| 89 |
|
exit(1); |
| 90 |
|
} |
| 91 |
|
|
| 92 |
– |
mdFileName = dumpFileName; |
| 93 |
– |
mdFileName = mdFileName.substr(0, mdFileName.rfind(".")) + ".md"; |
| 94 |
– |
|
| 92 |
|
if (args_info.output_given){ |
| 93 |
|
prefix = args_info.output_arg; |
| 94 |
|
} else { |
| 95 |
< |
prefix = getPrefix(mdFileName); |
| 95 |
> |
prefix = getPrefix(dumpFileName); |
| 96 |
|
} |
| 97 |
|
std::string outputFilename = prefix + ".diff"; |
| 98 |
|
|
| 99 |
|
//parse md file and set up the system |
| 100 |
|
SimCreator creator; |
| 101 |
< |
SimInfo* info = creator.createSim(mdFileName, true); |
| 101 |
> |
SimInfo* info = creator.createSim(dumpFileName, true); |
| 102 |
|
|
| 103 |
|
SimInfo::MoleculeIterator mi; |
| 104 |
|
Molecule* mol; |