| 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; |
| 29 |
< |
output << "#time(fs)" << endl; |
| 30 |
< |
output << "#number of fixed z-constrain molecules" << endl; |
| 31 |
< |
output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl; |
| 26 |
> |
output << "#number of z constrain molecules" << std::endl; |
| 27 |
> |
output << "#global Index of molecule\tzPos" << std::endl; |
| 28 |
> |
output << "#every frame will contain below data" <<std::endl; |
| 29 |
> |
output << "#time(fs)" << std::endl; |
| 30 |
> |
output << "#number of fixed z-constrain molecules" << std::endl; |
| 31 |
> |
output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << std::endl; |
| 32 |
|
|
| 33 |
|
parameters = thePara; |
| 34 |
|
writeZPos(); |
| 57 |
|
void ZConsWriter::writeFZ(double time, int num, int* index, double* fz, double* curZPos, double* zpos){ |
| 58 |
|
|
| 59 |
|
#ifndef IS_MPI |
| 60 |
< |
output << time << endl; |
| 61 |
< |
output << num << endl; |
| 60 |
> |
output << time << std::endl; |
| 61 |
> |
output << num << std::endl; |
| 62 |
|
|
| 63 |
|
for(int i = 0; i < num; i++) |
| 64 |
< |
output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<endl; |
| 64 |
> |
output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<std::endl; |
| 65 |
|
|
| 66 |
|
#else |
| 67 |
|
int totalNum; |
| 68 |
|
MPI_Allreduce(&num, &totalNum, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
| 69 |
|
|
| 70 |
|
if(worldRank == 0){ |
| 71 |
< |
output << time << endl; |
| 72 |
< |
output << totalNum << endl; |
| 71 |
> |
output << time << std::endl; |
| 72 |
> |
output << totalNum << std::endl; |
| 73 |
|
} |
| 74 |
|
|
| 75 |
|
int whichNode; |
| 113 |
|
MPI_Recv(&zconsPos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
| 114 |
|
} |
| 115 |
|
|
| 116 |
< |
output << globalIndexOfCurMol << "\t" << force << "\t" << pos << "\t"<< zconsPos << endl; |
| 116 |
> |
output << globalIndexOfCurMol << "\t" << force << "\t" << pos << "\t"<< zconsPos << std::endl; |
| 117 |
|
|
| 118 |
|
} //End of Request Loop |
| 119 |
|
|
| 172 |
|
if(worldRank == 0){ |
| 173 |
|
#endif |
| 174 |
|
|
| 175 |
< |
output << parameters->size() << endl; |
| 175 |
> |
output << parameters->size() << std::endl; |
| 176 |
|
|
| 177 |
|
for(int i =0 ; i < (int)(parameters->size()); i++) |
| 178 |
< |
output << (*parameters)[i].zconsIndex << "\t" << (*parameters)[i].zPos << endl; |
| 178 |
> |
output << (*parameters)[i].zconsIndex << "\t" << (*parameters)[i].zPos << std::endl; |
| 179 |
|
|
| 180 |
|
#ifdef IS_MPI |
| 181 |
|
} |
