// Execute Method
bool Export::process(DUQ& duq, ProcessPool& procPool)
{
/*
* Export data from the target Configuration(s)
*/
// Loop over target Configurations
for (RefListItem<Configuration,bool>* ri = targetConfigurations_.first(); ri != NULL; ri = ri->next)
{
// Grab Configuration pointer
Configuration* cfg = ri->item;
// Retrieve control parameters from Configuration
const char* saveTrajectory = variableAsChar(cfg, "SaveTrajectory");
/*
* Save XYZ Trajectory
*/
if (!DUQSys::isEmpty(saveTrajectory))
{
Messenger::print("Export: Appending to trajectory output file '%s'...\n", cfg->outputCoordinatesFile());
// Only the pool master saves the data
if (procPool.isMaster())
{
// Open the file
LineParser parser;
if (!parser.appendOutput(saveTrajectory))
{
parser.closeFiles();
procPool.stop();
return false;
}
else if (!writeConfigurationXYZ(parser, cfg, cfg->name()))
{
Messenger::print("Export: Failed to append to trajectory file.\n");
parser.closeFiles();
procPool.stop();
return false;
}
procPool.proceed();
}
else if (!procPool.decision()) return false;
Messenger::print("Export: Finished appending trajectory file.\n");
}
}
return true;
}
