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 static const char * FLUSH_TO_DISK_FREQUENCY
Position getCurrentSnapshotNumber() const
static const Size FLUSH_TO_DISK_FREQUENCY
Local class for handling options.
Options options
The available options for this class.
Size getNumberOfSnapShotsInBuffer()
vector< SnapShot > snapshot_buffer_
Size flush_to_disk_frequency_
Local class for handling default values for the options.
const ForceField * force_field_ptr_
Position current_snapshot_
TrajectoryFile * trajectory_file_ptr_
#define BALL_CREATE(name)