90 |
|
|
91 |
|
statWriter = createStatWriter(); |
92 |
|
|
93 |
< |
dumpWriter->writeDump(); |
93 |
> |
dumpWriter->writeDumpAndEor(); |
94 |
|
|
95 |
|
//save statistics, before writeStat, we must save statistics |
96 |
|
thermo.saveStat(); |
151 |
|
} |
152 |
|
|
153 |
|
if (currentSnapshot_->getTime() >= currSample) { |
154 |
< |
dumpWriter->writeDump(); |
155 |
< |
//eorWriter->writeDump(); |
154 |
> |
dumpWriter->writeDumpAndEor(); |
155 |
|
currSample += sampleTime; |
156 |
|
} |
157 |
|
|
171 |
|
|
172 |
|
|
173 |
|
void VelocityVerletIntegrator::finalize() { |
174 |
+ |
dumpWriter->writeEor(); |
175 |
|
|
176 |
– |
dumpWriter->writeDump(); |
177 |
– |
|
176 |
|
delete dumpWriter; |
177 |
|
delete statWriter; |
178 |
|
|
195 |
|
} |
196 |
|
|
197 |
|
DumpWriter* VelocityVerletIntegrator::createDumpWriter() { |
198 |
< |
return new DumpWriter(info_, info_->getDumpFileName()); |
198 |
> |
return new DumpWriter(info_); |
199 |
|
} |
200 |
|
|
201 |
|
StatWriter* VelocityVerletIntegrator::createStatWriter() { |