3 |
|
#include <fstream> |
4 |
|
|
5 |
|
#include "ReadWrite.hpp" |
6 |
+ |
#include "simError.h" |
7 |
|
|
8 |
|
|
9 |
|
StatWriter::StatWriter( SimInfo* the_entry_plug ){ |
10 |
|
|
11 |
|
entry_plug = the_entry_plug; |
12 |
< |
|
13 |
< |
strcpy( outName, entry_plug->statusName ); |
14 |
< |
outFile.open(outName, ios::out | ios::trunc ); |
15 |
< |
|
16 |
< |
if( !outFile ){ |
12 |
> |
|
13 |
> |
#ifdef IS_MPI |
14 |
> |
if(worldRank == 0 ){ |
15 |
> |
#endif // is_mpi |
16 |
> |
|
17 |
> |
strcpy( outName, entry_plug->statusName ); |
18 |
|
|
19 |
< |
cerr << "Could not open \"" << outName << "\" for stat output.\n"; |
20 |
< |
exit(8); |
19 |
> |
std::cerr << "Opening " << outName << " for stat\n"; |
20 |
> |
|
21 |
> |
outFile.open(outName, ios::out | ios::trunc ); |
22 |
> |
|
23 |
> |
if( !outFile ){ |
24 |
> |
|
25 |
> |
sprintf( painCave.errMsg, |
26 |
> |
"Could not open \"%s\" for stat output.\n", |
27 |
> |
outName); |
28 |
> |
painCave.isFatal = 1; |
29 |
> |
simError(); |
30 |
> |
} |
31 |
> |
|
32 |
> |
//outFile.setf( ios::scientific ); |
33 |
> |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
34 |
> |
|
35 |
> |
|
36 |
> |
|
37 |
> |
#ifdef IS_MPI |
38 |
|
} |
39 |
< |
|
40 |
< |
//outFile.setf( ios::scientific ); |
41 |
< |
outFile << "#time(fs)\ttot_E\tpotential\tkinetic\ttemperature\n"; |
42 |
< |
|
39 |
> |
|
40 |
> |
sprintf( checkPointMsg, |
41 |
> |
"Sucessfully opened output file for stating.\n"); |
42 |
> |
MPIcheckPoint(); |
43 |
> |
#endif // is_mpi |
44 |
> |
|
45 |
|
tStats = new Thermo( entry_plug ); |
46 |
|
} |
47 |
|
|
48 |
|
StatWriter::~StatWriter( ){ |
49 |
|
|
50 |
< |
outFile.close(); |
51 |
< |
delete tStats; |
50 |
> |
#ifdef IS_MPI |
51 |
> |
if(worldRank == 0 ){ |
52 |
> |
#endif // is_mpi |
53 |
> |
|
54 |
> |
outFile.close(); |
55 |
> |
delete tStats; |
56 |
> |
|
57 |
> |
#ifdef IS_MPI |
58 |
> |
} |
59 |
> |
#endif // is_mpi |
60 |
|
} |
61 |
|
|
62 |
|
void StatWriter::writeStat( double currentTime ){ |
63 |
|
|
64 |
< |
outFile.precision(8); |
65 |
< |
outFile |
66 |
< |
<< currentTime << "\t" |
67 |
< |
<< tStats->getTotalE() << "\t" |
68 |
< |
<< tStats->getPotential() << "\t" |
69 |
< |
<< tStats->getKinetic() << "\t" |
70 |
< |
<< tStats->getTemperature() << "\n"; |
71 |
< |
outFile.flush(); |
64 |
> |
double totE, potE, kinE, temp; |
65 |
> |
|
66 |
> |
totE = tStats->getTotalE(); |
67 |
> |
potE = tStats->getPotential(); |
68 |
> |
kinE = tStats->getKinetic(); |
69 |
> |
temp = tStats->getTemperature(); |
70 |
> |
|
71 |
> |
#ifdef IS_MPI |
72 |
> |
if(worldRank == 0 ){ |
73 |
> |
#endif // is_mpi |
74 |
> |
|
75 |
> |
outFile.precision(8); |
76 |
> |
outFile |
77 |
> |
<< currentTime << "\t" |
78 |
> |
<< totE << "\t" |
79 |
> |
<< potE << "\t" |
80 |
> |
<< kinE << "\t" |
81 |
> |
<< temp << "\n"; |
82 |
> |
outFile.flush(); |
83 |
> |
|
84 |
> |
#ifdef IS_MPI |
85 |
> |
} |
86 |
> |
#endif // is_mpi |
87 |
|
} |