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 |