime(); |
| 203 |
|
|
| 204 |
|
// output some information about the molecules |
| 205 |
|
std::vector<std::map<int, Restraint::RealPair> >::const_iterator i; |
| 206 |
|
std::map<int, Restraint::RealPair>::const_iterator j; |
| 207 |
|
|
| 208 |
– |
cerr << "risize = " << restInfo.size() << "\n"; |
| 209 |
– |
|
| 208 |
|
if ( createRestFile_ ) { |
| 209 |
|
|
| 210 |
|
for( i = restInfo.begin(); i != restInfo.end(); ++i){ |
