| 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 |
< |
if (! std::isinf(s[i]) && ! std::isnan(s[i])){ |
| 146 |
< |
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 ", |
| 150 |
> |
"StatWriter detected a numerical error writing: %s ", |
| 151 |
|
Stats::getTitle(i).c_str()); |
| 152 |
|
painCave.isFatal = 1; |
| 153 |
|
simError(); |
| 154 |
< |
} |
| 152 |
< |
|
| 154 |
> |
} |
| 155 |
|
} |
| 156 |
|
} |
| 157 |
|
statfile_ << std::endl; |
