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7 #ifndef BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H
8 #define BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H
10 #ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
14 #ifndef BALL_DATATYPE_OPTIONS_H
18 #ifndef BALL_SYSTEM_FILE_H
125 virtual bool setup();
137 virtual void clear();
145 virtual bool isValid()
const;
155 void setSystem(
System* my_system);
158 System* getSystem()
const;
176 void setFlushToDiskFrequency(
Size number);
181 Size getFlushToDiskFrequency()
const;
189 virtual void takeSnapShot();
197 virtual bool applySnapShot(
Size number);
203 virtual bool applyFirstSnapShot();
210 virtual bool applyNextSnapShot();
217 virtual bool applyLastSnapShot();
221 virtual void flushToDisk();
279 double calculateKineticEnergy_();
286 #endif // BALL_MOLMEC_COMMON_SNAPSHOTMANAGER_H
Position getCurrentSnapshotNumber() const
Size getNumberOfSnapShotsInBuffer()
Local class for handling options.
static const char * FLUSH_TO_DISK_FREQUENCY
TrajectoryFile * trajectory_file_ptr_
const ForceField * force_field_ptr_
Options options
The available options for this class.
Position current_snapshot_
static const Size FLUSH_TO_DISK_FREQUENCY
#define BALL_CREATE(name)
vector< SnapShot > snapshot_buffer_
Local class for handling default values for the options.
Size flush_to_disk_frequency_