87 |
|
} |
88 |
|
|
89 |
|
dumpWriter = createDumpWriter(); |
90 |
< |
eorWriter = createEorWriter(); |
90 |
> |
|
91 |
|
statWriter = createStatWriter(); |
92 |
|
|
93 |
< |
dumpWriter->writeDump(); |
94 |
< |
eorWriter->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(); |
156 |
< |
eorWriter->writeDump(); |
154 |
> |
dumpWriter->writeDumpAndEor(); |
155 |
|
currSample += sampleTime; |
156 |
|
} |
157 |
|
|
171 |
|
|
172 |
|
|
173 |
|
void VelocityVerletIntegrator::finalize() { |
174 |
+ |
dumpWriter->writeEor(); |
175 |
|
|
177 |
– |
dumpWriter->writeDump(); |
178 |
– |
eorWriter->writeDump(); |
179 |
– |
|
176 |
|
delete dumpWriter; |
181 |
– |
delete eorWriter; |
177 |
|
delete statWriter; |
178 |
|
|
179 |
|
dumpWriter = NULL; |
185 |
– |
eorWriter = NULL; |
180 |
|
statWriter = NULL; |
181 |
|
|
182 |
|
} |
195 |
|
} |
196 |
|
|
197 |
|
DumpWriter* VelocityVerletIntegrator::createDumpWriter() { |
198 |
< |
return new DumpWriter(info_, info_->getDumpFileName()); |
198 |
> |
return new DumpWriter(info_); |
199 |
|
} |
200 |
|
|
207 |
– |
DumpWriter* VelocityVerletIntegrator::createEorWriter() { |
208 |
– |
return new DumpWriter(info_, getPrefix(info_->getDumpFileName()) + ".eor"); |
209 |
– |
} |
210 |
– |
|
201 |
|
StatWriter* VelocityVerletIntegrator::createStatWriter() { |
202 |
|
return new StatWriter(info_->getStatFileName()); |
203 |
|
} |