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; |