| 1 |
#include <algorithm> |
| 2 |
#include <iostream> |
| 3 |
#include <vector> |
| 4 |
//#include <pair> |
| 5 |
#include "ZConsWriter.hpp" |
| 6 |
#include "simError.h" |
| 7 |
|
| 8 |
using namespace std; |
| 9 |
|
| 10 |
ZConsWriter::ZConsWriter(const char* filename, vector<ZConsParaItem>* thePara) |
| 11 |
{ |
| 12 |
//use master - slave mode, only master node writes to disk |
| 13 |
#ifdef IS_MPI |
| 14 |
if(worldRank == 0){ |
| 15 |
#endif |
| 16 |
|
| 17 |
output.open(filename); |
| 18 |
|
| 19 |
if(!output){ |
| 20 |
sprintf( painCave.errMsg, |
| 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; |
| 29 |
output << "#time(fs)" << endl; |
| 30 |
output << "#number of fixed z-constrain molecules" << endl; |
| 31 |
output << "#global Index of molecule\tzconstrain force\tcurrentZPos" << endl; |
| 32 |
|
| 33 |
parameters = thePara; |
| 34 |
writeZPos(); |
| 35 |
|
| 36 |
#ifdef IS_MPI |
| 37 |
} |
| 38 |
#endif |
| 39 |
|
| 40 |
} |
| 41 |
|
| 42 |
ZConsWriter::~ZConsWriter() |
| 43 |
{ |
| 44 |
|
| 45 |
#ifdef IS_MPI |
| 46 |
if(worldRank == 0 ){ |
| 47 |
#endif |
| 48 |
output.close(); |
| 49 |
#ifdef IS_MPI |
| 50 |
} |
| 51 |
#endif |
| 52 |
} |
| 53 |
|
| 54 |
/** |
| 55 |
* |
| 56 |
*/ |
| 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; |
| 62 |
|
| 63 |
for(int i = 0; i < num; i++) |
| 64 |
output << index[i] <<"\t" << fz[i] << "\t" << curZPos[i] << "\t" << zpos[i] <<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; |
| 73 |
} |
| 74 |
|
| 75 |
int whichNode; |
| 76 |
enum CommType { RequesPosAndForce, EndOfRequest} status; |
| 77 |
double pos; |
| 78 |
double force; |
| 79 |
double zconsPos; |
| 80 |
int localIndex; |
| 81 |
MPI_Status ierr; |
| 82 |
int tag = 0; |
| 83 |
|
| 84 |
if(worldRank == 0){ |
| 85 |
|
| 86 |
int globalIndexOfCurMol; |
| 87 |
int *MolToProcMap; |
| 88 |
MolToProcMap = mpiSim->getMolToProcMap(); |
| 89 |
|
| 90 |
for(int i = 0; i < (int)(parameters->size()); i++){ |
| 91 |
|
| 92 |
globalIndexOfCurMol = (*parameters)[i].zconsIndex; |
| 93 |
whichNode = MolToProcMap[globalIndexOfCurMol]; |
| 94 |
|
| 95 |
if(whichNode == 0){ |
| 96 |
|
| 97 |
for(int j = 0; j < num; j++) |
| 98 |
if(index[j] == globalIndexOfCurMol){ |
| 99 |
localIndex = j; |
| 100 |
break; |
| 101 |
} |
| 102 |
|
| 103 |
force = fz[localIndex]; |
| 104 |
pos = curZPos[localIndex]; |
| 105 |
|
| 106 |
} |
| 107 |
else{ |
| 108 |
status = RequesPosAndForce; |
| 109 |
MPI_Send(&status, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD); |
| 110 |
MPI_Send(&globalIndexOfCurMol, 1, MPI_INT, whichNode, tag, MPI_COMM_WORLD); |
| 111 |
MPI_Recv(&force, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
| 112 |
MPI_Recv(&pos, 1, MPI_DOUBLE, whichNode, tag, MPI_COMM_WORLD, &ierr); |
| 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; |
| 117 |
|
| 118 |
} //End of Request Loop |
| 119 |
|
| 120 |
//Send ending request message to slave nodes |
| 121 |
status = EndOfRequest; |
| 122 |
for(int i =1; i < mpiSim->getNProcessors(); i++) |
| 123 |
MPI_Send(&status, 1, MPI_INT, i, tag, MPI_COMM_WORLD); |
| 124 |
|
| 125 |
} |
| 126 |
else{ |
| 127 |
|
| 128 |
int whichMol; |
| 129 |
bool done = false; |
| 130 |
|
| 131 |
while (!done){ |
| 132 |
|
| 133 |
MPI_Recv(&status, 1, MPI_INT, 0, tag, MPI_COMM_WORLD, &ierr); |
| 134 |
|
| 135 |
switch (status){ |
| 136 |
|
| 137 |
case RequesPosAndForce : |
| 138 |
|
| 139 |
MPI_Recv(&whichMol, 1, MPI_INT, 0, tag, MPI_COMM_WORLD,&ierr); |
| 140 |
|
| 141 |
for(int i = 0; i < num; i++) |
| 142 |
if(index[i] == whichMol){ |
| 143 |
localIndex = i; |
| 144 |
break; |
| 145 |
} |
| 146 |
|
| 147 |
MPI_Send(&fz[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
| 148 |
MPI_Send(&curZPos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
| 149 |
MPI_Send(&zpos[localIndex], 1, MPI_DOUBLE, 0, tag, MPI_COMM_WORLD); |
| 150 |
break; |
| 151 |
|
| 152 |
case EndOfRequest : |
| 153 |
|
| 154 |
done = true; |
| 155 |
break; |
| 156 |
} |
| 157 |
|
| 158 |
} |
| 159 |
|
| 160 |
} |
| 161 |
|
| 162 |
#endif |
| 163 |
|
| 164 |
} |
| 165 |
|
| 166 |
/* |
| 167 |
* |
| 168 |
*/ |
| 169 |
void ZConsWriter::writeZPos(){ |
| 170 |
|
| 171 |
#ifdef IS_MPI |
| 172 |
if(worldRank == 0){ |
| 173 |
#endif |
| 174 |
|
| 175 |
output << parameters->size() << endl; |
| 176 |
|
| 177 |
for(int i =0 ; i < (int)(parameters->size()); i++) |
| 178 |
output << (*parameters)[i].zconsIndex << "\t" << (*parameters)[i].zPos << endl; |
| 179 |
|
| 180 |
#ifdef IS_MPI |
| 181 |
} |
| 182 |
#endif |
| 183 |
} |
