| 18 |
|
|
| 19 |
|
if(!output){ |
| 20 |
|
sprintf( painCave.errMsg, |
| 21 |
< |
"Could not open \"s\" for z constrain output \n", |
| 21 |
> |
"Could not open %s for z constrain output \n", |
| 22 |
|
filename); |
| 23 |
|
painCave.isFatal = 1; |
| 24 |
|
simError(); |
| 25 |
|
} |
| 26 |
|
output << "#number of z constrain molecules" << endl; |
| 27 |
|
output << "#global Index of molecule\tzPos" << endl; |
| 28 |
< |
output << "every frame will contain below data" <<endl; |
| 28 |
> |
output << "#every frame will contain below data" <<endl; |
| 29 |
|
output << "#time(fs)" << endl; |
| 30 |
|
output << "#number of fixed z-constrain molecules" << endl; |
| 31 |
|
output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl; |
| 86 |
|
int *MolToProcMap; |
| 87 |
|
MolToProcMap = mpiSim->getMolToProcMap(); |
| 88 |
|
|
| 89 |
< |
for(int i = 0; i < parameters->size(); i++){ |
| 89 |
> |
for(int i = 0; i < (int)(parameters->size()); i++){ |
| 90 |
|
|
| 91 |
|
globalIndexOfCurMol = (*parameters)[i].zconsIndex; |
| 92 |
|
whichNode = MolToProcMap[globalIndexOfCurMol]; |
| 171 |
|
|
| 172 |
|
output << parameters->size() << endl; |
| 173 |
|
|
| 174 |
< |
for(int i =0 ; i < parameters->size(); i++) |
| 174 |
> |
for(int i =0 ; i < (int)(parameters->size()); i++) |
| 175 |
|
output << (*parameters)[i].zconsIndex << "\t" << (*parameters)[i].zPos << endl; |
| 176 |
|
|
| 177 |
|
#ifdef IS_MPI |
