1 |
|
/* |
2 |
< |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
2 |
> |
* Copyright (c) 2005, 2010 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
5 |
|
* non-exclusive, royalty free, license to use, modify and |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
#define _LARGEFILE_SOURCE64 |
46 |
|
#include "io/StatWriter.hpp" |
47 |
|
#include "utils/simError.h" |
48 |
|
|
49 |
+ |
using namespace std; |
50 |
+ |
|
51 |
|
namespace OpenMD { |
52 |
|
StatsBitSet parseStatFileFormat(const std::string& format) { |
53 |
|
StringTokenizer tokenizer(format, " ,;|\t\n\r"); |
142 |
|
statfile_.precision(8); |
143 |
|
for (int i =0; i < mask_.size(); ++i) { |
144 |
|
if (mask_[i]) { |
145 |
< |
statfile_ << "\t" << s[i]; |
145 |
> |
if (! isinf(s[i]) && ! isnan(s[i])){ |
146 |
> |
statfile_ << "\t" << s[i]; |
147 |
> |
} |
148 |
> |
else{ |
149 |
> |
sprintf( painCave.errMsg, |
150 |
> |
"StatWriter detected a numerical error writing: %s ", |
151 |
> |
Stats::getTitle(i).c_str()); |
152 |
> |
painCave.isFatal = 1; |
153 |
> |
simError(); |
154 |
> |
} |
155 |
|
} |
156 |
|
} |
157 |
|
statfile_ << std::endl; |
160 |
|
|
161 |
|
#ifdef IS_MPI |
162 |
|
} |
163 |
+ |
errorCheckPoint(); |
164 |
|
#endif // is_mpi |
165 |
|
} |
166 |
|
|